Gaussian 09 GINC-KIMIK2098 CBGUSER 000157050 EM64L-G09RevD.01 31-Aug-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 288.2121999999998 0 1 AuxInfo=1/0/N:23,14,16,20,13,18,10,12,11,9,19,22,17,21,15,7,6,5,8,4,3,1,2/CRV:4.3,6.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14943.inp" -scrdir="/scratch/" chk=000157050.chk nprocshared=8 mem=21GB #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 000157050 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 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 22 23 23 23 8 43 21 22 22 5 8 9 14 6 10 24 7 13 25 11 15 26 12 27 11 28 29 12 30 31 32 33 34 35 16 36 37 38 39 40 17 18 17 41 42 19 20 44 21 45 21 46 23 47 48 49 1.4266 0.9725 1.3607 1.4047 1.2238 1.5475 1.5494 1.5452 1.5384 1.5443 1.545 1.0997 1.5478 1.5369 1.101 1.5394 1.5214 1.0991 1.526 1.0952 1.5274 1.0968 1.0975 1.5299 1.0952 1.096 1.0962 1.0975 1.095 1.0959 1.5263 1.0933 1.0964 1.0964 1.0916 1.0954 1.4072 1.4063 1.5061 1.0967 1.0973 1.4044 1.3944 1.0877 1.3939 1.0881 1.3905 1.0866 1.4999 1.0927 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 28 5 5 5 12 12 30 7 7 7 9 9 32 8 8 8 10 10 34 6 6 6 16 16 36 4 4 4 38 38 39 7 7 17 13 13 13 17 17 41 15 15 16 15 15 20 17 17 21 18 18 21 2 2 19 2 2 3 22 22 22 47 47 48 1 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 43 22 8 9 14 9 14 14 6 10 24 10 24 24 7 13 25 13 25 25 11 15 26 15 26 26 4 12 27 12 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 17 18 18 17 41 42 41 42 42 16 19 19 20 44 44 21 45 45 21 46 46 19 20 20 3 23 23 47 48 49 48 49 49 107.4525 114.1291 101.6586 111.3197 112.8835 110.4571 110.3845 109.8958 116.8253 104.1201 109.0729 111.6046 108.3392 106.3639 113.2713 112.2188 106.9674 110.2149 107.687 106.063 112.0563 112.6235 107.0315 110.4773 107.7534 106.5645 110.8698 108.4066 107.8287 105.1154 112.4409 112.1369 113.2584 110.8332 109.8171 107.8026 109.2119 105.6126 107.111 112.4995 110.2214 109.4392 110.9083 106.7043 111.7571 110.7774 110.0773 110.4453 108.0155 105.5466 105.8168 112.7322 110.4512 110.912 109.2085 107.6992 110.4113 111.1801 110.6337 108.7235 108.906 106.884 110.4599 112.7081 111.8308 106.7347 107.6062 107.2216 121.901 119.1361 118.9614 113.214 108.6296 109.3342 109.9072 108.1146 107.485 121.7909 119.524 118.6105 120.9515 120.2058 118.8427 120.7725 119.7863 119.4405 119.9125 119.6207 120.4665 120.0412 120.083 119.8748 125.7518 110.0394 124.2087 109.7237 109.3813 109.7313 108.6399 110.6636 108.6719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 22 22 21 21 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 11 11 26 26 1 1 1 4 4 4 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 36 36 36 37 37 37 7 7 18 18 7 7 17 17 13 13 41 41 42 42 15 15 16 16 15 15 44 44 17 17 45 45 18 18 46 46 2 2 2 3 3 3 1 1 1 2 2 2 2 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 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 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 8 8 8 21 21 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 4 12 27 19 20 3 23 6 10 24 6 10 24 6 10 24 1 12 27 1 12 27 1 12 27 11 28 29 11 28 29 11 28 29 38 39 40 38 39 40 38 39 40 7 13 25 7 13 25 7 13 25 12 30 31 12 30 31 12 30 31 11 15 26 11 15 26 11 15 26 16 36 37 16 36 37 16 36 37 9 32 33 9 32 33 9 32 33 17 18 17 18 17 18 10 34 35 10 34 35 10 34 35 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 17 41 42 17 41 42 17 41 42 16 19 16 19 20 44 20 44 15 19 15 19 15 19 21 45 21 45 21 46 21 46 2 20 2 20 2 19 2 19 47 48 49 47 48 49 179.2958 64.3983 -57.2163 90.3591 -89.9985 -0.1109 -179.9985 -160.9508 -37.4008 75.8256 -43.3303 80.2197 -166.5538 80.8116 -155.6383 -42.4119 -77.6624 39.2753 161.542 164.0961 -78.9662 43.3005 42.3541 159.2917 -78.4416 50.0379 -71.2685 172.4226 162.1929 40.8865 -75.4225 -75.7769 162.9167 46.6078 165.2673 -75.4393 45.45 52.2608 171.5542 -67.5565 -69.8125 49.4808 170.3701 42.8419 -82.7487 161.3311 -76.7814 157.6281 41.7079 166.442 40.8515 -75.0687 22.4133 -97.8797 143.1654 149.2913 28.9983 -89.9566 -92.7401 146.9669 28.0121 -47.4879 -172.7823 70.4298 79.1686 -46.1258 -162.9136 -165.5599 69.1457 -47.6421 -170.0198 69.2159 -49.3865 62.7371 -58.0272 -176.6296 -53.5544 -174.3187 67.0789 55.0976 -68.523 175.1248 -178.4363 57.9432 -58.409 -62.3895 173.9899 57.6377 17.183 -163.2526 -108.966 70.5984 134.2484 -46.1872 92.7955 -28.5981 -149.1313 -25.8113 -147.2049 92.2619 -148.2746 90.3318 -30.2014 -57.2148 66.5931 -178.4443 65.7821 -170.4101 -55.4474 -179.9354 -56.1276 58.835 2.027 124.588 -116.872 124.2524 -113.1866 5.3534 -118.2882 4.2728 122.8128 -48.2387 -170.6209 72.3592 73.9814 -48.4007 -165.4206 -169.8996 67.7182 -49.3017 -3.2731 179.9133 177.1618 0.3481 -179.4616 0.6329 0.1158 -179.7898 18.9565 -164.2017 140.6246 -42.5336 -102.3309 74.5108 -0.6869 179.0149 -177.602 2.0998 -0.2516 179.9486 179.6552 -0.1446 -179.8025 0.5544 0.4947 -179.1484 -179.7259 -0.0829 0.0722 179.7152 -60.5936 -179.6755 61.199 119.5167 0.4348 -118.6907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15424 LenP2D= 48825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.95D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00159 0.00207 0.00271 0.00507 0.00553 0.00618 0.00746 0.00857 0.01086 0.01246 0.01509 0.01581 0.01586 0.02017 0.02077 0.02085 0.02106 0.02188 0.02233 0.02483 0.02645 0.02848 0.03099 0.03392 0.03864 0.03943 0.04065 0.04166 0.04305 0.04485 0.04598 0.04674 0.04802 0.04917 0.04953 0.05042 0.05232 0.05341 0.05373 0.05432 0.05514 0.05560 0.05701 0.05824 0.05945 0.06341 0.06495 0.06925 0.07232 0.07260 0.07317 0.07428 0.07658 0.07927 0.08031 0.08065 0.08379 0.08454 0.09211 0.09436 0.10521 0.11179 0.11848 0.12119 0.12465 0.14644 0.15389 0.15728 0.15760 0.15922 0.16000 0.16019 0.16037 0.16170 0.16364 0.16510 0.16964 0.17949 0.19327 0.19899 0.21326 0.22177 0.22292 0.23034 0.23310 0.24172 0.24636 0.24973 0.25779 0.26401 0.26956 0.27402 0.27746 0.27854 0.28557 0.28706 0.28832 0.29191 0.29799 0.29891 0.31044 0.32282 0.33305 0.33491 0.33732 0.33786 0.33824 0.33971 0.33999 0.34024 0.34055 0.34071 0.34089 0.34106 0.34130 0.34149 0.34209 0.34254 0.34367 0.34408 0.34464 0.34503 0.34552 0.34802 0.34994 0.35082 0.35275 0.35899 0.36588 0.39469 0.40887 0.41431 0.43660 0.44655 0.46098 0.46421 0.47228 0.53902 0.64493 0.92653 RFO step: Lambda=-8.90596828D-08. 1 2 3 0.00095386 0.00000185 0.00000000 0.00000176 0.00000010 0.00000010 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 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 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 2.79821 1.87076 2.71064 2.66225 2.35898 2.97282 2.94163 2.94564 2.92344 2.94079 2.96207 2.09432 2.94234 2.92919 2.10416 2.94292 2.89204 2.10123 2.92752 2.10128 2.91655 2.09593 2.09444 2.94770 2.09024 2.08689 2.09150 2.09165 2.09070 2.08936 2.91593 2.08988 2.09216 2.09144 2.08567 2.08216 2.69306 2.67785 2.88269 2.09190 2.09896 2.67177 2.66529 2.07403 2.66189 2.07058 2.67285 2.05926 2.86089 2.08600 2.07750 2.08554 1.89165 2.18727 1.77852 1.92731 1.99250 1.90115 1.93502 1.92335 2.03942 1.83333 1.85907 1.96328 1.88139 1.87937 1.96314 1.99447 1.85578 1.92211 1.87329 1.84587 1.93900 1.96214 1.88843 1.93739 1.85401 1.87785 1.87032 1.93443 1.90744 1.83697 1.94923 1.96270 1.96421 1.92511 1.90378 1.88587 1.92037 1.86174 1.86397 1.93494 1.92198 1.93155 1.95008 1.86241 1.93885 1.91577 1.90716 1.93252 1.91612 1.85130 1.83882 1.94276 1.92189 1.96389 1.93649 1.86125 1.92417 1.93483 1.91449 1.91202 1.91414 1.86322 1.92606 1.95129 1.93229 1.87862 1.87600 1.89714 2.13505 2.08034 2.06753 1.96597 1.93066 1.89869 1.91609 1.89585 1.85269 2.11761 2.08064 2.08462 