Gaussian 09 GINC-KIMIK2028 CBGUSER 000238823 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:15,19,13,16,11,22,9,20,21,17,18,7,12,10,8,14,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3/rA:50OOOCCC3CCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s6;s2s5;s7;s3s5;s9;s6;s11;s12;s13;s3;s14;s14;s16;s17;s18;s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15769.inp" -scrdir="/scratch/" chk=000238823.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238823 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 4 5 4 8 10 16 6 23 8 10 24 7 12 9 25 26 27 28 11 29 30 31 32 13 33 34 14 35 15 36 37 17 18 38 39 40 19 41 42 20 43 21 44 45 46 47 22 48 22 49 50 1.4441 1.4474 1.4344 1.4512 1.442 1.4535 1.5202 1.1101 1.5388 1.5356 1.1107 1.4996 1.3419 1.5363 1.1156 1.1107 1.102 1.1024 1.533 1.1119 1.1065 1.1106 1.1035 1.5354 1.1068 1.107 1.4731 1.0957 1.5271 1.1076 1.1079 1.404 1.4051 1.0957 1.0958 1.0958 1.518 1.1036 1.104 1.3972 1.0891 1.3967 1.0884 1.0949 1.0988 1.0985 1.3984 1.0888 1.399 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 1 1 1 2 2 6 1 1 1 8 8 10 4 4 7 6 6 6 9 9 25 2 2 2 5 5 27 7 7 7 11 11 29 3 3 3 5 5 31 9 9 9 13 13 33 6 6 14 11 11 11 15 15 36 12 12 17 13 13 13 38 38 39 3 3 3 19 19 41 14 14 20 14 14 21 16 16 16 45 45 46 17 17 22 18 18 22 20 20 21 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 5 8 16 2 6 23 6 23 23 8 10 24 10 24 24 7 12 12 9 25 26 25 26 26 5 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 13 33 34 33 34 34 14 35 35 15 36 37 36 37 37 17 18 18 38 39 40 39 40 40 19 41 42 41 42 42 20 43 43 21 44 44 45 46 47 46 47 47 22 48 48 22 49 49 21 50 50 109.5379 109.8738 113.574 105.9028 110.2514 106.1364 113.8057 106.0206 114.1109 104.6684 107.6969 104.6548 113.8973 113.7128 111.3516 118.4087 117.4474 124.1307 111.6865 109.2351 110.5172 110.1272 109.7333 105.3502 105.5048 104.8938 107.2514 113.8203 114.2109 110.3772 111.3998 109.3061 109.7708 110.312 110.2035 105.6873 103.5954 109.3992 111.0453 112.0955 110.9894 109.5965 111.3196 110.0319 110.0839 109.7057 109.7733 105.7775 125.5072 121.0958 113.3887 111.7397 109.8682 109.8102 109.7317 109.7449 105.7722 120.8824 119.3903 119.7119 111.1559 111.6097 111.6215 107.4046 107.4235 107.3977 103.7152 108.849 108.8026 112.5897 112.5663 110.0266 119.9833 119.7694 120.2473 119.9634 119.9026 120.1335 111.5388 111.0331 111.1309 108.2169 108.2528 106.4715 120.2365 119.8014 119.9621 120.2419 119.8303 119.9277 119.8619 120.0813 120.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 8 8 8 4 4 4 16 16 16 10 10 10 1 1 2 2 23 23 1 1 1 10 10 10 24 24 24 1 1 1 8 8 8 24 24 24 4 4 4 12 12 12 4 4 7 7 6 6 6 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 6 6 35 35 11 11 11 36 36 36 37 37 37 12 12 18 18 12 12 17 17 3 3 3 41 41 41 42 42 42 14 14 43 43 14 14 44 44 17 17 48 48 18 18 49 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 4 4 4 5 5 5 4 4 4 8 8 8 10 10 10 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 6 23 8 10 24 1 6 23 5 27 28 5 31 32 19 41 42 7 12 7 12 7 12 2 27 28 2 27 28 2 27 28 3 31 32 3 31 32 3 31 32 9 25 26 9 25 26 14 35 14 35 11 29 30 11 29 30 11 29 30 13 33 34 13 33 34 13 33 34 15 36 37 15 36 37 15 36 37 17 18 17 18 38 39 40 38 39 40 38 39 40 20 43 20 43 21 44 21 44 45 46 47 45 46 47 45 46 