Gaussian 09 GINC-KIMIK2074 CBGUSER 000151448 EM64L-G09RevD.01 2-Sep-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 276.20149999999984 0 1 AuxInfo=1/0/N:19,15,11,12,16,20,9,17,10,21,18,13,22,4,5,6,14,8,7,2,3,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:48O1OO1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s1s7;s11s13;s12s14;s8;s2s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14588.inp" -scrdir="/scratch/" chk=000151448.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151448 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 14 18 48 22 5 6 11 23 8 9 24 7 12 25 10 14 18 13 17 19 10 26 27 28 29 15 30 31 16 32 33 15 21 16 34 35 36 37 20 38 39 40 41 42 43 44 22 45 46 22 47 1.2238 1.4048 0.9717 1.2294 1.5629 1.5309 1.5331 1.0962 1.5772 1.5555 1.1026 1.5421 1.5249 1.1041 1.5247 1.5179 1.5399 1.5344 1.5565 1.5455 1.54 1.0942 1.0957 1.0984 1.0956 1.5234 1.0961 1.0977 1.536 1.0946 1.0949 1.5107 1.3437 1.5195 1.097 1.0971 1.0937 1.092 1.5207 1.0991 1.0966 1.0938 1.0932 1.0944 1.095 1.0964 1.5055 1.0956 1.0944 1.4807 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 18 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 6 6 6 10 10 14 5 5 5 13 13 17 5 5 5 10 10 26 7 7 7 9 9 28 4 4 4 15 15 30 6 6 6 16 16 32 8 8 15 1 1 7 11 11 11 13 13 34 12 12 12 14 14 36 8 8 8 20 20 38 2 2 2 7 7 40 8 8 8 42 42 43 17 17 17 22 22 45 13 13 22 3 3 20 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 48 6 11 23 11 23 23 8 9 24 9 24 24 7 12 25 12 25 25 10 14 18 14 18 18 13 17 19 17 19 19 10 26 27 26 27 27 9 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 15 21 21 7 16 16 13 34 35 34 35 35 14 36 37 36 37 37 20 38 39 38 39 39 7 40 41 40 41 41 42 43 44 43 44 44 22 45 46 45 46 46 22 47 47 20 21 21 108.1382 108.3614 110.0483 109.7469 111.6786 109.013 107.9759 112.806 112.0864 105.6573 113.953 106.2543 105.2347 111.7378 119.9406 106.5821 104.1688 108.5117 105.3509 107.7472 98.3081 115.9322 116.5943 111.3615 106.5601 109.4835 108.3069 111.972 109.9741 108.1724 108.9223 113.8995 110.2367 109.7942 108.8563 107.5155 106.2225 110.9526 109.8571 111.8838 108.8796 109.8279 105.2513 111.1645 110.1504 110.1809 108.6591 109.7046 106.8741 102.7495 112.5376 111.9457 110.838 111.2278 107.5729 116.6976 123.9685 119.3231 124.7364 123.9028 111.3446 112.176 109.5072 108.6105 108.8751 111.286 106.2021 103.0263 111.0994 111.6071 108.8404 111.0508 110.9341 113.6281 109.4291 110.6984 107.9338 108.4496 106.4153 107.6 106.727 109.4317 112.0563 113.8557 106.9332 112.2911 111.6317 111.5331 107.4486 106.7811 106.8413 110.3634 109.104 111.8763 108.5024 108.791 108.1195 121.4148 121.8714 116.6237 121.8403 119.8844 118.1607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 48 48 48 6 6 6 11 11 11 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 14 14 14 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 14 14 14 5 5 17 17 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 17 17 17 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 21 21 21 8 8 15 15 1 1 1 7 7 7 8 8 8 38 38 38 39 39 39 17 17 45 45 46 46 13 13 47 47 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 7 40 41 8 9 24 8 9 24 8 9 24 7 12 25 7 12 25 7 12 25 15 30 31 15 30 31 15 30 31 13 17 19 13 17 19 13 17 19 10 26 27 10 26 27 10 26 27 10 14 18 10 14 18 10 14 18 16 32 33 16 32 33 16 32 33 9 28 29 9 28 29 9 28 29 1 16 1 16 1 16 2 40 41 2 40 41 2 40 41 15 21 15 21 15 21 20 38 39 20 38 39 20 38 39 42 43 44 42 43 44 42 43 44 7 28 29 7 28 29 7 28 29 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 11 34 35 11 34 35 22 47 22 47 12 36 37 12 36 37 22 45 46 22 45 46 22 45 46 3 21 3 21 3 21 3 20 3 20 79.639 -159.9169 -44.5436 178.46 -51.3052 62.7895 56.0861 -173.6792 -59.5844 -62.6026 67.6321 -178.2731 61.1334 -176.6075 -57.2496 -177.4919 -55.2328 64.1251 -58.2665 63.9927 -176.6494 -57.865 -178.3634 63.9723 -178.2571 61.2445 -56.4199 61.905 -58.5934 -176.2577 -49.3352 -169.2502 70.6299 -178.6166 61.4684 -58.6515 65.9773 -53.9377 -174.0575 48.3282 -74.3639 168.9484 177.9707 55.2786 -61.409 -66.0261 171.2818 54.5942 -65.223 173.3266 60.291 163.8704 42.42 -70.6156 52.0028 -69.4476 177.5168 -170.0917 70.6482 -50.6591 -44.2026 -163.4627 75.23 69.9319 -49.3281 -170.6354 58.3348 -62.1083 -178.6253 167.5973 47.1541 -69.3629 -69.8505 169.7063 53.1893 155.1983 -26.22 40.5148 -140.9035 -84.504 94.0777 167.8614 50.8404 -70.6787 -68.4872 174.4919 52.9728 59.6682 -57.3527 -178.8718 47.3035 -133.9049 166.1917 -15.0168 -74.9622 103.8294 164.5075 43.7971 -73.1786 44.9001 -75.8102 167.2141 -73.4848 165.8048 48.8291 -52.2202 68.5231 -172.0354 68.5085 -170.7481 -51.3067 -171.9802 -51.2368 68.2046 -52.0275 68.9937 -176.2451 71.4173 -167.5615 -52.8003 -173.9155 -52.8943 61.867 54.9984 -66.0003 178.4278 176.3733 55.3746 -60.1973 -67.1157 171.8856 56.3137 26.2015 -90.193 145.4226 146.6396 30.245 -94.1394 -93.7295 149.8759 25.4916 -51.0839 70.2784 -172.9988 130.0656 -108.5722 8.1507 -4.3551 179.212 174.4066 -2.0262 179.0689 -62.9387 59.4625 0.4731 118.4655 -119.1332 -55.1671 -174.2967 66.1169 66.3804 -52.7492 -172.3355 -178.7158 62.1547 -57.4317 -148.6875 35.2102 -29.1931 154.7046 88.212 -87.8903 177.7115 -6.1074 -5.677 170.5041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15311 LenP2D= 49359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.26D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00233 0.00382 0.00420 0.00481 0.00558 0.00636 0.00757 0.00797 0.01081 0.01177 0.01224 0.01338 0.01591 0.01950 0.01997 0.02330 0.02687 0.02792 0.03129 0.03270 0.03485 0.03701 0.04032 0.04078 0.04215 0.04304 0.04371 0.04434 0.04688 0.04755 0.04788 0.04888 0.04974 0.05070 0.05176 0.05279 0.05330 0.05435 0.05478 0.05593 0.05712 0.05815 0.05823 0.05999 0.06140 0.06164 0.06529 0.06701 0.07288 0.07661 0.07825 0.07894 0.08062 0.08121 0.08221 0.08409 0.08565 0.08674 0.09021 0.09418 0.09428 0.10571 0.11049 0.11478 0.11642 0.11755 0.12679 0.13091 0.14070 0.14482 0.14587 0.15390 0.15890 0.15924 0.16014 0.16017 0.16509 0.17396 0.18889 0.19236 0.19674 0.20034 0.21700 0.22296 0.23081 0.23992 0.24196 0.24966 0.26025 0.26381 0.26550 0.26961 0.27025 0.27670 0.28040 0.28322 0.28789 0.28991 0.29111 0.29338 0.29490 0.29671 0.30346 0.30392 0.31006 0.31400 0.33054 0.33343 0.33499 0.33786 0.33792 0.33928 0.34004 0.34027 0.34064 0.34083 0.34103 0.34124 0.34179 0.34185 0.34214 0.34254 0.34279 0.34308 0.34324 0.34336 0.34384 0.34510 0.34559 0.34843 0.35407 0.35679 0.46352 0.52517 0.54631 0.87458 0.93262 RFO step: Lambda=-4.94927284D-07. 