2.14510 2.07424 2.06384 2.11123 2.10339 2.06857 2.05097 2.11925 2.11296 1.97476 2.19761 2.11081 2.18229 1.89762 2.20327 1.92173 1.91189 1.92313 1.91610 1.87255 1.91814 2.98874 0.99321 -1.17942 3.11668 -0.02983 0.00292 -3.14012 -2.79441 -0.60494 1.38580 -0.77664 1.41283 -2.87962 1.40179 -2.69192 -0.70118 -1.36634 0.69378 2.82841 2.88002 -1.34304 0.79159 0.76074 2.82086 -1.32769 0.89247 -1.21499 3.02888 2.83193 0.72447 -1.31485 -1.32487 2.85085 0.81153 2.97351 -1.21936 0.89872 0.97703 3.06734 -1.09775 -1.12914 0.96117 3.07926 0.78200 -1.42627 2.82761 -1.34080 2.73411 0.70481 2.87311 0.66484 -1.36446 0.30026 -1.80532 2.42083 2.53651 0.43094 -1.62610 -1.67622 2.50139 0.44435 -0.87395 -3.05710 1.15482 1.37265 -0.81050 -2.88177 -2.90912 1.19091 -0.88036 -2.93990 1.22302 -0.83030 1.11388 -1.00638 -3.05971 -0.90487 -3.02513 1.20473 1.01478 -1.12836 3.13146 -3.07143 1.06862 -0.95475 -1.03505 3.10500 1.08163 0.30203 -2.86443 -1.88200 1.23472 2.37950 -0.78697 1.50113 -0.63244 -2.69283 -0.51525 -2.64882 1.57398 -2.64117 1.50845 -0.55194 -1.04085 1.09260 3.13092 1.08898 -3.06075 -1.02243 3.11531 -1.03443 1.00389 0.12772 2.24761 -1.95181 2.23546 -1.92784 0.15593 -1.97495 0.14493 2.22870 -0.86219 -3.01389 1.24076 1.27158 -0.88012 -2.90866 -2.97200 1.15949 -0.86905 -0.06636 3.10252 3.09993 -0.01438 -3.10810 0.03725 0.00959 -3.12825 0.34794 -2.82101 2.50773 -0.66121 -1.75664 1.35760 0.00799 -3.13594 -3.10684 0.03242 0.00201 -3.14152 3.13986 -0.00367 3.14086 0.00391 0.00156 -3.13539 3.13805 -0.00882 -0.00161 3.13471 -1.04928 3.12509 1.01286 2.09084 -0.01797 -2.13021 -0.00001 0.00001 0.00003 -0.00012 0.00017 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00001 -0.00008 0.00004 -0.00001 0.00001 0.00006 -0.00002 0.00002 0.00004 -0.00007 0.00000 0.00003 0.00005 -0.00001 0.00002 -0.00007 -0.00001 0.00002 -0.00007 0.00001 -0.00001 0.00005 -0.00002 0.00005 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00007 -0.00001 0.00002 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00009 -0.00003 0.00003 0.00005 -0.00001 0.00005 -0.00005 0.00000 0.00004 0.00005 0.00000 0.00001 -0.00004 0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00008 0.00008 0.00000 -0.00009 0.00016 -0.00007 -0.00005 -0.00010 0.00015 0.00008 0.00039 -0.00046 -0.00009 -0.00008 0.00020 -0.00013 -0.00009 0.00019 -0.00019 -0.00013 -0.00015 -0.00157 -0.00189 -0.00033 -0.00053 -0.00012 -0.00007 -0.00010 -0.00014 -0.00010 -0.00012 -0.00018 -0.00013 -0.00016 0.00016 0.00014 0.00011 0.00019 0.00016 0.00013 0.00029 0.00027 0.00023 0.00010 0.00007 0.00001 0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00007 -0.00031 -0.00033 -0.00026 -0.00035 -0.00037 -0.00030 -0.00030 -0.00032 -0.00025 0.00012 0.00021 0.00014 0.00009 0.00018 0.00012 0.00010 0.00019 0.00013 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00003 -0.00004 -0.00018 -0.00009 -0.00016 -0.00010 -0.00002 -0.00009 -0.00012 -0.00017 -0.00011 -0.00003 -0.00008 -0.00002 -0.00007 -0.00012 -0.00007 0.00004 0.00008 0.00008 0.00000 0.00005 0.00004 0.00000 0.00004 0.00004 0.00010 0.00000 0.00016 0.00006 0.00018 0.00007 -0.00015 -0.00013 -0.00008 -0.00016 -0.00015 -0.00010 -0.00012 -0.00010 -0.00005 -0.00003 -0.00008 -0.00005 -0.00003 -0.00008 -0.00004 0.00005 0.00000 0.00004 0.00013 0.00006 0.00012 0.00009 0.00001 0.00008 0.00015 0.00007 0.00014 0.00010 0.00012 0.00017 0.00012 0.00014 0.00019 0.00011 0.00013 0.00018 -0.00001 0.00001 0.00009 0.00011 0.00004 0.00003 -0.00006 -0.00007 -0.00009 -0.00011 -0.00009 -0.00011 -0.00015 -0.00017 -0.00008 -0.00005 -0.00006 -0.00003 -0.00003 -0.00035 -0.00002 -0.00034 -0.00032 -0.00001 -0.00035 -0.00004 0.00041 0.00006 0.00073 0.00038 -0.00264 -0.00237 -0.00269 -0.00284 -0.00257 -0.00289 2.79818 1.87079 2.71073 2.66163 2.35932 2.97277 2.94171 2.94569 2.92346 2.94076 2.96207 2.09435 2.94231 2.92914 2.10417 2.94297 2.89203 2.10123 2.92754 2.10129 2.91655 2.09593 2.09443 2.94763 2.09024 2.08688 2.09151 2.09165 2.09072 2.08935 2.91590 2.08989 2.09217 2.09143 2.08567 2.08215 2.69305 2.67787 2.88269 2.09191 2.09896 2.67180 2.66527 2.07402 2.66183 2.07055 2.67282 2.05924 2.86091 2.08607 2.07746 2.08552 1.89171 2.18753 1.77848 1.92731 1.99262 1.90114 1.93505 1.92326 2.03939 1.83334 1.85908 1.96332 1.88138 1.87934 1.96313 1.99439 1.85582 1.92210 1.87330 1.84594 1.93898 1.96216 1.88846 1.93733 1.85402 1.87787 1.87037 1.93442 1.90747 1.83689 1.94923 1.96271 1.96414 1.92512 1.90377 1.88592 1.92034 1.86179 1.86396 1.93490 1.92196 1.93158 1.95010 1.86244 1.93884 1.91574 1.90716 1.93251 1.91615 1.85132 1.83882 1.94269 1.92187 1.96391 1.93655 1.86125 1.92417 1.93482 1.91447 1.91206 1.91415 1.86319 1.92597 1.95126 1.93233 1.87867 1.87599 1.89719 2.13500 2.08035 2.06757 1.96602 1.93066 1.89870 1.91605 1.89588 1.85264 2.11762 2.08063 2.08462 2.14509 2.07421 2.06388 2.11114 2.10347 2.06857 2.05089 2.11941 2.11289 1.97471 2.19751 2.11096 2.18237 1.89800 2.20281 1.92164 1.91181 1.92334 1.91597 1.87246 1.91833 2.98855 0.99309 -1.17957 3.11511 -0.03173 0.00259 -3.14065 -2.79453 -0.60501 1.38570 -0.77678 1.41274 -2.87974 1.40161 -2.69205 -0.70134 -1.36618 0.69392 2.82852 2.88021 -1.34288 0.79172 0.76103 2.82112 -1.32746 0.89257 -1.21492 3.02889 2.83198 0.72449 -1.31489 -1.32486 2.85084 0.81146 2.97320 -1.21969 0.89846 0.97668 3.06698 -1.09805 -1.12944 0.96085 3.07901 0.78211 -1.42607 2.82776 -1.34071 2.73430 0.70493 2.87322 0.66504 -1.36432 0.30023 -1.80534 2.42081 2.53649 0.43092 -1.62612 -1.67625 2.50137 0.44433 -0.87400 -3.05707 1.15478 1.37247 -0.81060 -2.88193 -2.90922 1.19089 -0.88044 -2.94002 1.22286 -0.83041 1.11385 -1.00646 -3.05973 -0.90494 -3.02525 1.20467 1.01482 -1.12828 3.13153 -3.07142 1.06866 -0.95471 -1.03505 3.10504 1.08167 0.30213 -2.86444 -1.88184 1.23478 2.37967 -0.78689 1.50098 -0.63257 -2.69291 -0.51542 -2.64897 1.57388 -2.64128 1.50835 -0.55199 -1.04088 1.09252 3.13088 1.08895 -3.06083 -1.02247 3.11536 -1.03443 1.00393 0.12786 2.24766 -1.95169 2.23555 -1.92782 0.15601 -1.97480 0.14501 2.22884 -0.86209 -3.01377 1.24093 1.27170 -0.87998 -2.90847 -2.97189 1.15962 -0.86887 -0.06637 3.10253 3.10002 -0.01426 -3.10806 0.03728 0.00953 -3.12832 0.34785 -2.82111 2.50764 -0.66132 -1.75679 1.35743 0.00790 -3.13599 -3.10690 0.03239 0.00198 3.14131 3.13984 -0.00401 3.14054 0.00390 0.00121 -3.13544 3.13846 -0.00875 -0.00088 3.13509 -1.05192 3.12272 1.01017 2.08800 -0.02054 -2.13309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000014 0.007497 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.855783e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 22 23 23 23 8 43 21 22 22 5 8 9 14 6 10 24 7 13 25 11 15 26 12 27 11 28 29 12 30 31 32 33 34 35 16 36 37 38 39 40 17 18 17 41 42 19 20 44 21 45 21 46 23 47 48 49 1.4807 0.99 1.4344 1.4088 1.2483 1.5732 1.5566 1.5588 1.547 1.5562 1.5675 1.1083 1.557 1.5501 1.1135 1.5573 1.5304 1.1119 1.5492 1.112 1.5434 1.1091 1.1083 1.5599 1.1061 1.1043 1.1068 1.1069 1.1064 1.1056 1.543 1.1059 1.1071 1.1067 1.1037 1.1018 1.4251 1.4171 1.5255 1.107 1.1107 1.4138 1.4104 1.0975 1.4086 1.0957 1.4144 1.0897 1.5139 1.1039 1.0994 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 8 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 28 5 5 5 12 12 30 7 7 7 9 9 32 8 8 8 10 10 34 6 6 6 16 16 36 4 4 4 38 38 39 7 7 17 13 13 13 17 17 41 15 15 16 15 15 20 17 17 21 18 18 21 2 2 19 2 2 3 22 22 22 47 47 48 1 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 43 22 8 9 14 9 14 14 6 10 24 10 24 24 7 13 25 13 25 25 11 15 26 15 26 26 4 12 27 12 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 17 18 18 17 41 42 41 42 42 16 19 19 20 44 