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 50 -22.2317 101.3049 -134.6377 17.1398 -104.3986 137.016 18.3177 -102.9528 130.8045 -7.8138 -128.3096 114.3119 169.0219 -71.2786 49.8183 179.5356 59.4611 -60.4393 -94.874 83.8585 23.9415 -157.326 145.8068 -35.4607 -5.6362 108.8229 -123.1643 111.7294 -133.8115 -5.7987 -119.2522 -4.7931 123.2197 -172.0146 70.1464 -52.7727 72.3841 -45.4549 -168.374 -57.8181 -175.6571 61.4239 -73.5829 48.4882 163.9517 107.776 -130.153 -14.6895 -179.271 -0.3875 -0.6179 178.2656 -178.471 59.3655 -56.1252 59.9723 -62.1912 -177.6818 -55.5579 -177.7214 66.7879 -179.2899 -57.449 58.7479 -57.7091 64.1317 -179.6713 58.614 -179.5452 -63.3482 179.9682 -57.9881 57.948 57.9382 179.9819 -64.082 -57.8898 64.1539 -179.91 -62.372 119.0577 118.6697 -59.9007 179.9302 -60.1837 60.0122 57.8081 177.6941 -62.11 -58.0121 61.8739 -177.9302 -178.6271 1.324 -0.0614 179.8898 178.9128 -1.356 0.3255 -179.9433 179.4571 58.6703 -59.6429 -63.044 176.1692 57.856 62.0249 -58.7618 -177.0751 -0.1711 179.8411 179.878 -0.1098 -0.3587 179.771 179.9108 0.0404 0.1395 -179.9462 -179.8727 0.0416 0.1262 -179.7881 179.9965 0.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15299 LenP2D= 46775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.36D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00133879 0.00000035 0.00000013 0.00000000 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 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 2.78416 2.80168 2.82130 2.80873 2.77013 2.78124 2.85968 2.10070 2.92189 2.88187 2.09621 2.86488 2.59199 2.94215 2.09156 2.09201 2.08188 2.09067 2.91897 2.08975 2.09493 2.10181 2.09910 2.92142 2.09854 2.10014 2.79004 2.08360 2.91779 2.09599 2.09549 2.69718 2.69911 2.08938 2.09114 2.09134 2.88694 2.10298 2.10294 2.66568 2.06230 2.66227 2.07381 2.08843 2.08542 2.08555 2.67243 2.07125 2.67294 2.07075 2.07040 1.83403 1.88419 1.96151 1.83994 1.92466 1.91427 1.94673 1.87884 1.95534 1.79793 1.87739 1.91680 2.00657 1.93252 1.92648 2.01702 2.03278 2.23337 1.98225 1.88744 1.92699 1.89031 1.91432 1.85781 1.82501 1.89823 1.90419 1.97158 1.94375 1.91762 1.96050 1.88773 1.91954 1.92484 1.91351 1.85462 1.85076 1.93908 1.93548 1.91720 1.92640 1.89497 1.97296 1.90866 1.91499 1.90630 1.90529 1.85168 2.30396 2.01304 1.96562 1.97155 1.90491 1.90353 1.91298 1.91366 1.85344 2.19442 2.04025 2.04847 1.94696 1.93677 1.93767 1.88125 1.88118 1.87717 1.87667 1.91356 1.91139 1.93915 1.93929 1.88383 2.11040 2.10056 2.07199 2.12456 2.07341 2.08519 1.92740 1.92793 1.92870 1.89459 1.89449 1.88974 2.10757 2.08469 2.09089 2.09433 2.09225 2.09660 2.08090 2.10109 2.10117 0.57643 2.67997 -1.44184 -0.65875 -2.78532 1.40068 -0.25689 -2.34590 1.78556 -0.14632 -2.25692 1.93472 3.11856 -1.08219 1.02702 3.13770 1.02751 -1.03638 -1.07398 2.06141 0.96421 -2.18359 3.07179 -0.07601 0.49026 2.55147 -1.56388 2.52706 -1.69492 0.47292 -1.55810 0.50310 2.67094 3.10709 1.01034 -1.07864 1.11607 -0.98068 -3.06965 -1.08506 3.10138 1.01240 -1.64245 0.45612 2.48225 1.50618 -2.67843 -0.65230 -3.10703 -0.00521 0.02747 3.12928 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0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00015 0.00006 0.00005 0.00004 0.00003 -0.00003 -0.00041 0.00014 0.00028 0.00004 0.00000 -0.00005 -0.00003 0.00003 0.00001 -0.00037 0.00026 0.00011 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00011 0.00013 -0.00009 0.00003 0.00006 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00005 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00014 0.00012 0.00009 0.00015 0.00010 0.00003 0.00012 -0.00008 0.00006 -0.00004 -0.00010 0.00001 0.00002 0.00004 0.00004 0.00006 0.00005 0.00002 -0.00011 -0.00008 0.00001 0.00004 -0.00018 -0.00015 -0.00005 -0.00008 -0.00007 0.00006 0.00004 0.00004 0.00012 0.00009 0.00010 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00004 -0.00007 0.00002 -0.00008 -0.00011 -0.00001 0.00013 0.00016 0.00017 0.00020 0.00005 0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 0.00003 0.00006 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00006 0.00008 0.00003 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 2.78447 2.80187 2.82136 2.80874 2.77024 2.78131 2.85973 2.10063 2.92193 2.88191 2.09617 2.86496 2.59200 2.94212 2.09149 2.09203 2.08189 2.09066 2.91888 2.08981 2.09494 2.10177 2.09909 2.92149 2.09855 2.10011 2.79000 2.08362 2.91780 2.09599 2.09550 2.69708 2.69912 2.08939 2.09115 2.09135 2.88698 2.10299 2.10294 2.66572 2.06241 2.66228 2.07381 2.08847 2.08540 2.08556 2.67244 2.07126 2.67300 2.07076 2.07041 1.83409 1.88421 1.96163 1.83990 1.92475 1.91433 1.94693 1.87864 1.95523 1.79786 1.87751 1.91670 2.00659 1.93250 1.92653 2.01762 2.03255 2.23300 1.98226 1.88751 1.92696 1.89024 1.91429 1.85787 1.82515 1.89812 1.90414 1.97161 1.94375 1.91760 1.96051 1.88776 1.91951 1.92482 1.91350 1.85466 1.85072 1.93910 1.93545 1.91723 1.92642 1.89497 1.97281 1.90872 1.91504 1.90634 1.90532 1.85166 2.30355 2.01317 1.96589 1.97159 1.90491 1.90348 1.91295 1.91370 1.85345 2.19405 2.04051 2.04858 1.94694 1.93674 1.93769 1.88128 1.88118 1.87717 1.87668 1.91360 1.91139 1.93913 1.93925 1.88383 2.11038 2.10044 2.07212 2.12447 2.07344 2.08525 1.92741 1.92792 1.92872 1.89458 1.89447 1.88975 2.10753 2.08468 2.09094 2.09435 2.09223 2.09660 2.08092 2.10109 2.10114 0.57628 2.68009 -1.44175 -0.65861 -2.78522 1.40072 -0.25677 -2.34597 1.78562 -0.14637 -2.25703 1.93472 3.11858 -1.08215 1.02706 3.13776 1.02757 -1.03636 -1.07409 2.06133 0.96422 -2.18354 3.07161 -0.07615 0.49021 2.55139 -1.56395 2.52712 -1.69488 0.47296 -1.55799 0.50319 2.67103 3.10712 1.01035 -1.07866 1.11610 -0.98066 -3.06967 -1.08505 3.10137 1.01236 -1.64250 0.45605 2.48227 1.50611 -2.67854 -0.65231 -3.10690 -0.00505 0.02763 3.12948 -3.13512 1.01967 -0.99880 1.05107 -1.07732 -3.09580 -0.96981 -3.09820 1.16651 -3.13121 -1.00338 1.02089 -1.02404 1.10378 3.12806 1.01226 3.14009 -1.11882 3.13725 -1.01322 1.00461 1.00809 3.14081 -1.12455 -1.00941 1.12330 3.14113 -0.22124 2.93094 2.95927 -0.17173 3.13969 -1.04549 1.04116 1.01149 3.10949 -1.08704 -1.01659 1.08141 -3.11512 3.13622 -0.02920 -0.01600 3.10176 -3.13430 0.00033 0.01697 -3.13158 3.13590 1.03991 -1.05090 -1.05322 3.13397 1.04316 1.04446 -1.05153 3.14084 0.00481 3.13788 -3.11333 0.01973 -0.00657 3.13785 -3.14115 0.00327 0.00612 3.13932 -3.12691 0.00629 -0.00525 -3.13845 3.13350 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000041 0.006499 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.174389e-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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 