1 2 0.00066990 0.00000029 0.00000055 0.00000049 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.38294 2.75640 1.88331 2.39894 2.96140 2.91245 2.91805 2.09837 2.99627 2.94819 2.10837 2.93867 2.93442 2.10839 2.91474 2.90046 2.98404 2.91119 2.95100 2.95277 2.93636 2.09058 2.08843 2.09426 2.08643 2.92291 2.09164 2.09733 2.94220 2.08446 2.09079 2.86866 2.59311 2.90943 2.09993 2.08848 2.09551 2.08578 2.91547 2.09599 2.08905 2.10030 2.08145 2.08664 2.08614 2.08716 2.88570 2.08674 2.09649 2.79094 2.07519 1.89986 1.88311 1.92108 1.91431 1.95049 1.90903 1.88581 1.97661 1.96892 1.83526 1.96761 1.83935 1.86182 1.96680 2.11883 1.84663 1.82582 1.83909 1.84572 1.90240 1.78884 1.98978 2.07010 1.92474 1.78664 1.89818 1.89337 1.95116 1.91819 1.88775 1.91513 1.99148 1.92291 1.90806 1.89881 1.88497 1.85213 1.91446 1.90227 1.93871 1.91830 1.91271 1.87703 1.94290 1.92591 1.90540 1.90855 1.91101 1.86853 1.78415 1.96739 1.94621 1.95572 1.93433 1.87672 2.04449 2.14178 2.09638 2.18162 2.19209 1.90440 1.96491 1.88785 1.93209 1.89804 1.91876 1.85850 1.83739 1.93165 2.01401 1.88123 1.93404 1.86254 1.99055 1.89282 1.91177 1.89267 1.90517 1.86678 1.94664 1.93319 1.83649 1.92834 1.93313 1.88317 1.95860 1.93387 1.93091 1.88343 1.87339 1.88062 1.94738 1.94592 1.93018 1.89834 1.87927 1.85936 2.16592 2.10080 2.01540 2.13336 2.12495 2.02388 -0.83187 1.32366 -2.92891 3.12533 -0.89640 1.12597 0.99284 -3.02889 -1.00652 -1.07977 1.18169 -3.07912 1.03152 -3.06760 -0.96937 -3.13740 -0.95333 1.14490 -1.04993 1.13414 -3.05082 -0.98275 -3.10523 1.12897 -3.07485 1.08587 -0.96313 1.10724 -1.01523 -3.06422 -0.88707 -2.97295 1.19613 3.13400 1.04811 -1.06599 1.10983 -0.97605 -3.09015 0.87802 -1.26368 2.99057 -3.13911 1.00238 -1.02656 -1.12842 3.01306 0.98413 -1.10936 2.96579 1.04934 2.83796 0.62992 -1.28653 0.89608 -1.31196 3.05478 -2.95477 1.22561 -0.88736 -0.70736 -2.81016 1.36005 1.22974 -0.87306 -2.98603 0.99712 -1.10386 3.11430 3.03289 0.93191 -1.13312 -1.19970 2.98250 0.91748 2.93324 -0.31156 0.83807 -2.40673 -1.28398 1.75440 -3.11887 1.00604 -1.07967 -0.97228 -3.13056 1.06691 1.24652 -0.91175 -2.99747 0.83570 -2.34125 2.90603 -0.27092 -1.28668 1.81956 2.85597 0.74522 -1.28636 0.78266 -1.32808 2.92352 -1.29106 2.88139 0.84980 -0.99681 1.10987 -3.08864 1.09254 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0.00002 0.00005 0.00003 0.00015 0.00000 0.00007 -0.00022 -0.00012 0.00013 0.00004 0.00024 0.00004 0.00020 -0.00003 0.00016 -0.00013 -0.00005 -0.00002 0.00009 -0.00004 0.00000 0.00000 -0.00001 -0.00037 0.00002 0.00003 -0.00006 0.00000 -0.00067 -0.00003 -0.00003 0.00025 -0.00004 -0.00015 -0.00001 -0.00003 -0.00003 0.00001 -0.00007 -0.00007 -0.00004 -0.00002 0.00001 0.00004 -0.00016 0.00002 -0.00049 0.00011 -0.00002 0.00015 -0.00018 -0.00004 -0.00001 -0.00009 0.00002 -0.00025 0.00032 0.00001 -0.00006 -0.00002 -0.00008 -0.00005 -0.00005 0.00011 0.00012 -0.00017 -0.00038 -0.00002 -0.00016 0.00026 0.00045 -0.00014 0.00025 0.00037 0.00002 -0.00035 -0.00016 0.00011 0.00005 0.00010 0.00008 -0.00015 -0.00022 0.00006 0.00030 -0.00034 -0.00020 0.00010 0.00008 0.00015 -0.00021 0.00004 0.00001 0.00001 -0.00001 -0.00012 -0.00025 0.00047 -0.00008 0.00006 -0.00006 0.00002 0.00001 -0.00002 -0.00020 0.00013 0.00014 0.00016 -0.00002 -0.00009 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00019 0.00012 0.00022 -0.00051 0.00006 0.00002 -0.00002 0.00011 -0.00015 -0.00003 0.00029 -0.00045 -0.00018 0.00023 0.00002 0.00006 -0.00008 0.00010 -0.00014 0.00005 0.00018 -0.00010 0.00014 -0.00001 -0.00002 -0.00002 -0.00001 -0.00010 0.00000 -0.00009 0.00008 -0.00010 0.00011 -0.00002 0.00181 0.00199 0.00174 0.00007 0.00046 0.00025 0.00024 0.00063 0.00042 0.00018 0.00056 0.00035 0.00003 -0.00013 -0.00006 -0.00004 -0.00020 -0.00013 -0.00019 -0.00035 -0.00028 0.00025 0.00027 0.00038 0.00025 0.00027 0.00038 0.00041 0.00043 0.00054 -0.00043 -0.00052 -0.00072 -0.00066 -0.00075 -0.00096 -0.00076 -0.00085 -0.00106 -0.00053 -0.00075 -0.00057 -0.00036 -0.00057 -0.00040 -0.00021 -0.00042 -0.00025 -0.00027 0.00023 -0.00008 -0.00012 0.00038 0.00007 -0.00028 0.00022 -0.00009 -0.00041 -0.00012 -0.00020 -0.00055 -0.00025 -0.00033 -0.00040 -0.00010 -0.00018 0.00023 0.00026 0.00018 -0.00050 -0.00047 -0.00055 0.00021 0.00023 0.00015 -0.00094 -0.00021 -0.00034 0.00038 -0.00093 -0.00021 0.00046 0.00066 0.00043 0.00041 0.00062 0.00039 0.00065 0.00086 0.00063 0.00014 0.00048 0.00037 0.00071 -0.00002 0.00032 -0.00048 -0.00067 -0.00064 -0.00047 -0.00067 -0.00063 0.00004 -0.00016 -0.00013 -0.00065 -0.00057 -0.00073 -0.00082 -0.00074 -0.00090 -0.00109 -0.00102 -0.00117 0.00012 0.00040 0.00043 0.00031 0.00059 0.00063 0.00002 0.00030 0.00034 -0.00049 -0.00054 -0.00046 -0.00064 -0.00069 -0.00062 -0.00064 -0.00069 -0.00062 0.00034 0.00020 0.00072 -0.00007 -0.00021 0.00031 -0.00016 -0.00031 0.00022 0.00031 0.00036 0.00032 -0.00002 0.00003 -0.00001 -0.00075 -0.00043 -0.00040 -0.00008 0.00062 0.00070 0.00027 -0.00008 -0.00001 -0.00043 0.00017 0.00011 0.00024 0.00031 0.00025 0.00038 0.00027 0.00020 0.00034 -0.00032 -0.00014 -0.00025 -0.00007 -0.00038 -0.00020 0.00064 0.00045 0.00034 0.00015 2.38321 2.75658 1.88369 2.39895 2.96146 2.91247 2.91809 2.09840 2.99642 2.94819 2.10845 2.93845 2.93431 2.10851 2.91478 2.90070 2.98408 2.91138 2.95097 2.95293 2.93622 2.09053 2.08841 2.09434 2.08640 2.92290 2.09165 2.09732 2.94183 2.08448 2.09082 2.86861 2.59310 2.90876 2.09990 2.08845 2.09576 2.08573 2.91532 2.09598 2.08903 2.10027 2.08146 2.08658 2.08607 2.08712 2.88568 2.08675 2.09653 2.79077 2.07521 1.89937 1.88322 1.92106 1.91446 1.95031 1.90899 1.88580 1.97652 1.96894 1.83501 1.96792 1.83937 1.86176 1.96678 2.11875 1.84658 1.82578 1.83920 1.84584 1.90223 1.78847 1.98975 2.06994 1.92499 1.78709 1.89805 1.89361 1.95153 1.91822 1.88740 1.91497 1.99159 1.92296 1.90817 1.89889 1.88482 1.85191 1.91452 1.90257 1.93837 1.91810 1.91282 1.87710 1.94305 1.92570 1.90544 1.90856 1.91102 1.86852 1.78404 1.96714 1.94668 1.95564 1.93439 1.87666 2.04451 2.14179 2.09635 2.18142 2.19223 1.90454 1.96507 1.88783 1.93201 1.89801 1.91875 1.85849 1.83736 1.93168 2.01420 1.88135 1.93427 1.86203 1.99061 1.89284 1.91175 1.89279 1.90502 1.86675 1.94693 1.93274 1.83631 1.92856 1.93315 1.88323 1.95852 1.93397 1.93077 1.88348 1.87357 1.88052 1.94752 1.94591 1.93017 1.89832 1.87926 1.85926 2.16592 2.10070 2.01548 2.13326 2.12506 2.02386 -0.83006 1.32564 -2.92717 3.12540 -0.89595 1.12622 0.99308 -3.02827 -1.00610 -1.07959 1.18225 -3.07877 1.03155 -3.06773 -0.96943 -3.13745 -0.95353 1.14477 -1.05012 1.13379 -3.05110 -0.98251 -3.10495 1.12935 -3.07460 1.08614 -0.96274 1.10765 -1.01480 -3.06368 -0.88750 -2.97347 1.19541 3.13333 1.04736 -1.06694 1.10907 -0.97691 -3.09121 0.87749 -1.26442 2.99000 -3.13946 1.00181 -1.02696 -1.12863 3.01264 0.98388 -1.10963 2.96602 1.04926 2.83784 0.63031 -1.28646 0.89580 -1.31173 3.05469 -2.95519 1.22549 -0.88756 -0.70791 -2.81041 1.35972 1.22935 -0.87316 -2.98621 0.99736 -1.10360 3.11449 3.03239 0.93144 -1.13367 -1.19949 2.98274 0.91764 2.93231 -0.31177 0.83773 -2.40635 -1.28491 1.75420 -3.11841 1.00670 -1.07924 -0.97187 -3.12994 1.06730 1.24717 -0.91090 -2.99684 0.83584 -2.34077 2.90641 -0.27020 -1.28669 1.81988 2.85549 0.74455 -1.28700 0.78219 -1.32874 2.92289 -1.29102 2.88123 0.84967 -0.99745 1.10930 -3.08936 1.09173 -3.08470 -1.00018 -3.09933 -0.99258 1.09194 -0.91496 1.17653 -3.04739 1.24002 -2.95167 -0.89241 -3.04038 -0.94889 1.11037 0.92030 -1.17744 3.07581 3.05268 0.95495 -1.07499 -1.18829 2.99716 0.96722 0.50198 -1.52625 2.64045 2.61246 0.58423 -1.53225 -1.57434 2.68061 0.56413 -0.87466 1.21719 -3.03753 2.30099 -1.89034 0.13812 -0.08531 3.10861 3.02025 -0.06901 2.91852 -1.30225 0.72939 -0.11980 1.94261 -2.30893 -0.95234 -3.07890 1.13905 1.15862 -0.96794 -3.03317 -3.09671 1.05992 -1.00531 -2.61277 0.57630 -0.45896 2.73011 1.54925 -1.54487 3.11597 -0.07285 -0.07563 3.01873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000028 0.002912 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.396355e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 14 18 48 22 5 6 11 23 8 9 24 7 12 25 10 14 18 13 17 19 10 26 27 28 29 15 30 31 16 32 33 15 21 16 34 35 36 37 20 38 39 40 41 42 43 44 22 45 46 22 47 1.261 1.4586 0.9966 1.2695 1.5671 1.5412 1.5442 1.1104 1.5856 1.5601 1.1157 1.5551 1.5528 1.1157 1.5424 1.5349 1.5791 1.5405 1.5616 1.5625 1.5539 1.1063 1.1051 1.1082 1.1041 1.5467 1.1068 1.1099 1.5569 1.103 1.1064 1.518 1.3722 1.5396 1.1112 1.1052 1.1089 1.1037 1.5428 1.1091 1.1055 1.1114 1.1015 1.1042 1.1039 1.1045 1.527 1.1043 1.1094 1.4769 1.0981 -DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 18 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 6 6 6 10 10 14 5 5 5 13 13 17 5 5 5 10 10 26 7 7 7 9 9 28 4 4 4 15 15 30 6 6 6 16 16 32 8 8 15 1 1 7 11 11 11 13 13 34 12 12 12 14 14 36 8 8 8 20 20 38 2 2 2 7 7 40 8 8 8 42 42 43 17 17 17 22 22 45 13 13 22 3 3 20 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 48 6 11 23 11 23 23 8 9 24 9 24 24 7 12 25 12 25 25 10 14 18 14 18 18 13 17 19 17 19 19 10 26 27 26 27 27 9 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 15 21 21 7 16 16 13 34 35 34 35 35 14 36 37 36 37 37 20 38 39 38 39 39 7 40 41 40 41 41 42 43 44 43 44 44 22 45 46 45 46 46 22 47 47 20 21 21 108.8537 107.8943 110.0699 109.6819 111.7546 109.3792 108.049 113.2516 112.811 105.1528 112.7356 105.3873 106.6744 112.6893 121.4001 105.8039 104.6119 105.3722 105.7519 108.9997 102.4932 114.0058 118.6081 110.2792 102.367 108.7579 108.4819 111.7933 109.9043 108.1599 109.7288 114.1034 110.1747 109.3238 108.7939 108.0006 106.119 109.6903 108.9919 111.0799 109.9107 109.5904 107.5457 111.3198 110.3465 109.1716 109.3519 109.4928 107.0589 102.2245 112.7233 111.5098 112.0545 110.8289 107.5279 117.1407 122.7147 120.1136 124.9976 125.5977 109.1139 112.5813 108.1661 110.7009 108.7498 109.9369 106.4845 105.2745 110.6755 115.3943 107.7867 110.8125 106.7157 114.0501 108.4507 109.5366 108.4423 109.1581 106.9585 111.534 110.7635 105.2229 110.4856 110.7602 107.8978 112.2198 110.8025 110.6332 107.9127 107.3373 107.7515 111.5765 111.4927 110.5914 108.7671 107.6743 106.5335 124.0978 120.3667 115.4742 122.2326 121.7505 115.9595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 48 48 48 6 6 6 11 11 11 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 14 14 14 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 14 14 14 5 5 17 17 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 17 17 17 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 21 21 21 8 8 15 15 1 1 1 7 7 7 8 8 8 38 38 38 39 39 39 17 17 45 45 46 46 13 13 47 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 7 40 41 8 9 24 8 9 24 8 9 24 7 12 