44 21 45 45 21 46 46 19 20 20 3 23 23 47 48 49 48 49 49 108.3836 125.3211 101.9019 110.4267 114.1621 108.9276 110.8687 110.2 116.8502 105.0423 106.5171 112.4876 107.7954 107.6802 112.4798 114.2747 106.3283 110.1285 107.3318 105.7608 111.0963 112.4221 108.1988 111.0045 106.2272 107.5928 107.1612 110.8349 109.2885 105.2504 111.6829 112.4544 112.541 110.3005 109.0788 108.0523 110.0289 106.6696 106.7977 110.8642 110.1211 110.6698 111.7316 106.7081 111.0881 109.7655 109.2724 110.7253 109.7853 106.0717 105.3568 111.3121 110.116 112.5226 110.9529 106.6416 110.2469 110.8576 109.692 109.5506 109.6722 106.7548 110.3551 111.801 110.7122 107.637 107.4867 108.6982 122.3294 119.1949 118.4608 112.6419 110.6187 108.7866 109.7838 108.6241 106.1513 121.3303 119.2118 119.4397 122.905 118.8452 118.2494 120.9643 120.5152 118.5203 117.512 121.424 121.0638 113.1455 125.9135 120.9404 125.0361 108.7256 126.2382 110.1072 109.543 110.1874 109.7844 107.2895 109.9016 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 43 43 43 22 22 21 21 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 11 11 26 26 1 1 1 4 4 4 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 36 36 36 37 37 37 7 7 18 18 7 7 17 17 13 13 41 41 42 42 15 15 16 16 15 15 44 44 17 17 45 45 18 18 46 46 2 2 2 3 3 1 1 1 2 2 2 2 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 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 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 8 8 8 21 21 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 4 12 27 19 20 3 23 6 10 24 6 10 24 6 10 24 1 12 27 1 12 27 1 12 27 11 28 29 11 28 29 11 28 29 38 39 40 38 39 40 38 39 40 7 13 25 7 13 25 7 13 25 12 30 31 12 30 31 12 30 31 11 15 26 11 15 26 11 15 26 16 36 37 16 36 37 16 36 37 9 32 33 9 32 33 9 32 33 17 18 17 18 17 18 10 34 35 10 34 35 10 34 35 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 17 41 42 17 41 42 17 41 42 16 19 16 19 20 44 20 44 15 19 15 19 15 19 21 45 21 45 21 46 21 46 2 20 2 20 2 19 2 19 47 48 49 47 48 171.2424 56.907 -67.5758 178.5725 -1.7093 0.1673 -179.9157 -160.108 -34.6604 79.4004 -44.4983 80.9493 -164.9899 80.3167 -154.2357 -40.1749 -78.2856 39.7506 162.0562 165.013 -76.9508 45.3548 43.587 161.6233 -76.0711 51.135 -69.6137 173.5418 162.2576 41.5089 -75.3356 -75.9097 163.3416 46.4971 170.3697 -69.8644 51.493 55.98 175.7459 -62.8966 -64.6949 55.071 176.4285 44.805 -81.7194 162.0102 -76.8224 156.6532 40.3828 164.6172 38.0928 -78.1776 17.2034 -103.4369 138.7034 145.3315 24.6911 -93.1686 -96.0405 143.3191 25.4594 -50.0735 -175.1589 66.1662 78.6472 -46.4383 -165.1132 -166.6804 68.2341 -50.4408 -168.4439 70.0741 -47.5726 63.8205 -57.6615 -175.3082 -51.8452 -173.3272 69.0261 58.1428 -64.6502 179.4193 -175.9797 61.2272 -54.7032 -59.3038 177.9031 61.9727 17.3051 -164.12 -107.8307 70.7443 136.3352 -45.0899 86.0083 -36.2361 -154.2876 -29.5217 -151.7661 90.1824 -151.3279 86.4277 -31.6238 -59.6362 62.6015 179.3886 62.3941 -175.3682 -58.5811 178.4941 -59.2682 57.5189 7.3181 128.7785 -111.8303 128.0825 -110.457 8.9342 -113.1563 8.3041 127.6953 -49.3998 -172.683 71.0903 72.8559 -50.4272 -166.6539 -170.2829 66.434 -49.7928 -3.8023 177.7614 177.6127 -0.8236 -178.081 2.1343 0.5493 -179.2353 19.9355 -161.6317 143.6825 -37.8847 -100.6479 77.7849 0.4575 -179.6764 -178.0088 1.8573 0.1149 180.0039 179.9008 -0.2102 179.9579 0.224 0.0892 -179.6447 179.797 -0.5051 -0.0925 179.6055 -60.1193 179.0546 58.0324 119.7964 -1.0297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.2922 -0.0372 82.6723 -4.4071 -11.5891 35.3673 -34.5387 -37.0081 -17.3519 0.9718 -7.3670 15.9245 -9126.7900 -1052.6017 -958.1587 193.3563 142.7682 -27.5205 0.3865 -24.8209 -16.4520 -2036.7823 -2229.4308 -337.3502 -20.1413 -3.9590 8.3903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:23,14,16,20,13,18,10,12,11,9,19,22,17,21,15,7,6,5,8,4,3,1,2/CRV:4.3,6.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.909174 0.000000 12.057851 2.358443 0.000000 2.444582 8.648119 9.687840 0.000000 2.976575 8.072243 9.300574 1.573150 0.000000 4.498140 6.553730 7.894909 2.666086 1.556201 0.000000 5.316468 5.791311 6.772167 3.060366 2.588242 1.557018 0.000000 1.480748 10.056640 10.989261 1.556642 2.430640 3.869083 4.313572 0.000000 3.801584 8.001065 8.719037 1.558766 2.572201 3.020092 2.556729 2.535159 0.000000 3.175332 8.817729 9.833582 2.492322 1.567461 2.597050 3.284163 2.472450 3.178054 0.000000 5.020756 6.485732 7.260541 2.579963 2.975746 2.568095 1.557328 3.905025 1.543371 3.838042 0.000000 2.494868 9.979465 10.812453 2.468142 2.510630 3.828778 4.232278 1.549178 3.084237 1.559855 4.265242 0.000000 5.135162 6.199773 7.878302 3.439241 2.609180 1.550060 2.547170 4.806213 3.929864 3.956332 3.228678 5.103590 0.000000 2.757490 8.953239 10.163052 1.547016 2.619232 3.424103 3.939495 2.555797 2.547223 3.867933 3.215464 3.840640 3.517775 0.000000 6.765260 4.261445 5.357450 4.495073 3.950648 2.565972 1.530403 5.825548 3.911700 4.675494 2.544794 5.737278 2.903955 5.122245 0.000000 6.644745 4.904147 6.800247 4.854495 3.943563 2.537541 3.037974 6.234514 5.057517 5.061712 3.998524 6.354399 1.543041 4.989024 2.572684 0.000000 7.296875 3.700911 5.371329 5.180686 4.453850 2.922943 2.589554 6.592336 4.916257 5.384564 3.572485 6.602071 2.553488 5.523520 1.425108 1.525454 0.000000 7.827074 3.777995 4.284613 5.488222 5.119839 3.867043 2.542806 6.725905 4.571756 5.625052 3.191423 6.543101 4.312774 6.195606 1.417058 3.855724 2.442082 0.000000 8.702478 2.372788 4.334056 6.556410 5.866958 4.330702 3.871700 7.984185 6.177487 6.750726 4.735050 7.976930 3.846198 6.824403 2.448786 2.538911 1.413840 2.790509 0.000000 9.162621 2.537357 2.909227 6.816398 6.403008 5.037543 3.864299 8.105342 5.921144 6.955521 4.475055 7.936872 5.208867 7.395076 2.483711 4.387865 2.863256 1.410411 2.456311 0.000000 9.531109 1.434411 2.958486 7.255282 6.695966 5.200003 4.363420 8.642263 6.596663 7.424254 5.098043 8.554944 4.993289 7.645875 2.834331 3.843652 2.456106 2.415128 1.408611 1.414410 0.000000 12.013917 1.408801 1.248318 9.690089 9.198339 7.715243 6.783402 11.062487 8.883789 9.849753 7.374898 10.939661 7.488087 10.053807 5.278911 6.257029 4.961925 4.478832 3.718902 3.078754 2.525655 0.000000 13.275566 2.376150 2.466698 10.989534 10.446163 8.928199 8.124856 12.398095 10.264140 11.154880 8.738881 12.304338 8.538627 11.256717 6.599209 7.194704 6.068701 5.928903 4.705377 4.549733 3.768627 1.513919 0.000000 2.735350 8.628161 10.050278 2.166657 1.108268 2.168921 3.508894 2.781100 3.489545 2.177237 3.896870 3.036776 2.678614 2.680887 4.710464 4.089718 4.933911 5.988174 6.323479 7.192318 7.311851 9.836631 10.999946 0.000000 5.057409 6.538646 7.920346 3.552451 2.153112 1.113471 2.167274 4.505300 3.933453 2.641303 3.499342 4.119780 2.140120 4.423517 2.851148 2.650040 3.063064 4.072990 4.364445 5.143844 5.240048 7.704636 8.876198 2.582319 0.000000 5.462587 6.233861 6.944535 3.383013 2.864003 2.177634 1.111923 4.316697 2.741622 2.988456 2.151612 3.880559 3.485369 4.568408 2.146433 3.920130 3.365962 2.710010 4.529433 4.084017 4.811802 7.099146 8.498961 3.894176 2.411459 0.000000 2.125283 10.604593 11.370709 2.222298 3.422928 4.740153 4.916816 1.111952 2.686396 3.424711 4.209195 2.225372 5.652656 2.963326 6.408845 7.061614 7.286137 7.161171 8.639862 8.543800 9.189142 11.532362 12.904061 3.845715 5.451625 4.875448 0.000000 4.078192 8.290675 8.812930 2.204435 2.898299 3.398431 2.791600 2.636545 1.109120 2.927402 2.161724 2.667259 4.601316 3.496141 4.173853 5.623215 5.347326 4.640131 6.582854 6.033610 6.868579 9.087338 10.521752 3.920190 4.082272 2.511818 2.712242 