4 5 4 8 10 16 6 23 8 10 24 7 12 9 25 26 27 28 11 29 30 31 32 13 33 34 14 35 15 36 37 17 18 38 39 40 19 41 42 20 43 21 44 45 46 47 22 48 22 49 50 1.4733 1.4826 1.493 1.4863 1.4659 1.4718 1.5133 1.1116 1.5462 1.525 1.1093 1.516 1.3716 1.5569 1.1068 1.107 1.1017 1.1063 1.5447 1.1059 1.1086 1.1122 1.1108 1.5459 1.1105 1.1113 1.4764 1.1026 1.544 1.1091 1.1089 1.4273 1.4283 1.1057 1.1066 1.1067 1.5277 1.1129 1.1128 1.4106 1.0913 1.4088 1.0974 1.1051 1.1036 1.1036 1.4142 1.0961 1.4145 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 1 1 1 2 2 6 1 1 1 8 8 10 4 4 7 6 6 6 9 9 25 2 2 2 5 5 27 7 7 7 11 11 29 3 3 3 5 5 31 9 9 9 13 13 33 6 6 14 11 11 11 15 15 36 12 12 17 13 13 13 38 38 39 3 3 3 19 19 41 14 14 20 14 14 21 16 16 16 45 45 46 17 17 22 18 18 22 20 20 21 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 5 8 16 2 6 23 6 23 23 8 10 24 10 24 24 7 12 12 9 25 26 25 26 26 5 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 13 33 34 33 34 34 14 35 35 15 36 37 36 37 37 17 18 18 38 39 40 39 40 40 19 41 42 41 42 42 20 43 43 21 44 44 45 46 47 46 47 47 22 48 48 22 49 49 21 50 50 105.082 107.956 112.3861 105.421 110.2747 109.6799 111.5393 107.6498 112.0325 103.0139 107.5665 109.8248 114.9681 110.7254 110.3795 115.5668 116.4695 127.9626 113.5747 108.1424 110.4081 108.3066 109.6823 106.4445 104.5655 108.7604 109.1022 112.9631 111.3685 109.8713 112.3286 108.159 109.9813 110.2851 109.6361 106.2619 106.0406 111.1011 110.8951 109.8474 110.3746 108.5738 113.042 109.3584 109.721 109.223 109.1651 106.0937 132.007 115.3385 112.6216 112.9616 109.1433 109.0641 109.6055 109.6449 106.1941 125.7308 116.8979 117.3686 111.5527 110.9687 111.0203 107.7879 107.7836 107.5538 107.525 109.6391 109.5144 111.105 111.1133 107.9354 120.9168 120.353 118.7164 121.7285 118.7979 119.4724 110.4322 110.462 110.5063 108.5517 108.5464 108.2744 120.7549 119.4441 119.7991 119.9965 119.877 120.1263 119.2269 120.3834 120.3879 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 5 5 5 4 4 4 8 8 8 4 4 4 16 16 16 10 10 10 1 1 2 2 23 23 1 1 1 10 10 10 24 24 24 1 1 1 8 8 8 24 24 24 4 4 4 12 12 12 4 4 7 7 6 6 6 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 6 6 35 35 11 11 11 36 36 36 37 37 37 12 12 18 18 12 12 17 17 3 3 3 41 41 41 42 42 42 14 14 43 43 14 14 44 44 17 17 48 48 18 18 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 4 4 4 5 5 5 4 4 4 8 8 8 10 10 10 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 6 23 8 10 24 1 6 23 5 27 28 5 31 32 19 41 42 7 12 7 12 7 12 2 27 28 2 27 28 2 27 28 3 31 32 3 31 32 3 31 32 9 25 26 9 25 26 14 35 14 35 11 29 30 11 29 30 11 29 30 13 33 34 13 33 34 13 33 34 15 36 37 15 36 37 15 36 37 17 18 17 18 38 39 40 38 39 40 38 39 40 20 43 20 43 21 44 21 44 45 46 47 45 46 47 45 46 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 33.0268 153.5511 -82.6114 -37.7438 -159.5872 80.2532 -14.7187 -134.4099 102.3052 -8.3837 -129.3121 110.8511 178.6802 -62.0048 58.8438 179.7771 58.8723 -59.3804 -61.5345 118.1101 55.2452 -125.1102 176.0004 -4.355 28.0899 146.1883 -89.6039 144.7901 -97.1115 27.0963 -89.2728 28.8256 153.0334 178.023 57.8882 -61.8013 63.9462 -56.1886 -175.878 -62.1693 177.6959 58.0065 -94.1057 26.1338 142.2223 86.2979 -153.4626 -37.3741 -178.0196 -0.2986 1.5737 179.2948 -179.6321 58.42 -57.2279 60.2213 -61.7266 -177.3745 -55.5656 -177.5135 66.8386 -179.4045 -57.4889 58.4919 -58.674 63.2416 179.2224 57.9962 179.9118 -64.1074 179.7496 -58.0542 57.56 57.758 179.9542 -64.4317 -57.8359 64.3602 179.9744 -12.6793 167.9264 169.5521 -9.8422 179.8906 -59.9026 59.654 57.9538 178.1607 -62.2827 -58.2459 61.961 -178.4825 179.6923 -1.6757 -0.916 177.716 -179.5812 0.0189 0.9725 -179.4274 179.6752 59.5832 -60.2107 -60.3463 179.5617 59.7678 59.8441 -60.2479 179.9582 0.2754 179.7862 -178.3786 1.1323 -0.3777 179.7854 -179.9751 0.1879 0.3499 179.8702 -179.1592 0.3611 -0.2995 -179.8198 179.537 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:15,19,13,16,11,22,9,20,21,17,18,7,12,10,8,14,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3/rA:50OOOCCC3CCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s6;s2s5;s7;s3s5;s9;s6;s11;s12;s13;s3;s14;s14;s16;s17;s18;s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297416 0.000000 3.612628 4.242864 0.000000 1.444120 1.434387 4.449592 0.000000 1.447384 2.380752 2.340661 2.361876 0.000000 2.432309 2.475602 4.840420 1.520160 3.268213 0.000000 3.369101 2.865036 4.566055 2.593971 3.643932 1.499576 0.000000 2.364523 1.451208 2.998389 2.361937 1.538842 3.332603 3.413970 0.000000 4.350534 2.966207 5.457264 3.245548 4.503482 2.512252 1.536259 3.737395 0.000000 2.409229 3.446321 1.442032 3.275519 1.535634 3.545618 3.506527 2.576971 4.630896 0.000000 5.566925 4.180140 5.811552 4.638794 5.433655 3.869912 2.535493 4.598916 1.532982 5.263601 0.000000 3.141711 3.661948 5.860632 2.447849 4.269454 1.341867 2.511453 4.574026 3.491858 4.466804 4.804150 0.000000 6.701521 4.940409 6.999475 5.629871 6.544934 5.045705 3.900604 5.456156 2.533550 6.571182 1.535374 5.951497 0.000000 4.486436 4.951274 6.750693 3.859094 5.497697 2.503387 3.039179 5.807539 3.963456 5.384414 4.991825 1.473134 6.155815 0.000000 7.961352 6.281719 7.710747 7.004904 7.648602 6.366501 5.070436 6.584085 3.894810 7.476629 2.534996 7.260632 1.527079 7.316512 0.000000 4.796825 5.567010 1.453545 5.656176 3.686728 5.780067 5.329134 4.395442 6.313182 2.422563 6.429986 6.679810 7.687072 7.341154 8.190650 0.000000 5.509111 5.450534 7.573275 4.618828 6.402893 3.203738 3.307440 6.424024 3.745365 6.298736 4.565742 2.502909 5.519888 1.404002 6.611084 8.153598 0.000000 5.078366 6.010103 7.127402 4.801882 6.089806 3.556243 4.066966 6.682973 5.197574 5.757897 6.091912 2.485185 7.355601 1.405119 8.405693 7.515536 2.429232 0.000000 5.936891 6.429733 2.337365 6.767542 4.645473 7.044398 6.518339 5.097802 7.292679 3.678644 7.252702 8.045546 8.339112 8.763912 8.687463 1.517963 9.509639 9.006577 0.000000 6.788166 6.808576 8.613229 5.983814 7.645664 4.532929 4.457092 7.718131 4.855501 7.373206 5.376370 3.780575 6.260704 2.425735 7.138776 9.027378 1.397228 2.798715 10.400823 0.000000 6.443194 7.261188 8.221661 6.124594 7.384003 4.786185 5.041771 7.931919 6.040741 6.915234 6.713690 3.768478 7.918958 2.425986 8.818409 8.453322 2.798589 1.396681 9.940271 2.420925 0.000000 7.190056 7.608595 8.907129 6.627479 8.077945 5.185590 5.207497 8.391719 5.900304 7.646318 6.404398 4.275960 7.436941 2.803086 8.244588 9.165594 2.423973 2.424061 10.601466 1.398409 1.398983 0.000000 2.051567 2.041745 5.413094 1.110110 3.169326 2.218551 3.492530 3.145712 