25 7 12 25 7 12 25 15 30 31 15 30 31 15 30 31 13 17 19 13 17 19 13 17 19 10 26 27 10 26 27 10 26 27 10 14 18 10 14 18 10 14 18 16 32 33 16 32 33 16 32 33 9 28 29 9 28 29 9 28 29 1 16 1 16 1 16 2 40 41 2 40 41 2 40 41 15 21 15 21 15 21 20 38 39 20 38 39 20 38 39 42 43 44 42 43 44 42 43 44 7 28 29 7 28 29 7 28 29 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 11 34 35 11 34 35 22 47 22 47 12 36 37 12 36 37 22 45 46 22 45 46 22 45 46 3 21 3 21 3 21 3 20 3 -47.6624 75.84 -167.814 179.068 -51.3602 64.5135 56.8854 -173.5428 -57.6691 -61.8662 67.7056 -176.4207 59.1015 -175.7603 -55.5406 -179.7599 -54.6217 65.598 -60.1568 64.9814 -174.7989 -56.3077 -177.9163 64.685 -176.1759 62.2155 -55.1832 63.4403 -58.1683 -175.567 -50.8252 -170.3376 68.5335 179.5647 60.0523 -61.0766 63.5888 -55.9237 -177.0526 50.3069 -72.4034 171.3471 -179.8576 57.4322 -58.8174 -64.6538 172.6359 56.3863 -63.5618 169.9272 60.1226 162.603 36.092 -73.7126 51.3414 -75.1696 175.0258 -169.2959 70.2224 -50.8421 -40.5288 -161.0105 77.925 70.4592 -50.0225 -171.087 57.131 -63.2464 178.4364 173.7718 53.3945 -64.9227 -68.7377 170.8849 52.5677 168.0625 -17.8509 48.0179 -137.8955 -73.5667 100.5199 -178.6979 57.6421 -61.8607 -55.7077 -179.3677 61.1295 71.4203 -52.2396 -171.7424 47.8819 -134.144 166.5035 -15.5224 -73.7212 104.2529 163.6348 42.6981 -73.7033 44.8433 -76.0933 167.5053 -73.9721 165.0912 48.6898 -57.1129 63.591 -176.966 62.5981 -176.6979 -57.255 -177.5163 -56.8123 62.6307 -52.4301 67.3874 -174.6276 71.03 -169.1525 -51.1675 -174.2023 -54.3848 63.6002 52.7573 -67.4313 176.2575 174.9428 54.7542 -61.557 -68.0471 171.7643 55.453 28.7417 -87.4591 151.2456 149.6871 33.4864 -87.809 -90.1939 153.6054 32.31 -50.1321 69.7193 -174.0562 131.8384 -108.3102 7.9142 -4.8453 178.1349 173.0705 -3.9493 167.183 -74.6536 41.7755 -6.8594 111.304 -132.2669 -54.5751 -176.4141 65.249 66.3662 -55.4728 -173.8097 -177.4436 60.7174 -57.6195 -149.6822 33.0273 -26.2819 156.4276 88.7875 -88.503 178.4954 -4.1999 -4.3528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,15,11,12,16,20,9,17,10,21,18,13,22,4,5,6,14,8,7,2,3,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:48O1OO1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s1s7;s11s13;s12s14;s8;s2s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909838 0.000000 10.574050 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6.719724 1.111432 5.360460 8.064728 7.640165 8.527167 3.003236 5.113833 3.888873 3.807544 5.130744 4.365753 3.786227 4.587045 5.332640 3.862278 2.304843 5.498746 6.646659 4.098130 3.197140 6.947506 6.630809 0.000000 4.099198 2.045603 8.443638 2.837445 3.261259 2.910323 2.222551 4.147077 2.763855 2.825879 4.263798 3.649192 5.139214 3.412713 4.946197 4.180494 5.229467 1.101455 3.776054 6.535735 6.476347 7.174724 2.207124 4.192905 3.867395 2.183603 3.770429 3.867989 3.089897 4.523647 4.996429 4.623020 3.361911 4.686862 6.001265 5.095214 4.688053 5.621079 5.024859 1.789112 0.000000 7.047975 5.272185 5.818552 2.900173 2.859474 4.281482 4.642198 2.228388 3.479072 4.701607 3.459562 5.272190 2.804125 6.097728 2.940616 6.457594 3.534723 4.308133 1.104203 4.222041 3.932863 4.617519 2.262476 3.870183 4.960959 3.010078 4.105286 5.446786 5.311997 4.009149 4.376710 5.740671 5.039141 2.382931 3.937375 7.151936 7.161751 4.362347 3.730549 4.734532 3.311495 0.000000 6.990687 5.017684 5.761012 3.677228 2.889478 4.819933 4.733151 2.210300 2.822221 4.253666 4.597367 6.094306 3.485944 6.256959 4.216651 6.990405 2.779220 4.459474 1.103938 3.603916 4.406316 4.561987 3.299879 3.856592 5.339103 2.173271 3.058414 5.015278 4.608820 5.361751 5.280888 6.715408 6.030759 3.972725 5.234306 7.630949 7.767538 3.715102 2.459816 5.217995 3.478199 1.785434 0.000000 8.381320 6.595400 4.585440 4.192386 3.567731 5.629660 5.969845 2.208547 4.153683 5.635926 4.527081 6.799256 2.736480 7.487995 3.570892 7.950632 2.824359 5.807183 1.104478 2.923511 3.313348 3.490255 3.866794 4.357203 6.077379 3.780883 4.342878 6.243559 6.182325 5.272356 5.224332 7.186801 6.706217 3.237234 4.364298 8.530414 8.748301 3.874403 3.033003 6.387015 4.809040 1.779322 1.783826 0.000000 9.695259 8.659536 2.604496 6.090351 4.731196 7.209350 7.540718 3.562291 5.164444 6.552604 6.255376 8.660932 3.948449 8.941821 5.465872 9.541675 2.201812 8.054283 4.204838 1.104255 3.434578 2.153198 6.449416 4.673772 7.040412 5.445670 4.542773 6.590818 7.061651 7.315303 6.261063 8.892232 9.035481 5.909071 5.918476 9.727615 10.564931 2.493844 2.536425 8.899790 7.349739 5.248662 4.408299 3.908120 0.000000 9.534328 8.086962 2.945989 5.527185 4.399400 6.857668 7.209068 2.910977 4.929543 6.461088 5.704367 8.218840 3.291168 8.707830 4.691250 9.257399 2.194305 7.415575 2.954782 1.109415 3.018150 2.142749 5.603812 4.724357 6.957046 4.904881 4.601002 6.768844 6.981881 6.659492 6.013494 8.504552 8.383527 4.826293 5.231482 9.624596 10.195522 3.094252 2.505596 8.164462 6.546390 3.944831 3.282516 2.337550 1.774101 0.000000 9.681242 9.071142 2.619897 4.893954 4.567726 6.197788 7.319340 3.556682 5.989339 7.140748 3.960356 7.117998 2.147662 8.551968 2.714818 8.437828 3.939151 7.889003 4.391207 3.524450 1.098143 2.186842 5.304942 4.439063 6.097572 6.373346 6.127389 7.170028 8.089935 4.674483 3.938150 6.875444 7.385933 3.367854 2.328589 8.583415 9.358408 4.085754 5.008399 8.273299 7.254193 4.683322 5.391862 4.173876 4.312324 3.939780 0.000000 2.175020 0.996606 10.662656 4.932860 5.185771 4.081634 2.598457 6.444123 4.139089 3.077753 6.379467 4.436040 7.549718 2.529918 7.416378 3.861704 7.165958 2.015023 6.377799 8.641500 8.839055 9.418162 4.743962 5.729352 4.682367 3.914485 4.844085 3.844714 2.582043 6.570183 6.781145 5.523288 4.421299 7.365437 8.420310 4.647416 4.065266 7.255812 