0.000000 4.087617 8.600394 9.199681 2.188049 3.527124 4.038803 3.519574 2.893057 1.108330 4.145407 2.186802 3.742744 4.743489 2.671975 4.722692 5.880786 5.707320 5.245273 6.890562 6.525796 7.238669 9.416385 10.792546 4.310687 5.006270 3.745319 2.633910 1.778702 0.000000 4.209309 8.235551 9.086920 3.117945 2.217068 2.640367 2.911167 3.283601 3.305599 1.106106 3.697862 2.207864 4.162395 4.575624 4.183980 5.002783 5.047146 4.948507 6.331849 6.264491 6.846816 9.180772 10.520910 3.035542 2.484955 2.293054 4.071749 2.817684 4.339824 0.000000 3.461621 9.311753 10.455777 3.361479 2.206229 3.126060 4.090745 3.185745 4.244111 1.104337 4.826418 2.219984 4.315920 4.550324 5.342967 5.346877 5.861050 6.360365 7.197073 7.620188 7.967356 10.394579 11.636837 2.330110 2.856377 3.821473 4.199463 4.029735 5.196616 1.773525 0.000000 5.234386 6.354691 7.328696 2.861230 3.342154 2.847757 2.194530 4.340347 2.194524 4.520098 1.106773 4.974579 2.942880 2.930334 2.800847 3.714786 3.452467 3.576742 4.546200 4.664441 5.049699 7.315250 8.586315 4.035047 3.884423 3.078188 4.645568 3.090676 2.532141 4.548893 5.425640 0.000000 5.930291 6.272816 6.704693 3.533318 4.002633 3.521790 2.188212 4.696228 2.182573 4.653295 1.106856 4.961381 4.178855 4.165902 2.741300 4.695435 3.938039 2.859935 4.875368 4.074582 4.929744 6.980916 8.399793 4.973417 4.325409 2.484181 4.816667 2.483376 2.506661 4.328986 5.678866 1.768715 0.000000 2.610889 10.956145 11.815906 3.408576 3.339799 4.712864 5.262556 2.206766 4.163360 2.231423 5.366149 1.106352 5.936623 4.617789 6.743664 7.195882 7.547296 7.566310 8.925241 8.948571 9.541658 11.931503 13.282187 3.597753 4.860378 4.871886 2.762554 3.731721 4.739541 2.913931 2.397125 6.044837 6.065082 0.000000 3.408011 9.950322 10.544639 2.968780 3.204635 4.273693 4.286049 2.191017 3.018707 2.211120 4.210703 1.105642 5.659914 4.420023 5.753292 6.797973 6.803584 6.336100 8.118527 7.737908 8.520752 10.796123 12.216210 3.947806 4.569443 3.729330 2.420522 2.251734 3.590291 2.351190 3.000486 5.075486 4.680030 1.774002 0.000000 5.101164 6.351900 7.953367 3.263119 2.959075 2.201463 2.781629 4.752198 3.638461 4.457006 2.904443 5.345676 1.105918 2.963584 3.151663 2.178563 2.907769 4.452812 4.102910 5.336204 5.165005 7.595558 8.650743 3.073073 3.076027 3.840305 5.446959 4.509644 4.241356 4.732237 4.976742 2.278771 3.834279 6.242626 5.853570 0.000000 4.912125 7.064691 8.863588 3.725938 2.769867 2.187452 3.508226 4.903331 4.577052 4.089278 4.152423 5.237926 1.107124 3.635575 3.966120 2.181029 3.496755 5.382220 4.694001 6.249349 5.935648 8.398485 9.364028 2.379511 2.527523 4.331919 5.840287 5.248561 5.365522 4.507140 4.207592 3.849532 5.169965 5.917097 5.970399 1.776149 0.000000 2.986706 9.681926 10.748629 2.192998 3.564947 4.428684 4.721687 2.772401 2.832151 4.613515 3.711274 4.241685 4.565172 1.106744 5.904944 5.989280 6.406935 6.840547 7.660345 8.040986 8.383577 10.712318 11.937253 3.687103 5.445456 5.275096 2.755997 3.742136 2.509907 5.306390 5.354166 3.420928 4.479177 4.963097 4.686414 3.901860 4.721657 0.000000 3.819548 8.118967 9.403381 2.208982 2.976900 3.260938 3.644118 3.527869 2.774756 4.417758 2.887088 4.656923 2.984434 1.103687 4.566274 4.318929 4.817808 5.648769 6.029863 6.731428 6.871826 9.232035 10.381994 3.093367 4.330875 4.482190 3.929088 3.845864 2.912673 4.966189 5.115460 2.259691 3.813139 5.522616 5.156898 2.167455 3.263359 1.784153 0.000000 2.438989 9.535168 10.912532 2.193857 2.817793 3.758211 4.620397 2.831623 3.512421 4.039574 4.159883 4.078594 3.676019 1.101834 5.775043 5.193750 5.991097 6.966325 7.301860 8.137148 8.259951 10.712456 11.853651 2.426703 4.617101 5.247821 3.405393 4.356324 3.723911 4.913314 4.477031 3.854099 5.172922 4.655225 4.865408 3.268519 3.452629 1.780946 1.792170 0.000000 7.270363 4.915060 6.993823 5.554075 4.785047 3.503533 3.985400 6.979788 5.800569 6.026453 4.709828 7.259997 2.193040 5.405255 3.403811 1.106988 2.166924 4.565042 2.703859 4.873975 4.084684 6.304285 7.068374 4.788079 3.705691 4.942062 7.775845 6.485089 6.507053 6.053924 6.288102 4.197246 5.372459 8.092964 7.748196 2.467261 2.571427 6.358271 4.601048 5.536780 0.000000 6.949319 5.196105 7.141424 5.386698 4.210276 2.858196 3.574171 6.618865 5.716159 5.099113 4.778984 6.532836 2.172228 5.672368 3.151795 1.110721 2.154744 4.364674 2.950688 4.835245 4.234320 6.550316 7.413980 4.251352 2.521374 4.242206 7.539067 6.147151 6.636774 4.997047 5.175192 4.660295 5.487970 7.267495 7.024065 3.079133 2.438391 6.729444 5.144283 5.748882 1.772903 0.000000 0.989963 11.760495 12.854874 3.305961 3.741981 5.294846 6.094139 2.024168 4.535876 3.578327 5.841329 2.643433 6.030233 3.724325 7.574257 7.514994 8.154846 8.591519 9.566882 9.951068 10.369597 12.846704 14.128632 3.505285 5.739943 6.108971 2.428703 4.631185 4.784221 4.591558 3.711441 6.142458 6.695649 2.352945 3.503706 6.061651 5.770580 3.833048 4.799306 3.390170 8.176741 7.744423 0.000000 7.738854 4.682643 4.736707 5.419354 5.222728 4.212194 2.719319 6.501405 4.291642 5.517447 3.109947 6.238213 4.938545 6.284212 2.171009 4.739048 3.434662 1.097529 3.888024 2.158511 3.406934 5.172797 6.671737 6.207361 4.460082 2.536938 6.812598 4.153541 4.896717 4.756048 6.345611 3.742227 2.518841 7.261166 5.856689 5.030867 5.999175 6.815766 5.872274 7.139638 5.517910 5.233298 8.435965 0.000000 9.280422 2.520891 4.792488 7.253219 6.496271 4.972554 4.768953 8.697670 7.030844 7.457159 5.625457 8.741643 4.216524 7.374816 3.448546 2.747260 2.184655 3.885924 1.095702 3.435787 2.158384 3.927248 4.584588 6.798106 4.948172 5.484956 9.405286 7.508486 7.734516 7.122363 7.800798 5.309210 5.853098 9.649965 8.977603 4.487775 4.883234 8.244233 6.531581 7.736269 2.530452 3.009924 10.160254 4.983396 0.000000 9.996568 2.827301 2.240690 7.630933 7.303610 6.006469 4.728790 8.857183 6.595976 7.748079 5.205600 8.640332 6.267609 8.258429 3.470775 5.477454 3.952963 2.186176 3.446949 1.089715 2.186010 2.834675 4.345928 8.151267 6.102755 4.796168 9.212307 6.608321 7.120825 6.982602 8.447573 5.460644 4.618267 9.650998 8.325851 6.356894 7.319043 8.829511 7.618617 9.058883 5.943564 5.899909 10.755670 2.498301 4.335582 0.000000 13.435013 2.641747 3.170087 11.231153 10.542380 8.997312 8.331127 12.616196 10.615890 11.201303 9.112467 12.441930 8.595286 11.540050 6.807024 7.165820 6.156515 6.258349 4.778159 4.933410 4.019771 2.158583 1.103864 11.037163 8.819959 8.678663 13.200700 10.850119 11.232801 10.562830 11.585915 8.992560 8.871111 13.372818 12.406481 8.831362 9.341808 12.296179 10.693705 12.062383 7.043681 7.223574 14.269553 7.058679 4.517861 4.847163 0.000000 14.144236 3.326420 2.619835 11.819336 11.328388 9.831037 8.930492 13.204533 11.000069 11.982126 9.485023 13.084360 9.518687 12.123946 7.422615 8.213555 7.020039 6.606719 5.695174 5.198343 4.634795 2.148034 1.099366 11.934433 9.786641 9.235250 13.660728 11.206137 11.487027 11.298616 12.497671 9.375601 9.047809 14.071296 12.925932 9.605972 10.378536 12.760999 11.259220 12.769497 8.123453 8.445231 14.985657 7.231652 5.653017 4.783153 1.802401 0.000000 13.300213 2.626465 3.181938 11.025398 10.544660 9.035753 8.302705 12.490023 10.354016 11.389814 8.812357 12.525391 8.474102 11.140092 6.788957 7.136389 6.126848 6.257226 4.745474 4.939841 4.006180 2.159415 1.103618 11.035226 9.072930 8.805686 12.989329 10.721922 10.826056 10.844776 11.883336 8.521836 8.521409 13.520968 12.497194 8.488317 9.263465 11.796897 10.201854 11.709539 6.850016 7.443682 14.190648 7.067459 4.471218 4.872153 1.777811 1.803494 0.000000 0.8409877 0.1010063 0.0972208 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15231 