3.940179 4.257986 5.424619 2.682986 6.255266 4.135069 7.706828 6.658794 4.876903 5.090822 7.742437 6.256833 6.424207 6.922724 0.000000 2.035187 3.164280 2.585343 3.168063 1.110693 4.250667 4.746790 2.230778 5.572704 2.198592 6.501418 5.131771 7.554222 6.406551 8.642823 3.899720 7.391658 6.903252 4.660663 8.639326 8.224656 9.010159 3.729474 0.000000 3.153519 2.824760 3.521077 2.782114 3.008383 2.143696 1.115559 2.863101 2.187239 2.608809 2.790311 3.273578 4.209581 3.894304 5.211823 4.253926 4.322644 4.705777 5.408450 5.393039 5.700319 6.000253 3.848082 4.108735 0.000000 4.152793 3.962907 5.123409 3.516586 4.487564 2.156368 1.110702 4.446599 2.178533 4.055591 2.747049 2.656956 4.185313 2.610953 5.173223 5.633213 2.745365 3.473716 6.900007 3.667994 4.235519 4.320126 4.348008 5.576192 1.770348 0.000000 3.067932 2.035305 3.548757 3.110073 2.225345 4.286212 4.448092 1.101988 4.568215 3.426126 5.386292 5.482177 6.030645 6.783138 7.133940 4.979891 7.379555 7.685277 5.425926 8.703810 8.961530 9.418779 3.624554 2.432059 3.939528 5.508086 0.000000 3.173205 2.066431 2.808739 3.038270 2.230393 3.590842 3.186142 1.102384 3.361539 2.645961 3.887158 4.912463 4.751082 5.960461 5.726710 4.044992 6.425209 6.853212 4.662678 7.636615 7.995975 8.346559 3.954588 3.017803 2.456151 4.148182 1.809868 0.000000 4.079563 2.218024 5.261808 2.927583 4.113039 2.755802 2.173916 3.058346 1.111903 4.550961 2.183976 3.899770 2.770555 4.681623 4.194233 6.303863 4.609665 5.938897 7.153268 5.816297 6.911951 6.863147 3.546185 5.095971 2.531107 3.095159 3.716001 2.772787 0.000000 4.865351 3.524373 6.453980 3.594166 5.277448 2.735536 2.175896 4.560424 1.106530 5.510944 2.178552 3.363544 2.773893 3.663319 4.195419 7.324321 3.164056 5.006520 8.359342 4.264921 5.759745 5.456747 4.031480 6.321284 3.102485 2.557933 5.332167 4.343908 1.768072 0.000000 2.779307 3.360862 2.092041 3.199984 2.207825 3.034570 2.624461 2.765296 3.795893 1.110557 4.303578 4.009536 5.692040 4.742189 6.555441 2.774710 5.505739 5.198400 4.076390 6.522785 6.262786 6.857327 4.283582 3.132217 1.643814 3.065432 3.783634 2.522593 3.915663 4.703184 0.000000 2.620115 4.229992 2.107151 3.725331 2.188584 3.885100 4.061217 3.522062 5.372427 1.103512 6.066249 4.516774 7.449970 5.338609 8.361349 2.630514 6.416912 5.450934 4.016552 7.410459 6.591512 7.488880 4.594616 2.562350 3.304985 4.422198 4.324601 3.725761 5.406504 6.152512 1.809180 0.000000 5.460511 4.178557 5.047623 4.766592 5.053295 4.169094 2.764163 4.234174 2.176549 4.727322 1.106780 5.245910 2.174470 5.545796 2.765896 5.578360 5.331435 6.525692 6.283468 6.151581 7.204302 7.041269 5.682116 6.078119 2.555442 3.053484 5.006869 3.339726 2.550214 3.095596 3.792172 5.599737 0.000000 6.074288 4.996042 6.288410 5.204884 6.043577 4.161200 2.775385 5.421270 2.177366 5.665829 1.106984 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6.285593 4.672597 5.598749 5.406151 6.846593 7.437326 7.554317 6.267479 11.671430 12.186870 2.473838 5.002743 14.068599 13.649935 13.198540 0.000000 7.847173 8.124804 11.521687 7.028821 9.183224 5.963854 6.731135 9.404601 7.296873 10.243829 8.343126 4.648811 9.189672 3.465349 10.368120 12.680062 3.922025 2.173370 13.936280 3.436493 1.095794 2.181128 6.769202 9.324793 7.676625 6.323779 10.097455 9.913351 7.909963 