6.762435 2.493848 2.874559 6.118058 5.861913 7.437401 9.245925 8.814324 9.646755 0.000000 0.6647805 0.1550330 0.1407455 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= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15263 LenP2D= 49082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.54D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -963.493215060462 -963.666581376182 -0.173366315720 -963.843925372793 -0.177343996611 -960.847249495454 2.996675877339 -963.565187004865 -2.717937509411 -963.945317365142 -0.380130360277 -963.980146172055 -0.034828806914 -963.985650182912 -0.005504010856 -963.985985326318 -0.000335143407 -963.985991502757 -0.000006176439 -963.985996184703 -0.000004681945 -963.986705702039 -0.000709517336 -963.986712905572 -0.000007203534 -963.986712158745 0.000000746827 -963.986713026494 -0.000000867748 -963.986713041558 -0.000000015064 -963.986713043249 -0.000000001691 -963.986713043389 -0.000000000140 -963.986713043425 -0.000000000037 -963.986713043449 -0.000000000023 -963.986713043 20 9.604554343411e+02 -6.140970435152e+03 2.268713425043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58431903e-01 3.27068656e-01 9.59810359e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030202502 -0.026746895 -0.023174678 -0.031618409 -0.020049610 0.014491626 0.054971395 0.007572271 -0.021536628 0.002790103 0.000749395 -0.009277869 -0.003996103 0.000280110 0.005276602 0.012749503 0.000247649 0.012728019 0.014474563 0.015039252 -0.013670039 0.000231265 -0.005689827 -0.006407689 0.002890908 0.002669192 0.001323112 0.000792805 -0.003688735 -0.002723555 -0.005253422 -0.001756459 0.004164508 0.002021794 0.014460048 -0.000821283 -0.023614493 0.005744532 0.007409239 0.000603939 0.003195208 0.008415837 0.003962597 0.001166455 -0.002330079 0.009663535 0.001887045 0.011107215 -0.005714948 0.000262543 0.002863077 0.011233198 0.018945841 0.001271713 -0.000480812 -0.000138255 0.004544750 -0.004171938 -0.001698623 -0.006444782 0.013584004 -0.015973065 -0.006671864 -0.029999206 0.007195402 0.016962958 -0.001072847 -0.001772511 0.008950786 0.002468331 0.003988845 -0.006676949 0.000932923 -0.003448088 -0.006984115 0.001378621 -0.002825152 0.008645975 0.004443366 -0.004091523 -0.002814041 -0.001525342 0.002599418 -0.005328500 -0.003982948 -0.006753639 -0.000112303 -0.004543234 0.005136220 0.002258873 0.000354001 0.000653217 -0.007412927 0.003345308 0.005921517 0.000339545 -0.000446610 0.001057679 0.006943532 -0.002617184 -0.001086395 0.008540546 0.006734120 0.002649488 -0.000302986 -0.004784963 0.003466362 -0.005729658 -0.009791149 0.001330994 -0.002481469 -0.002340732 0.002700894 -0.005680112 -0.004930510 -0.004576718 0.001941189 -0.002823298 0.005790470 0.001876820 0.013271073 0.002160118 0.002039780 -0.004009016 0.004030217 0.003842331 -0.002823047 -0.005766697 -0.001123664 0.005420568 0.000677060 0.001187162 0.006356686 -0.003632804 -0.000923732 0.002091523 -0.002952245 0.007348180 0.003861323 0.006428008 -0.001130177 0.000115260 -0.015358207 -0.004714278 0.054971395 0.009829793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -964.012757919726 -964.012814993440 -0.000057073715 -964.012810256179 0.000004737261 -964.012818749574 -0.000008493395 -964.013539815292 -0.000721065718 -964.013544556652 -0.000004741360 -964.013542418189 0.000002138462 -964.013545129794 -0.000002711605 -964.013545229690 -0.000000099895 -964.013545230872 -0.000000001183 -964.013545232704 -0.000000001832 -964.013545232703 0.000000000001 -964.013545232818 -0.000000000115 -964.013545233 13 9.591106920644e+02 -6.096938493167e+03 2.247403203633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:19,15,11,12,16,20,9,17,10,21,18,13,22,4,5,6,14,8,7,2,3,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:48O1OO1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s1s7;s11s13;s12s14;s8;s2s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000151448 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:19,15,11,12,16,20,9,17,10,21,18,13,22,4,5,6,14,8,7,2,3,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:48O1OO1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s1s7;s11s13;s12s14;s8;s2s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3895.inp" -scrdir="/scratch/" chk=000151448-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151448 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000415 0.000076 0.038757 0.010063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.665081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.4110752530 272 632 272 82 82 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 48 48 48 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 0 276.20149999999984 AuxInfo=1/0/N:19,15,11,12,16,20,9,17,10,21,18,13,22,4,5,6,14,8,7,2,3,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:48O1OO1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s1s7;s11s13;s12s14;s8;s2s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967551 0.000000 10.864534 10.069318 0.000000 4.981740 4.466469 6.503449 0.000000 5.375855 4.695648 5.575663 1.567103 0.000000 3.629375 3.906352 7.767467 1.541202 2.513031 0.000000 2.483148 2.512362 8.558862 2.577314 2.993789 1.555079 0.000000 6.895462 5.803723 4.303304 2.632794 1.585559 3.956834 4.476356 0.000000 4.637669 3.668351 6.594890 2.604893 1.560112 2.929811 2.531513 2.619155 0.000000 3.163723 2.956309 7.921882 3.055134 2.613123 2.521723 1.542414 4.022495 1.553853 0.000000 6.182348 5.950143 6.029456 1.544164 2.549723 2.554185 3.948800 3.054769 3.951823 4.459071 0.000000 3.676025 4.411356 8.982481 2.698217 3.992729 1.552830 2.459249 5.312628 4.427131 3.816335 3.186512 0.000000 7.765281 6.942405 3.660792 2.972420 2.541296 4.392203 5.332783 