LenP2D= 48066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.37D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 267 267 267 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.53837644989 -1001.54544992435 -0.007073474457 -1001.87715917672 -0.331709252370 -1000.68945622124 1.187702955483 -1001.95837430269 -1.268918081451 -1002.07315422863 -0.114779925945 -1002.07638814172 -0.003233913084 -1002.07670643285 -0.000318291129 -1002.07679342994 -0.000086997092 -1002.07680364873 -0.000010218791 -1002.07706685479 -0.000263206065 -1002.07706741583 -0.000000561032 -1002.07706737506 0.000000040766 -1002.07706762625 -0.000000251194 -1002.07706768399 -0.000000057741 -1002.07706768475 -0.000000000756 -1002.07706768489 -0.000000000136 -1002.07706768485 0.000000000036 -1002.07706768 18 9.983517255241e+02 -6.303932242148e+03 2.319339564497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 2818572288 MDV= 2022166465 LenX= 2022166465 LenY= 2022086500 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24181407e-01 -3.68453037e-01 -7.49240537e-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 8 8 8 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 -0.001114438 0.032544529 0.014730654 0.041099094 0.003719068 -0.000272510 -0.023064741 -0.004405837 0.022642406 -0.004485742 0.010811384 0.009218097 0.006390170 -0.005963966 -0.010781543 -0.001917815 0.004589435 0.009112447 0.001758774 0.003256172 -0.002271104 0.006545574 -0.016485043 -0.003866278 -0.004247634 -0.001294058 -0.001096167 0.000667059 0.003976241 -0.010494143 -0.001666651 -0.002148155 0.001828773 0.001530093 -0.013912979 -0.006496215 0.002951195 -0.000535520 -0.002424408 -0.001947299 0.000459751 0.002678404 -0.009008817 -0.001971970 -0.000379195 -0.001647076 0.001979454 0.003596188 0.002725082 0.003819763 -0.001822945 -0.001153159 -0.000113952 -0.000104780 0.000997289 0.003928799 0.000271293 0.001145582 -0.015514535 -0.002287624 -0.046832876 0.001904699 -0.005066781 0.033152583 0.004054161 -0.008880849 0.002152070 -0.000429826 0.003876962 -0.001115940 0.004538572 0.004536274 0.000901059 0.001315297 -0.007050653 -0.003147426 -0.006937990 -0.003838737 0.001315111 -0.011799462 0.006716493 -0.002913422 -0.004522612 -0.006881923 -0.002933641 -0.001629628 0.006581130 0.007280589 -0.002168539 -0.002440549 0.000505484 0.004143828 -0.004696863 0.002663531 0.005315289 0.003955803 0.005040301 -0.004617157 -0.000346113 -0.007512146 -0.000273599 -0.000075900 -0.002121515 -0.007147469 -0.001267887 -0.001490587 -0.002350546 0.007522680 -0.005188240 0.004586821 -0.000846296 -0.004319966 -0.002633321 0.004658558 0.008384268 -0.000219127 0.001481383 -0.003710340 0.003118234 -0.001638764 0.005249287 0.005327232 0.001713407 0.000019093 0.005331183 -0.006358059 -0.014495309 0.000064888 -0.003394079 -0.003657429 -0.004943308 -0.000665927 0.003078224 0.005132743 0.000937219 0.005463765 -0.003848659 -0.000423182 0.004037327 -0.001585438 -0.007310708 0.001117762 -0.000279078 0.004090776 0.003521846 0.003814233 -0.006668765 0.046832876 0.008594645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.09678839551 -1002.09697881540 -0.000190419897 -1002.09697489751 0.000003917887 -1002.09737467245 -0.000399774939 -1002.09737431464 0.000000357809 -1002.09737502488 -0.000000710233 -1002.09737575338 -0.000000728507 -1002.09737580775 -0.000000054370 -1002.09737580935 -0.000000001601 -1002.09737580952 -0.000000000166 -1002.09737580957 -0.000000000051 -1002.09737581 11 9.970045950553e+02 -6.231097747128e+03 2.283724591838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 2818572288 MDV= 2022166465 LenX= 2022166465 LenY= 2022086500 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814877 -18.765564 -18.752297 -10.037980 -9.965877 -9.941893 -9.911832 -9.909597 -9.905592 -9.902709 -9.901111 -9.900796 -9.900678 -9.900163 -9.896624 -9.895289 -9.894095 -9.889020 -9.888389 -9.888215 -9.887717 -9.887274 -9.867674 -1.013051 -0.943066 -0.919988 -0.789687 -0.769341 -0.735343 -0.709373 -0.700223 -0.687217 -0.669305 -0.659561 -0.641718 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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 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 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 1.13235 0.85944 0.94306 0.92890 1.02073 1.11573 1.29924 0.25821 0.41166 0.49163 1.13233 0.85934 0.94709 0.89032 0.99211 1.20741 1.23920 0.16784 0.37337 0.47354 1.13254 0.85916 0.97729 0.85703 1.31713 1.05353 1.00698 0.43055 0.21502 0.38100 1.17439 0.81391 0.72403 0.50968 0.84707 0.85385 0.86552 -0.06415 -0.06022 -0.04722 1.17435 0.81394 0.71678 0.65100 0.86574 0.90500 0.83586 0.02001 0.15626 0.03735 1.17432 0.81401 0.71567 0.64025 0.86553 0.85439 0.89636 0.01350 0.01915 0.10347 1.17429 0.81391 0.71491 0.67963 0.85982 0.89202 0.87699 0.01206 0.09701 0.09018 1.17451 0.81395 0.74156 0.60065 0.83733 0.78193 0.90139 0.11583 0.05225 0.13736 1.17429 0.81411 0.71895 0.67447 0.86381 0.87762 0.91749 0.10262 0.15370 0.20800 1.17431 0.81417 0.72207 0.63842 0.87490 0.88480 0.89185 0.15642 0.16326 0.17533 1.17430 0.81411 0.72130 0.65196 0.86885 0.91316 0.87281 0.10410 0.25278 0.13537 1.17432 0.81417 0.72540 0.61777 0.89000 0.90591 0.85878 0.21168 0.24784 0.10272 1.17427 0.81415 0.71895 0.65430 0.86639 0.88982 0.90722 0.09590 0.18471 0.19485 1.17423 0.81424 0.72332 0.71610 0.92323 0.91053 0.87944 0.21432 0.23297 0.18644 1.17437 0.81376 0.74875 0.46984 0.90688 0.91286 0.76782 -0.10860 -0.20607 0.20752 1.17425 0.81414 0.72022 0.67077 0.87700 0.88302 0.91811 0.12758 0.16909 0.22533 1.17439 0.81380 0.75225 0.43582 0.91431 0.90743 0.75878 -0.16237 -0.14882 0.21628 1.17437 0.81396 0.74895 0.57185 0.92056 0.93512 0.76274 0.05994 0.15919 0.25871 1.17431 0.81395 0.74399 0.59745 0.92577 0.92607 0.78809 0.15088 0.22977 0.25516 1.17433 0.81404 0.74732 0.56560 0.93308 0.92651 0.77293 0.05283 0.13332 0.24775 1.17446 0.81397 0.77178 0.33256 0.72513 0.96733 0.83590 -0.07500 -0.11158 0.20866 1.17470 0.81403 0.81272 0.23951 0.85695 0.84274 0.71805 0.06575 0.05782 0.16081 1.17417 0.81431 0.72726 0.71694 0.87276 0.93357 0.93804 0.15397 0.20656 0.21428 0.51664 0.25437 0.51650 0.28599 0.51608 0.27220 0.51893 0.26891 0.51667 0.27624 0.51439 0.28077 0.51747 0.25648 0.51677 0.26142 0.51529 0.25953 0.51582 0.26516 0.51387 0.26903 0.51476 0.25854 0.51656 0.26481 0.51442 0.27811 0.51152 0.27807 0.51504 0.27992 0.50905 0.24236 0.51361 0.26140 0.51110 0.26558 0.49134 0.17793 0.51669 0.24740 0.51269 0.22783 0.50717 0.19283 0.50281 0.24632 0.50540 0.24957 0.50296 0.24602 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 O O O 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 -0.460948 -0.282544 -0.230214 0.383145 -0.176292 -0.096652 -0.210821 -0.156764 -0.505064 -0.495535 -0.508732 -0.548585 -0.500550 -0.774833 0.312855 -0.579511 0.338123 -0.405384 -0.605441 -0.367727 0.356779 0.256924 -0.751868 0.228989 0.197509 0.211715 0.212156 0.207096 0.204836 0.226047 0.221811 0.225179 0.219016 0.217105 0.226693 0.218625 0.207472 0.210406 0.205039 0.248586 0.224993 0.223326 0.330726 0.235917 0.259476 0.299997 0.250876 0.245028 0.251019 0.00000 -6.54646248e-01 3.02237790e-01 -3.61858743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6639 0.7682 -0.9198 2.0506 -122.6148 -138.0205 -138.9748 20.2211 6.5690 -1.0746 10.5886 -4.8171 -5.7715 20.2211 6.5690 -1.0746 47.5733 29.2526 -3.8508 -15.5686 40.5331 -36.5620 8.5947 7.3664 -4.3126 8.0000 -10298.5522 -1255.0103 -765.8920 814.8565 349.1495 227.7153 -0.8198 78.6545 -13.8001 -2485.9076 -2171.5831 -341.0564 -40.1640 28.5902 61.1646 