1.540533 3.949591 5.154317 2.549518 5.500505 0.000000 1.260996 2.960005 9.898303 3.823826 4.410143 2.409713 1.534858 5.943755 3.964894 2.646113 4.951760 2.461188 6.676160 0.000000 7.508611 6.838345 4.904210 2.552168 2.980266 3.925726 5.128679 2.609840 4.472620 5.392263 1.546735 4.665090 1.518031 6.315386 0.000000 2.494127 4.187561 10.114339 3.897628 4.881563 2.420581 2.504741 6.368451 4.901574 3.819354 4.605403 1.556945 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2.517237 8.717521 3.896252 8.980566 2.538673 7.888296 3.854012 1.527049 1.476901 0.000000 5.200044 4.113774 6.921529 1.110410 2.204759 2.178081 2.820916 2.892841 2.915855 3.461070 2.163320 3.011807 3.326115 4.102664 2.799219 4.237153 4.349906 2.771948 2.902211 5.482324 4.696775 5.695098 0.000000 5.532198 5.398051 5.376690 2.148176 1.115702 2.718660 3.375180 2.167389 2.162781 2.860151 2.701543 4.167577 2.745748 4.577914 3.257504 4.945628 2.685848 4.426131 3.526959 4.027753 3.667268 4.260498 3.079847 0.000000 3.830341 4.649493 7.555001 2.134650 2.641527 1.115711 2.140781 4.129923 3.129515 2.619284 2.789431 2.144002 4.478695 2.709711 4.174684 2.674197 4.992297 3.542101 5.086294 6.355722 5.573311 6.464277 3.064176 2.368297 0.000000 4.915464 3.227127 6.961974 2.959135 2.201887 3.438251 2.849851 2.847296 1.106285 2.178515 4.373265 4.790835 4.261212 4.316795 4.730087 5.310942 3.409788 2.804897 2.760748 4.796843 5.401625 5.719347 2.841974 3.088306 3.920710 0.000000 5.309300 4.436609 6.292101 3.545554 2.190063 3.893440 3.476112 2.844525 1.105150 2.167293 4.725272 5.419927 4.248557 4.785177 5.072078 5.798665 2.668058 4.098346 3.484056 4.160479 5.112063 5.153969 3.931646 2.457660 3.869212 1.767512 0.000000 3.330640 3.920764 7.884972 3.466758 2.927338 2.770890 2.172508 4.375063 2.194432 1.108233 4.640303 4.025328 5.361714 2.861604 5.651494 3.883766 4.645355 3.515901 5.225162 6.168464 6.364684 6.779595 4.137194 2.731803 2.397523 3.091857 2.465862 0.000000 3.062188 2.558622 8.683160 4.049367 3.552354 3.497662 2.196151 4.802832 2.187223 1.104094 5.509560 4.630732 6.069939 2.975382 6.380740 4.389502 5.105659 2.754015 5.145441 6.625560 7.179616 7.503825 4.276823 3.865133 3.657984 2.452164 2.519381 1.784642 0.000000 6.305036 6.174546 6.944331 2.190456 3.518775 2.827054 4.268791 4.061544 4.781620 5.091756 1.106850 2.884064 3.493351 5.047129 2.179935 4.414384 5.473163 4.724260 4.596557 6.335013 4.564982 5.933296 2.490511 3.726458 3.222117 5.098604 5.657014 5.320560 6.107932 0.000000 6.266740 6.478685 5.931825 2.177579 2.816189 2.753931 4.215056 3.451630 4.219031 4.578387 1.109859 3.396078 2.865796 5.059014 2.183996 4.640581 4.522811 5.144030 4.545636 5.423600 3.745248 4.976142 3.081406 2.501878 2.530933 4.871645 4.848058 4.489071 5.677601 1.782595 0.000000 4.577771 5.509199 8.914809 3.098207 4.426665 2.225147 3.437674 5.634088 5.136731 4.643314 3.041239 1.103050 5.531946 3.394329 4.542925 2.220476 6.856996 4.208380 6.274144 8.044757 6.652879 7.869177 3.559913 4.419689 2.447647 5.601816 6.069249 4.678973 5.545818 2.546859 3.044648 0.000000 4.090913 4.262182 9.335641 2.950552 4.387453 2.212529 2.863940 5.541010 4.791233 4.328255 3.451864 1.106401 5.724458 2.972565 4.759728 2.207543 6.889068 2.948900 5.749335 8.125933 7.015944 8.177770 2.849771 4.794812 3.083900 4.912856 5.861361 4.765435 5.038965 2.947687 3.952909 1.782118 0.000000 7.716884 6.689032 5.450223 2.836077 3.429532 4.264112 5.320551 2.938123 4.742515 5.708528 2.167711 4.879922 2.150282 6.544090 1.111234 6.360601 4.380686 5.387332 2.958162 4.819395 3.142217 4.427156 2.628126 3.991004 4.761064 4.744505 5.431326 6.155803 6.608984 2.457684 3.085385 4.877090 4.721000 0.000000 8.366492 7.878530 4.852877 3.514272 3.969613 4.739551 6.065113 3.541151 5.502386 6.367695 2.195980 5.292998 2.161012 7.143662 1.105177 6.757432 4.680659 6.524159 4.185066 4.935103 2.592118 4.068006 3.816952 4.047520 4.865754 5.819286 6.044839 6.522032 7.390392 2.537755 2.502477 4.956107 5.412642 1.775731 0.000000 2.901307 5.064378 10.223068 4.397727 5.240648 2.902737 3.162214 6.757818 5.335921 4.197257 4.917383 2.207461 7.065935 2.154778 6.453906 1.108895 7.662579 4.255003 7.491024 9.059708 8.182396 9.155960 4.951092 5.065060 2.713193 5.923546 6.110898 3.959203 4.810914 4.784360 4.697326 2.436072 3.090651 6.875039 7.008464 0.000000 2.764849 4.473308 11.121337 4.781653 5.863994 3.393510 3.332639 7.309221 5.826030 4.717279 5.446069 2.261915 7.689761 2.190027 6.918946 1.103747 8.398866 3.754181 7.699276 9.801253 8.937230 9.976363 4.947565 6.008456 3.762674 6.108230 6.754565 4.869522 5.142164 5.090554 5.565601 2.817241 2.488969 7.066922 7.547020 1.775378 0.000000 7.387694 6.811081 3.814759 4.078874 2.622262 4.936880 5.303206 2.182926 3.144834 4.332465 4.435698 6.420913 2.900360 6.605617 4.210636 7.175614 1.109149 6.104159 3.495024 2.166358 3.103487 2.820256 4.705556 2.287147 4.630703 3.809389 2.635386 4.222594 5.013128 5.541257 4.287212 6.672235 6.948548 4.877457 4.859870 7.285590 8.232303 0.000000 7.408266 6.165906 4.552277 4.378318 2.896802 5.325422 5.310359 2.194375 2.807727 4.254489 5.112235 6.841944 3.487272 6.749954 4.778844 7.561351 1.105479 5.695951 2.696490 2.172955 3.913291 3.486639 4.626297 3.199319 5.339280 2.975435 2.189980 4.527258 4.650992 6.148443 5.312498 7.321655 7.160978 5.080975 5.626649 7.891149 8.529983 1.779768 0.000000 3.262208 2.124218 9.778706 3.486287 4.406908 2.877938 2.226484 5.541213 4.083463 3.528878 4.689481 2.810227 6.271720 2.587510 5.723878 3.024797 6.719724 1.111432 5.360460 8.064728 7.640165 8.527167 3.003237 5.113833 3.888872 3.807543 5.130744 4.365753 3.786226 4.587045 5.332640 3.862278 2.304843 5.498746 6.646658 4.098130 3.197140 6.947505 6.630809 0.000000 4.099198 2.045603 8.443638 2.837446 3.261259 2.910323 2.222551 4.147077 2.763855 2.825879 4.263799 3.649193 5.139215 3.412713 4.946197 4.180494 5.229468 1.101455 3.776054 6.535735 6.476349 7.174725 2.207125 4.192906 3.867395 2.183603 3.770430 3.867990 3.089897 4.523647 4.996430 4.623020 3.361911 4.686862 6.001265 5.095214 4.688054 5.621079 5.024860 1.789112 0.000000 7.047975 5.272185 5.818552 2.900173 2.859473 4.281481 4.642197 2.228388 3.479072 4.701606 3.459562 5.272190 2.804125 6.097728 2.940615 6.457594 3.534723 4.308132 1.104203 4.222041 3.932863 4.617519 2.262476 3.870183 4.960959 3.010078 4.105285 5.446786 5.311997 4.009148 4.376710 5.740671 5.039140 2.382931 3.937375 7.151936 7.161752 4.362347 3.730549 4.734532 3.311495 0.000000 6.990687 5.017684 5.761012 3.677229 2.889478 4.819933 4.733151 2.210300 2.822220 4.253666 4.597367 6.094306 3.485944 6.256959 4.216651 6.990405 2.779221 4.459473 1.103938 3.603916 4.406316 4.561987 3.299879 3.856592 5.339103 2.173272 3.058414 5.015277 4.608820 5.361751 5.280889 6.715408 6.030759 3.972725 5.234306 7.630949 7.767539 3.715102 2.459817 5.217995 3.478199 1.785434 0.000000 8.381320 6.595401 4.585440 4.192388 3.567732 5.629660 5.969845 2.208547 4.153683 5.635926 4.527081 6.799257 2.736481 7.487996 3.570893 7.950633 2.824360 5.807183 1.104479 2.923511 3.313349 3.490256 3.866794 4.357204 6.077381 3.780883 4.342879 6.243559 6.182326 5.272356 5.224333 7.186801 6.706217 3.237235 4.364299 8.530415 8.748302 3.874403 3.033003 6.387015 4.809041 1.779323 1.783826 0.000000 9.695259 8.659536 2.604496 6.090351 4.731196 7.209349 7.540717 3.562291 5.164444 6.552603 6.255375 8.660932 3.948449 8.941821 5.465871 9.541674 2.201812 8.054282 4.204838 1.104255 3.434578 2.153198 6.449416 4.673772 7.040412 5.445670 4.542773 6.590817 7.061651 7.315303 6.261062 8.892232 9.035480 5.909071 5.918476 9.727615 10.564932 2.493844 2.536425 8.899789 7.349739 5.248662 4.408299 3.908120 0.000000 9.534328 8.086962 2.945988 5.527185 4.399401 6.857668 7.209068 2.910978 4.929543 6.461088 5.704367 8.218840 3.291168 8.707830 4.691249 9.257399 2.194306 7.415575 2.954783 1.109415 3.018150 2.142749 5.603812 4.724357 6.957047 4.904882 4.601002 6.768844 6.981882 6.659492 6.013494 8.504551 8.383526 4.826293 5.231482 9.624597 10.195523 3.094252 2.505597 8.164462 6.546391 3.944832 3.282517 2.337551 1.774101 0.000000 9.681243 9.071142 2.619897 4.893954 4.567727 6.197788 7.319340 3.556682 5.989339 7.140748 3.960355 7.117999 2.147661 8.551968 2.714819 8.437828 3.939152 7.889003 4.391207 3.524451 1.098143 2.186843 5.304941 4.439064 6.097572 6.373347 6.127389 7.170028 8.089936 4.674483 3.938150 6.875444 7.385932 3.367855 2.328589 8.583415 9.358409 4.085754 5.008399 8.273299 7.254194 4.683322 5.391863 4.173877 4.312324 3.939780 0.000000 2.175019 0.996606 10.662656 4.932860 5.185771 4.081634 2.598458 6.444123 4.139089 3.077753 6.379468 4.436040 7.549719 2.529918 7.416378 3.861704 7.165958 2.015023 6.377799 8.641500 8.839056 9.418162 4.743963 5.729352 4.682367 3.914485 4.844085 3.844714 2.582043 6.570183 6.781145 5.523289 4.421300 7.365437 8.420310 4.647416 4.065266 7.255811 6.762436 2.493849 2.874559 6.118058 5.861913 7.437401 9.245925 8.814324 9.646755 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:19,15,11,12,16,20,9,17,10,21,18,13,22,4,5,6,14,8,7,2,3,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:48O1OO1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s1s7;s11s13;s12s14;s8;s2s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6647805 0.1550330 0.1407455 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= 17020 NPrTT= 85618 LenC2= 15263 LenP2D= 49082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.54D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -963.551652370667 -963.708864840455 -0.157212469789 -963.837097539147 -0.128232698692 -961.188493267751 2.648604271396 -963.637764367298 -2.449271099547 -963.947534226090 -0.309769858792 -964.004089696871 -0.056555470781 -964.012280510456 -0.008190813585 -964.012847260945 -0.000566750488 -964.012851472286 -0.000004211341 -964.013568980666 -0.000717508380 -964.013569154797 -0.000000174131 -964.013569869768 -0.000000714971 -964.013571032371 -0.000001162603 -964.013571177836 -0.000000145465 -964.013571186388 -0.000000008552 -964.013571187414 -0.000000001026 -964.013571187685 -0.000000000271 -964.013571187697 -0.000000000012 -964.013571188 19 9.591105359712e+02 -6.096938437648e+03 2.247403255236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449810. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 3.94D+02 1.41D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.89D+02 3.57D+00. 144 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.35D-01 5.03D-02. 144 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.32D-04 6.59D-04. 72 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 9.86D-09 6.16D-06. 5 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 9.29D-13 9.50D-08. 1 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 9.86D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 654 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.612 -2.599 190.992 -7.836 2.202 155.298 436.954 8.378 326.507 -36.160 1.027 298.