0 -1002.0973758 9.284E-9 3.458E-5 7.8723322,-3.5813953,-4.2909369,15.0339082,4.8839045,-0.7989454 C01 [X(C20H26O3)] -0.6546462 0.3022378 -0.3618587 @ 0.000008812 -0.000021448 -0.000000563 0.000095431 -0.000109086 -0.000001515 0.000013402 -0.000174198 -0.000010024 0.000022621 0.000009886 -0.000008607 0.000007961 -0.000008603 0.000006234 0.000000563 0.000005566 0.000009188 -0.000003022 0.000011660 -0.000018313 -0.000026938 0.000022573 -0.000000747 0.000002321 -0.000012941 -0.000005651 -0.000012772 0.000011230 0.000000652 0.000000228 -0.000008876 0.000003350 0.000018513 0.000005656 -0.000012231 0.000002457 -0.000005522 0.000010182 0.000005837 -0.000005064 0.000018941 0.000000041 0.000023004 0.000000295 -0.000009118 -0.000006596 0.000010874 -0.000024222 -0.000021315 0.000006591 0.000024627 -0.000005617 -0.000004969 0.000047599 0.000005857 0.000005267 -0.000009705 -0.000032420 -0.000025820 -0.000063008 0.000023491 0.000007483 -0.000096579 0.000301131 -0.000012563 0.000022873 -0.000047777 0.000007355 -0.000002821 0.000009564 0.000008409 0.000001451 0.000007514 0.000001207 -0.000001951 0.000004883 -0.000007000 0.000000399 -0.000005460 -0.000005865 -0.000003401 0.000000561 -0.000014471 0.000001946 -0.000006758 -0.000008976 0.000002349 0.000012094 -0.000002707 -0.000000304 0.000014984 0.000007042 0.000000006 -0.000005231 0.000000223 0.000000852 -0.000006036 -0.000011899 -0.000006217 0.000014211 -0.000002325 -0.000002397 0.000009846 -0.000007104 -0.000003462 -0.000006170 0.000014260 -0.000001777 0.000000452 0.000015375 -0.000001969 -0.000015157 -0.000004072 0.000007341 -0.000014928 0.000004734 0.000002041 -0.000012150 0.000013184 0.000001975 -0.000002220 0.000017716 0.000001682 0.000011301 0.000014768 -0.000013102 0.000006223 -0.000003596 -0.000004371 0.000006261 -0.000016543 -0.000001496 -0.000006928 0.000013031 -0.000001054 0.000013928 -0.000002792 0.000001311 0.000008298 -0.000000065 -0.000007715 -0.000000877 -0.000006917 0.000002763 0.000001204 -0.000001027 288.2121999999998 AuxInfo=1/0/N:23,14,16,20,13,18,10,12,11,9,19,22,17,21,15,7,6,5,8,4,3,1,2/CRV:4.3,6.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000157050 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,14,16,20,13,18,10,12,11,9,19,22,17,21,15,7,6,5,8,4,3,1,2/CRV:4.3,6.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3076.inp" -scrdir="/scratch/" chk=000157050-Freq.chk nprocshared=8 mem=21GB #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 000157050 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 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000308 0.000053 0.048652 0.009899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.344599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1948.2711609167 282 656 282 85 85 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:23,14,16,20,13,18,10,12,11,9,19,22,17,21,15,7,6,5,8,4,3,1,2/CRV:4.3,6.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.909174 0.000000 12.057852 2.358443 0.000000 2.444583 8.648118 9.687840 0.000000 2.976574 8.072243 9.300574 1.573150 0.000000 4.498140 6.553730 7.894910 2.666086 1.556202 0.000000 5.316469 5.791310 6.772167 3.060366 2.588243 1.557018 0.000000 1.480749 10.056639 10.989261 1.556643 2.430640 3.869083 4.313572 0.000000 3.801585 8.001065 8.719037 1.558766 2.572201 3.020092 2.556729 2.535159 0.000000 3.175333 8.817729 9.833582 2.492323 1.567462 2.597050 3.284164 2.472450 3.178054 0.000000 5.020756 6.485732 7.260542 2.579962 2.975745 2.568095 1.557328 3.905025 1.543371 3.838042 0.000000 2.494869 9.979464 10.812452 2.468143 2.510630 3.828778 4.232278 1.549178 3.084237 1.559854 4.265241 0.000000 5.135163 6.199772 7.878302 3.439241 2.609180 1.550060 2.547170 4.806214 3.929864 3.956333 3.228678 5.103590 0.000000 2.757490 8.953238 10.163052 1.547016 2.619231 3.424102 3.939495 2.555797 2.547223 3.867933 3.215463 3.840639 3.517775 0.000000 6.765260 4.261445 5.357450 4.495073 3.950648 2.565972 1.530402 5.825547 3.911700 4.675494 2.544795 5.737277 2.903955 5.122244 0.000000 6.644746 4.904146 6.800248 4.854495 3.943563 2.537541 3.037974 6.234515 5.057518 5.061713 3.998524 6.354399 1.543041 4.989023 2.572684 0.000000 7.296875 3.700910 5.371329 5.180686 4.453851 2.922943 2.589554 6.592336 4.916257 5.384565 3.572485 6.602070 2.553488 5.523520 1.425108 1.525454 0.000000 7.827075 3.777995 4.284613 5.488223 5.119839 3.867043 2.542806 6.725905 4.571756 5.625052 3.191424 6.543101 4.312775 6.195606 1.417059 3.855725 2.442082 0.000000 8.702478 2.372788 4.334056 6.556410 5.866958 4.330702 3.871700 7.984184 6.177487 6.750727 4.735050 7.976929 3.846198 6.824403 2.448786 2.538911 1.413840 2.790509 0.000000 9.162622 2.537357 2.909227 6.816397 6.403008 5.037543 3.864298 8.105342 5.921144 6.955522 4.475055 7.936871 5.208867 7.395076 2.483712 4.387865 2.863256 1.410411 2.456311 0.000000 9.531109 1.434410 2.958486 7.255281 6.695966 5.200003 4.363420 8.642263 6.596664 7.424255 5.098044 8.554944 4.993289 7.645875 2.834332 3.843652 2.456106 2.415128 1.408612 1.414410 0.000000 12.013917 1.408801 1.248318 9.690089 9.198339 7.715242 6.783401 11.062486 8.883789 9.849753 7.374898 10.939660 7.488086 10.053806 5.278911 6.257028 4.961925 4.478832 3.718901 3.078754 2.525655 0.000000 13.275566 2.376150 2.466697 10.989533 10.446163 8.928199 8.124855 12.398094 10.264139 11.154880 8.738881 12.304337 8.538626 11.256716 6.599209 7.194704 6.068701 5.928902 4.705376 4.549732 3.768626 1.513919 0.000000 2.735350 8.628160 10.050279 2.166657 1.108268 2.168921 3.508894 2.781099 3.489545 2.177237 3.896869 3.036775 2.678614 2.680886 4.710463 4.089718 4.933911 5.988174 6.323479 7.192318 7.311851 9.836631 10.999945 0.000000 5.057409 6.538646 7.920347 3.552451 2.153113 1.113472 2.167275 4.505300 3.933453 2.641303 3.499342 4.119780 2.140120 4.423516 2.851148 2.650041 3.063065 4.072991 4.364446 5.143845 5.240049 7.704636 8.876198 2.582319 0.000000 5.462588 6.233861 6.944536 3.383012 2.864003 2.177634 1.111923 4.316696 2.741621 2.988456 2.151612 3.880558 3.485369 4.568407 2.146433 3.920131 3.365963 2.710011 4.529433 4.084018 4.811802 7.099146 8.498961 3.894176 2.411460 0.000000 2.125284 10.604593 11.370709 2.222298 3.422928 4.740153 4.916816 1.111952 2.686396 3.424711 4.209195 2.225373 5.652656 2.963326 6.408845 7.061614 7.286137 7.161172 8.639862 8.543801 9.189143 11.532361 12.904060 3.845715 5.451625 4.875447 0.000000 4.078192 8.290675 8.812930 2.204435 2.898300 3.398432 2.791601 2.636545 1.109120 2.927402 2.161724 2.667259 4.601316 3.496141 4.173853 5.623216 5.347326 4.640131 6.582854 6.033611 6.868580 9.087338 10.521752 3.920190 4.082273 2.511818 2.712241 0.000000 4.087617 8.600394 9.199681 2.188049 3.527123 4.038802 3.519573 2.893057 1.108329 4.145407 2.186802 3.742744 4.743488 2.671975 4.722692 5.880787 5.707320 5.245273 6.890561 6.525796 7.238669 9.416385 10.792545 4.310686 5.006270 3.745318 2.633910 1.778701 0.000000 4.209310 8.235550 9.086920 3.117946 2.217068 2.640366 2.911168 3.283602 3.305600 1.106106 3.697862 2.207864 4.162394 4.575624 4.183979 5.002783 5.047145 4.948507 6.331849 6.264491 6.846816 9.180771 10.520909 3.035542 2.484954 2.293054 4.071749 2.817685 4.339824 0.000000 3.461621 9.311752 10.455778 3.361480 2.206229 3.126060 4.090746 3.185745 4.244111 1.104337 4.826417 2.219984 4.315921 4.550324 5.342967 5.346878 5.861050 6.360366 7.197074 7.620188 7.967356 10.394579 11.636837 2.330111 2.856377 3.821473 4.199464 4.029736 5.196616 1.773525 0.000000 5.234387 6.354690 7.328696 2.861230 3.342155 2.847757 2.194530 4.340347 2.194524 4.520099 1.106773 4.974579 2.942880 2.930334 