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6324.400S Sat Sep 2 19:48:54 2017 -18.77589 -18.75947 -18.74206 -10.00200 -9.97784 -9.95864 -9.93641 -9.93576 -9.92903 -9.92210 -9.92183 -9.91917 -9.91878 -9.91751 -9.91524 -9.91126 -9.90674 -9.90613 -9.90504 -9.90367 -9.90309 -9.90078 -0.97074 -0.93382 -0.92918 -0.80898 -0.78893 -0.74075 -0.73433 -0.70857 -0.69023 -0.67002 -0.66011 -0.63033 -0.61520 -0.60812 -0.58322 -0.56435 -0.55676 -0.52525 -0.51919 -0.50267 -0.47910 -0.46002 -0.45200 -0.44173 -0.43748 -0.42924 -0.42779 -0.41408 -0.41281 -0.40806 -0.39989 -0.38754 -0.38254 -0.37602 -0.37408 -0.36791 -0.36590 -0.36039 -0.35475 -0.35297 -0.34569 -0.33660 -0.33357 -0.32780 -0.32424 -0.32152 -0.32047 -0.31484 -0.30796 -0.30179 -0.30099 -0.28939 -0.28762 -0.27921 -0.26805 -0.25926 -0.23233 -0.22284 -0.21011 -0.18914 -0.08918 -0.08421 0.01352 0.04146 0.05189 0.05987 0.07002 0.07122 0.08109 0.08693 0.09245 0.09634 0.09705 0.10834 0.10954 0.11315 0.11628 0.11814 0.12168 0.12695 0.13050 0.13109 0.13625 0.14095 0.14406 0.15508 0.15529 0.16156 0.16292 0.16541 0.16950 0.17252 0.17696 0.18033 0.19121 0.19273 0.19862 0.19972 0.20330 0.20839 0.21154 0.21477 0.21858 0.22554 0.22962 0.23226 0.23452 0.24012 0.25410 0.26123 0.27061 0.27567 0.28283 0.29027 0.29254 0.29901 0.30739 0.31020 0.32479 0.32727 0.33343 0.33823 0.34408 0.34789 0.35197 0.36070 0.36359 0.36971 0.37337 0.37930 0.38364 0.39257 0.40358 0.40972 0.41631 0.42125 0.42650 0.43757 0.44209 0.45289 0.45813 0.46010 0.46981 0.47554 0.48576 0.49177 0.50483 0.50895 0.51157 0.51598 0.52676 0.53682 0.54873 0.55874 0.56271 0.56863 0.57607 0.59042 0.59364 0.60400 0.62716 0.63716 0.64419 0.66458 0.67746 0.68134 0.70795 0.72974 0.74951 0.78176 0.78907 0.80132 0.81832 0.82107 0.83374 0.84103 0.86018 0.86895 0.87923 0.88213 0.89202 0.89757 0.92635 0.93816 0.94515 0.95201 0.96389 0.97166 0.98562 1.00018 1.00603 1.01354 1.02671 1.03121 1.04020 1.06362 1.07849 1.08575 1.09789 1.10160 1.11718 1.11957 1.13078 1.15021 1.15887 1.16604 1.17021 1.18877 1.20496 1.21951 1.22642 1.25034 1.27013 1.28389 1.31399 1.32156 1.33238 1.34946 1.38832 1.43217 1.44565 1.45986 1.48299 1.60456 1.62866 1.70264 1.72014 1.74511 22.36769 22.44350 22.51921 22.55518 22.56828 22.58732 22.59595 22.60224 22.62537 22.64195 22.65067 22.66875 22.67437 22.67964 22.69729 22.72736 22.74248 22.75400 22.78003 41.51106 41.55642 41.56527 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.209778 -0.435571 -0.233772 -0.129257 -0.107860 -0.147041 0.204111 0.232790 -0.539816 -0.496881 -0.477694 -0.543430 0.537539 0.076704 -0.640172 -0.511962 -0.493650 -0.409186 -0.806961 -0.564228 -0.585103 0.179052 0.229758 0.207408 0.222231 0.231050 0.233743 0.212622 0.240642 0.222777 0.218082 0.236639 0.217361 0.223652 0.237273 0.248273 0.254520 0.219244 0.219144 0.207372 0.235294 0.218434 0.231162 0.235824 0.246955 0.232158 0.255781 0.364766 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 O O O C C C C C C C C C C C C C C C C C C C -0.209778 -0.070805 -0.233772 0.100501 0.099548 0.075190 0.204111 0.232790 -0.075023 -0.043616 -0.036835 -0.089430 0.537539 0.076704 -0.179246 -0.009168 -0.055261 0.033479 -0.121541 -0.085116 -0.329322 0.179052 0.00000 -9.55460919e-01 1.13797854e+00 4.94685109e-01 2.66611950e+02 -2.59871768e+00 1.90992276e+02 -7.83567912e+00 2.20181832e+00 1.55298474e+02 -16.2673 -6.9129 -0.0006 0.0005 0.0007 11.8205 33.6242 41.9833 68.7819 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0636 41.8710 68.6760 97.8008 111.6949 135.4011 151.4878 170.3417 181.6243 201.7675 211.4074 224.1724 229.3818 245.9974 265.0288 281.0933 289.5540 311.1211 323.5808 369.5330 384.6754 390.0577 416.7122 430.6202 450.0351 461.7023 476.4103 495.1161 519.0804 528.0353 534.3848 549.3756 572.0748 608.1009 631.5125 649.0413 672.9715 694.1438 740.6813 775.8353 805.2014 814.2694 829.9977 841.0064 859.2422 877.9914 892.0575 914.2873 923.4113 939.1715 949.9616 962.1424 977.9617 985.4865 994.9968 998.9485 1008.2433 1020.5313 1030.6865 1044.1319 1068.9763 1077.6359 1086.6620 1102.0464 1112.3356 1122.0794 1125.2230 1132.8493 1156.2182 1165.3075 1167.5210 1184.1489 1188.5048 1194.0666 1199.9629 1225.6671 1233.5556 1245.0988 1254.2617 1257.4007 1266.8696 1278.9897 1283.9604 1290.5185 1298.6018 1305.1567 1319.6535 1322.8829 1327.3127 1329.7905 1337.3334 1344.1068 1348.1100 1353.8929 1356.4591 1371.0579 1381.6495 1389.6073 1427.7343 1444.5016 1456.2230 1459.0311 1465.0439 1467.0898 1468.3629 1480.8184 1483.1337 1486.0326 1494.8158 1586.0052 1624.5769 1627.3522 2903.9924 2915.4047 2948.0691 2953.7170 2960.6243 2970.8750 2974.8276 2980.1998 2986.8285 2987.1131 2990.7091 2995.1017 3002.1395 3034.4727 3040.8670 3042.9412 3050.3946 3063.3235 3065.6540 3066.0504 3070.7334 3076.7101 3078.0268 3085.5787 3117.2907 3462.3970 6.4991 3.9639 5.2936 4.9110 3.8493 3.8474 4.4132 2.6275 1.9281 2.3600 2.5372 2.7744 2.2452 2.6475 2.6129 3.1190 2.3973 2.5273 2.6473 3.2444 2.4899 3.4413 3.0960 2.7397 3.3679 1.5610 2.5137 3.5849 2.6676 2.5190 2.3691 2.5428 3.4758 3.9767 3.4101 3.8145 3.3105 3.1106 2.7279 2.1458 2.2066 1.8618 2.0618 2.3456 2.1642 1.8987 1.5450 1.9712 1.7758 2.1572 1.8243 2.4000 2.2910 3.5830 2.5938 1.9332 2.0958 2.2405 1.9938 2.3573 2.4011 2.5012 1.6873 2.3926 2.3297 2.2691 1.6858 1.8244 1.5857 1.8883 1.5182 1.7154 1.8178 1.7282 1.5506 1.4561 1.6598 1.4508 1.4226 1.9059 1.4742 2.0073 1.3221 1.4439 1.3508 1.2678 1.4094 1.4638 1.3986 1.3105 1.5524 2.0406 1.4650 1.4137 1.4344 1.4616 1.2011 1.2097 1.0806 1.0786 1.0855 1.0837 1.0849 1.0859 1.0863 1.0554 1.0863 1.0649 1.0763 10.0045 7.7845 11.2309 1.0813 1.0807 1.0689 1.0665 1.0752 1.0690 1.0658 1.0624 1.0628 1.0402 1.0647 1.0591 1.0638 1.0976 1.0969 1.0991 1.0978 1.0955 1.0985 1.0969 1.0928 1.1011 1.0989 1.0990 1.0913 1.0662 0.0042 0.0041 0.0147 0.0277 0.0283 0.0416 0.0597 0.0449 0.0375 0.0566 0.0668 0.0821 0.0696 0.0944 0.1081 0.1452 0.1184 0.1441 0.1633 0.2610 0.2171 0.3085 0.3168 0.2993 0.4019 0.1961 0.3361 0.5178 0.4235 0.4138 0.3986 0.4522 0.6702 0.8664 0.8013 0.9468 0.8834 0.8831 0.8817 0.7610 0.8429 0.7273 0.8368 0.9774 0.9414 0.8623 0.7244 0.9708 0.8922 1.1210 0.9699 1.3090 1.2910 2.0502 1.5130 1.1366 1.2553 1.3748 1.2479 1.5142 1.6166 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