2.800847 3.714786 3.452467 3.576742 4.546199 4.664440 5.049699 7.315250 8.586314 4.035047 3.884424 3.078188 4.645568 3.090676 2.532141 4.548893 5.425641 0.000000 5.930292 6.272815 6.704693 3.533318 4.002634 3.521790 2.188213 4.696228 2.182573 4.653296 1.106856 4.961381 4.178855 4.165902 2.741301 4.695436 3.938040 2.859935 4.875368 4.074582 4.929745 6.980915 8.399792 4.973417 4.325410 2.484181 4.816667 2.483377 2.506661 4.328986 5.678866 1.768715 0.000000 2.610890 10.956146 11.815906 3.408576 3.339800 4.712864 5.262557 2.206766 4.163360 2.231423 5.366149 1.106352 5.936623 4.617789 6.743664 7.195883 7.547296 7.566310 8.925242 8.948572 9.541658 11.931502 13.282187 3.597753 4.860378 4.871886 2.762554 3.731721 4.739541 2.913932 2.397125 6.044838 6.065082 0.000000 3.408011 9.950321 10.544640 2.968779 3.204634 4.273693 4.286050 2.191016 3.018706 2.211120 4.210702 1.105641 5.659914 4.420022 5.753292 6.797974 6.803584 6.336100 8.118527 7.737908 8.520752 10.796122 12.216210 3.947805 4.569443 3.729329 2.420522 2.251734 3.590290 2.351191 3.000486 5.075486 4.680031 1.774002 0.000000 5.101164 6.351899 7.953367 3.263119 2.959075 2.201463 2.781629 4.752198 3.638461 4.457007 2.904443 5.345676 1.105918 2.963584 3.151663 2.178563 2.907768 4.452812 4.102910 5.336204 5.165005 7.595557 8.650743 3.073072 3.076027 3.840305 5.446959 4.509645 4.241356 4.732236 4.976742 2.278772 3.834279 6.242626 5.853570 0.000000 4.912125 7.064690 8.863589 3.725937 2.769867 2.187452 3.508225 4.903331 4.577052 4.089277 4.152423 5.237925 1.107125 3.635574 3.966120 2.181030 3.496755 5.382220 4.694001 6.249349 5.935648 8.398485 9.364028 2.379511 2.527522 4.331919 5.840287 5.248561 5.365521 4.507140 4.207592 3.849532 5.169965 5.917096 5.970398 1.776149 0.000000 2.986706 9.681925 10.748629 2.192998 3.564946 4.428684 4.721687 2.772402 2.832151 4.613516 3.711274 4.241685 4.565172 1.106744 5.904944 5.989280 6.406935 6.840547 7.660344 8.040986 8.383577 10.712317 11.937252 3.687103 5.445456 5.275095 2.755998 3.742137 2.509906 5.306390 5.354167 3.420928 4.479178 4.963097 4.686414 3.901860 4.721657 0.000000 3.819548 8.118967 9.403382 2.208982 2.976900 3.260938 3.644118 3.527870 2.774757 4.417758 2.887089 4.656923 2.984435 1.103687 4.566275 4.318930 4.817809 5.648770 6.029863 6.731429 6.871827 9.232035 10.381994 3.093367 4.330876 4.482190 3.929088 3.845864 2.912672 4.966190 5.115461 2.259691 3.813140 5.522616 5.156898 2.167456 3.263359 1.784152 0.000000 2.438989 9.535167 10.912532 2.193857 2.817792 3.758211 4.620397 2.831623 3.512421 4.039574 4.159883 4.078594 3.676019 1.101834 5.775042 5.193750 5.991097 6.966325 7.301859 8.137148 8.259951 10.712455 11.853650 2.426702 4.617101 5.247820 3.405394 4.356324 3.723910 4.913314 4.477032 3.854100 5.172923 4.655225 4.865407 3.268519 3.452629 1.780946 1.792170 0.000000 7.270363 4.915059 6.993823 5.554075 4.785047 3.503533 3.985400 6.979788 5.800570 6.026453 4.709828 7.259997 2.193039 5.405255 3.403811 1.106987 2.166924 4.565043 2.703859 4.873975 4.084685 6.304284 7.068374 4.788079 3.705692 4.942063 7.775845 6.485090 6.507053 6.053923 6.288102 4.197247 5.372460 8.092964 7.748196 2.467261 2.571427 6.358271 4.601049 5.536780 0.000000 6.949320 5.196104 7.141424 5.386698 4.210277 2.858197 3.574171 6.618865 5.716160 5.099114 4.778984 6.532836 2.172229 5.672369 3.151795 1.110721 2.154744 4.364675 2.950688 4.835245 4.234320 6.550315 7.413980 4.251353 2.521375 4.242207 7.539068 6.147152 6.636774 4.997047 5.175193 4.660296 5.487971 7.267496 7.024065 3.079133 2.438392 6.729444 5.144284 5.748883 1.772902 0.000000 0.989964 11.760495 12.854875 3.305962 3.741981 5.294847 6.094140 2.024169 4.535876 3.578328 5.841329 2.643433 6.030234 3.724326 7.574257 7.514994 8.154846 8.591520 9.566883 9.951068 10.369597 12.846703 14.128632 3.505286 5.739944 6.108971 2.428703 4.631185 4.784221 4.591558 3.711441 6.142459 6.695650 2.352945 3.503705 6.061651 5.770579 3.833049 4.799307 3.390170 8.176742 7.744424 0.000000 7.738855 4.682643 4.736707 5.419354 5.222728 4.212193 2.719319 6.501405 4.291642 5.517448 3.109947 6.238213 4.938545 6.284212 2.171010 4.739048 3.434662 1.097529 3.888024 2.158511 3.406934 5.172796 6.671736 6.207361 4.460082 2.536938 6.812599 4.153541 4.896717 4.756048 6.345611 3.742227 2.518841 7.261167 5.856690 5.030867 5.999175 6.815767 5.872275 7.139638 5.517910 5.233298 8.435965 0.000000 9.280422 2.520891 4.792488 7.253219 6.496270 4.972553 4.768952 8.697670 7.030843 7.457159 5.625457 8.741642 4.216524 7.374815 3.448545 2.747259 2.184655 3.885924 1.095702 3.435787 2.158384 3.927248 4.584588 6.798106 4.948172 5.484956 9.405286 7.508487 7.734515 7.122362 7.800798 5.309210 5.853098 9.649965 8.977603 4.487775 4.883234 8.244233 6.531582 7.736269 2.530452 3.009923 10.160254 4.983396 0.000000 9.996568 2.827301 2.240690 7.630933 7.303610 6.006468 4.728790 8.857183 6.595976 7.748080 5.205601 8.640332 6.267609 8.258429 3.470775 5.477454 3.952963 2.186176 3.446949 1.089715 2.186009 2.834675 4.345927 8.151266 6.102756 4.796168 9.212307 6.608321 7.120825 6.982602 8.447573 5.460644 4.618267 9.650999 8.325851 6.356893 7.319043 8.829511 7.618618 9.058883 5.943564 5.899909 10.755670 2.498301 4.335582 0.000000 13.435013 2.641747 3.170087 11.231152 10.542379 8.997312 8.331127 12.616195 10.615890 11.201303 9.112467 12.441929 8.595285 11.540049 6.807024 7.165819 6.156514 6.258348 4.778158 4.933409 4.019770 2.158583 1.103865 11.037162 8.819959 8.678663 13.200700 10.850120 11.232800 10.562829 11.585914 8.992559 8.871111 13.372818 12.406481 8.831361 9.341808 12.296179 10.693705 12.062382 7.043680 7.223573 14.269553 7.058679 4.517861 4.847163 0.000000 14.144237 3.326421 2.619834 11.819335 11.328388 9.831037 8.930492 13.204532 11.000069 11.982126 9.485023 13.084359 9.518686 12.123946 7.422615 8.213555 7.020039 6.606718 5.695174 5.198342 4.634795 2.148035 1.099366 11.934433 9.786642 9.235250 13.660728 11.206137 11.487026 11.298616 12.497671 9.375600 9.047809 14.071296 12.925932 9.605972 10.378536 12.760999 11.259220 12.769497 8.123453 8.445230 14.985657 7.231651 5.653017 4.783152 1.802402 0.000000 13.300213 2.626465 3.181938 11.025398 10.544660 9.035753 8.302705 12.490023 10.354016 11.389814 8.812358 12.525391 8.474102 11.140092 6.788957 7.136389 6.126848 6.257226 4.745474 4.939840 4.006180 2.159415 1.103618 11.035226 9.072931 8.805687 12.989329 10.721923 10.826056 10.844776 11.883336 8.521836 8.521409 13.520968 12.497194 8.488317 9.263465 11.796897 10.201854 11.709539 6.850017 7.443682 14.190648 7.067459 4.471218 4.872153 1.777811 1.803494 0.000000 C20H26O3 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 0 288.2121999999998 AuxInfo=1/0/N:23,14,16,20,13,18,10,12,11,9,19,22,17,21,15,7,6,5,8,4,3,1,2/CRV:4.3,6.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:49OOO1CCCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s2s19s20;s2s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8409876 0.1010063 0.0972208 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= 18145 NPrTT= 91512 LenC2= 15231 LenP2D= 48066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.37D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 266 267 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.58880579362 -1001.57031415405 0.018491639566 -1001.90294824177 -0.332634087719 -1001.72862834375 0.174319898016 -1002.04453864676 -0.315910303007 -1002.09440286560 -0.049864218837 -1002.09666313196 -0.002260266360 -1002.09706100147 -0.000397869510 -1002.09709129895 -0.000030297484 -1002.09709867470 -0.000007375743 -1002.09732861855 -0.000229943851 -1002.09732940254 -0.000000783992 -1002.09732934734 0.000000055195 -1002.09732954177 -0.000000194427 -1002.09732954989 -0.000000008119 -1002.09732955061 -0.000000000717 -1002.09732955080 -0.000000000190 -1002.09732955081 -0.000000000017 -1002.09732955 18 9.970047253127e+02 -6.231097699561e+03 2.283724483780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738748. IVT= 261640 IEndB= 261640 NGot= 2818572288 MDV= 2022165993 LenX= 2022165993 LenY= 2022086028 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= 39903 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491513. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.87D+02 1.08D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.19D+02 2.41D+00. 147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.58D-01 6.11D-02. 147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.42D-04 1.61D-03. 78 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.16D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.60D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.14D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 674 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.332 -1.269 202.028 4.914 0.528 152.017 443.330 -12.568 415.157 10.509 1.966 256.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4544.600S 2017-08-31T07:15:32.000+02:00 -18.81488 -18.76557 -18.75230 -10.03798 -9.96588 -9.94189 -9.91183 -9.90960 -9.90559 -9.90271 -9.90111 -9.90080 -9.90068 -9.90016 -9.89662 -9.89529 -9.89409 -9.88902 -9.88839 -9.88822 -9.88772 -9.88727 -9.86768 -1.01305 -0.94307 -0.91999 -0.78968 -0.76934 -0.73534 -0.70937 -0.70022 -0.68722 -0.66930 -0.65956 -0.64172 -0.61646 -0.58939 -0.57222 -0.56602 -0.55019 -0.53334 -0.51816 -0.50578 -0.47983 -0.45538 -0.44476 -0.43964 -0.43539 -0.42701 -0.42276 -0.42027 -0.40893 -0.40071 -0.39517 -0.38975 -0.38290 -0.37810 -0.36757 -0.36500 -0.36251 -0.35768 -0.34945 -0.34277 -0.33698 -0.32829 -0.32666 -0.32402 -0.31651 -0.31593 -0.31273 -0.30346 -0.29848 -0.29039 -0.28904 -0.27721 -0.27613 -0.27265 -0.26162 -0.25635 -0.24908 -0.24186 -0.22776 -0.21632 -0.21180 -0.20052 -0.05757 -0.03595 -0.01636 0.04414 0.06117 0.07417 0.07598 0.08513 0.09109 0.09608 0.09812 0.10165 0.10447 0.11452 0.11904 0.12575 0.12766 0.13342 0.13891 0.14239 0.14418 0.14928 0.15169 0.15246 0.15795 0.16039 0.16570 0.17009 0.17241 0.17311 0.17453 0.18428 0.18828 0.19290 0.19732 0.20176 0.20742 0.21174 0.21538 0.21861 0.22374 0.22846 0.23601 0.23804 0.24527 0.24872 0.25271 0.25812 0.26100 0.26613 0.27049 0.27331 0.27637 0.28156 0.28823 0.29317 0.30054 0.31010 0.31350 0.31914 0.32416 0.32757 0.34035 0.34360 0.35280 0.35382 0.36216 0.36789 0.37248 0.37379 0.38046 0.38303 0.39000 0.39499 0.39820 0.40472 0.41439 0.41888 0.42476 0.42548 0.42859 0.44076 0.44558 0.45422 0.45830 0.46513 0.47472 0.48604 0.48894 0.49703 0.49834 0.50649 0.52229 0.52547 0.53421 0.54680 0.54984 0.55975 0.56866 0.57360 0.59608 0.60402 0.61684 0.61869 0.63786 0.64663 0.64866 0.67192 0.67331 0.68818 0.70306 0.70593 0.73098 0.74793 0.75498 0.76242 0.78834 0.80956 0.81462 0.82805 0.83536 0.85894 0.87112 0.88309 0.89563 0.91071 0.91772 0.93639 0.93736 0.95147 0.95696 0.97699 0.98697 0.99676 1.00413 1.01679 1.02432 1.03535 1.04977 1.05217 1.06728 1.07676 1.08350 1.09089 1.09738 1.11211 1.13430 1.15210 1.15378 1.16315 1.17417 1.18066 1.20601 1.21805 1.22331 1.23048 1.24025 1.25663 1.27979 1.29804 1.30702 1.32311 1.34482 1.38323 1.39185 1.43449 1.46817 1.48143 1.50627 1.55352 1.58290 1.65151 1.71849 1.78392 22.33582 22.37046 22.47724 22.54129 22.58172 22.59206 22.60837 22.62036 22.62731 22.64154 22.65465 22.68035 22.70156 22.70971 22.71484 22.73520 22.74460 22.74787 22.77143 22.80798 41.51062 41.52316 41.54651 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 O O O 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 -0.460951 -0.282524 -0.230183 0.383448 -0.176382 -0.096538 -0.210827 -0.156836 -0.505235 -0.495562 -0.508668 -0.548480 -0.500646 -0.774921 0.312690 -0.579549 0.338315 -0.405301 -0.605475 -0.367686 0.356730 0.256883 -0.751877 0.228963 0.197507 0.211681 0.212157 0.207116 0.204852 0.226045 0.221804 0.225145 0.219013 0.217085 0.226667 0.218646 0.207484 0.210412 0.205040 0.248598 0.224997 0.223327 0.330727 0.235906 0.259480 0.299994 0.250878 0.245028 0.251023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.130224 -0.282524 -0.230183 0.383448 0.052581 0.100969 0.000854 0.055321 -0.093267 -0.047713 -0.064509 -0.104728 -0.074516 -0.110870 0.312690 -0.131226 0.338315 -0.169395 -0.345995 -0.067692 0.356730 0.256883 -0.004948 0.00000 -6.59246433e-01 2.80946355e-01 -3.70623587e-01 3.15332347e+02 -1.26936460e+00 2.02028163e+02 4.91447264e+00 5.28095506e-01 1.52017032e+02 -7.3833 -0.0007 -0.0002 0.0008 4.7020 11.4951 24.4784 33.7420 54.1099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3363 33.7304 54.0862 68.1346 76.8884 89.1394 111.3791 119.1667 158.7182 165.7070 174.0143 178.7930 194.0497 227.1327 249.0445 262.9769 277.0329 291.4567 307.5820 325.9187 338.8971 370.6353 395.0392 399.5212 409.5533 430.3825 443.8433 468.0583 504.9396 510.3329 552.2851 557.8062 569.1128 578.6146 599.2725 636.3545 661.5076 700.4748 715.9468 726.3366 730.8633 774.8371 784.0901 811.2957 837.6564 840.9138 858.1235 867.3526 877.4145 899.9936 915.4149 925.7962 938.8437 948.9351 964.3025 969.1248 977.3496 997.7847 1009.0867 1011.2530 1035.1717 1038.9262 1041.0891 1053.9899 1064.1042 1071.0301 1104.9508 1115.9798 1121.3316 1126.3415 1135.5721 1150.5940 1171.8294 1173.8895 1180.8149 1192.1813 1200.9454 1203.3967 1214.8604 1220.8597 1228.1467 1249.6651 1258.9243 1270.1154 1280.9984 1288.9755 1299.9442 1304.8611 1308.4913 1318.4349 1322.8404 1331.0311 1334.8702 1339.2608 1360.1689 1360.9359 1373.7231 1379.6976 1382.7700 1389.6197 1419.9845 1452.4835 1454.3903 1455.5964 1456.3908 1463.1541 1467.6860 1469.4238 1472.5835 1484.1610 1486.1044 1487.0141 1576.7573 1618.9454 1654.3807 2931.2234 2946.3079 2948.9899 2955.2315 2967.7306 2982.8161 2986.2449 2987.3723 2990.8744 2992.2297 3007.1994 3007.8495 3020.0792 3021.4168 3039.8681 3041.8988 3048.3949 3065.7385 3069.7892 3096.2220 3101.5724 3116.0404 3140.5203 3143.5166 3211.1978 3566.6526 6.9932 3.8214 3.6478 1.2984 3.3671 2.9183 4.3595 3.0800 1.3075 2.5447 2.4745 3.3378 4.6150 2.8085 3.8151 2.9815 1.9290 1.2346 3.3591 3.6593 3.3973 2.5011 3.1345 3.8536 2.8714 3.4669 3.0225 3.4798 3.2456 4.1497 3.1002 3.1568 3.1040 3.6620 4.0300 3.1594 3.7484 3.2796 3.3330 5.0907 3.4515 3.2615 1.7016 2.8586 2.2132 1.5362 2.0138 2.1860 2.6084 1.5637 2.1151 2.5130 2.4666 3.1575 1.8775 1.6789 1.6818 1.8830 1.9800 1.8403 2.5312 1.6383 1.9677 2.3763 2.2686 1.9807 1.6363 1.8767 1.6571 1.6473 1.8586 1.6632 1.7669 1.5408 2.8910 1.6372 1.5821 1.8360 1.4065 1.5779 1.9089 1.5631 1.4080 1.5013 1.4402 1.3413 1.3174 1.3534 1.3860 1.4620 1.3935 1.4945 1.3758 1.4771 1.5792 1.4893 1.5256 3.5271 1.3924 1.2635 3.7160 1.0628 1.0470 1.0938 1.1166 1.0883 1.0694 1.0802 1.0675 1.1064 1.0912 2.3978 7.5125 7.0893 9.5863 1.0814 1.0834 1.0840 1.0648 1.0597 1.0396 1.0743 1.0663 1.0640 1.0627 1.0648 1.0366 1.0943 1.0980 1.1018 1.1023 1.1021 1.1029 1.0963 1.0974 1.0990 1.0903 1.0916 1.1011 1.0943 1.0661 0.0024 0.0026 0.0063 0.0036 0.0117 0.0137 0.0319 0.0258 0.0194 0.0412 0.0441 0.0629 0.1024 0.0854 0.1394 0.1215 0.0872 0.0618 0.1872 0.2290 0.2299 0.2024 0.2882 0.3624 0.2838 0.3784 0.3508 0.4492 0.4876 0.6368 0.5571 0.5787 0.5923 0.7224 0.8527 0.7538 0.9664 0.9481 1.0066 1.5824 1.0862 1.1537 0.6164 1.1086 0.9150 0.6401 0.8737 0.9689 1.1831 0.7463 1.0443 1.2690 1.2809 1.6752 1.0286 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