6.592610 10.259984 10.198158 9.109850 7.985226 4.629499 8.640275 9.687309 11.045693 11.026851 10.111766 12.750275 12.679746 5.012722 2.494610 14.835636 13.989356 14.057572 4.344860 0.000000 8.641197 8.783553 12.282617 7.856008 10.034805 6.481902 6.702928 10.072833 6.987581 10.952541 7.631911 5.435724 8.308766 3.962737 9.228085 13.347007 3.447979 3.439919 14.661110 2.183484 2.183775 1.095608 7.932507 10.431330 7.704117 6.047322 10.881723 10.328544 7.823221 6.194099 10.712999 11.012989 8.504927 7.028645 5.893747 7.650815 9.023933 9.842127 9.991578 8.761269 13.209293 13.436407 4.333346 4.342859 15.505567 14.893369 14.694259 2.513042 2.518661 0.000000 0.3327686 0.1150224 0.0906487 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= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 14432 LenP2D= 43629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.81D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 259 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -964.717504872187 -964.857587254238 -0.140082382051 -965.123560451217 -0.265973196979 -965.129725644937 -0.006165193719 -965.135859979954 -0.006134335017 -965.136081581073 -0.000221601119 -965.136098996604 -0.000017415531 -965.136104293529 -0.000005296925 -965.135868289650 0.000236003879 -965.135869123473 -0.000000833823 -965.135868845245 0.000000278228 -965.135869399861 -0.000000554616 -965.135869409198 -0.000000009337 -965.135869409956 -0.000000000758 -965.135869410052 -0.000000000096 -965.135869410082 -0.000000000030 -965.135869410 16 9.612379764152e+02 -5.903235070930e+03 2.149628374971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35024129e-01 -5.90825746e-02 9.25466435e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 1 0.002320685 -0.024302167 -0.009106465 0.008416113 0.012736292 -0.012774954 -0.006720340 0.003072935 -0.004197127 0.013176237 -0.003530474 -0.009291898 -0.003885300 -0.008887526 0.008682109 -0.008165594 0.006135997 -0.007359377 -0.001060509 -0.001349039 0.006375358 -0.010007476 0.011586828 -0.003963930 -0.005062611 0.005466321 -0.001055438 -0.008479880 0.004013129 -0.005222213 0.002557582 0.001314883 -0.004141320 0.013319668 -0.012596503 -0.003316847 -0.000332856 0.000711129 0.000011260 -0.007801317 -0.000902288 -0.004374584 0.000946677 0.005928145 -0.000874579 -0.005801449 0.006077778 -0.006254003 0.000274279 0.006307608 -0.000890595 0.000010200 -0.005221603 -0.000718109 -0.005659366 0.001018509 0.005909393 0.006889494 0.008259183 0.001334181 0.001084750 -0.009251435 0.005740294 0.008173830 -0.000598690 0.006632486 0.006103591 -0.001418365 0.005415593 -0.000965185 0.006418620 0.007646683 0.007143330 0.006480218 -0.003364823 -0.000712483 0.000282429 -0.003214909 -0.005917275 -0.000478685 0.004399314 -0.006900271 -0.001732659 0.004111783 0.003258934 -0.000523032 0.004490388 0.002024911 -0.000096505 0.001326307 -0.000653295 -0.005144310 -0.001275619 0.002181852 -0.004445930 -0.001156714 -0.002623423 0.000221500 -0.000153231 0.002131269 -0.000123139 0.001174103 -0.004678599 -0.000716139 -0.004843077 0.001095606 -0.001011236 0.000130769 -0.001008616 -0.000797201 -0.000198018 0.001201966 0.006753924 -0.001752358 -0.006519430 -0.000536580 0.002368777 0.004669985 -0.001918049 0.004768356 0.001927788 0.000083385 0.006798282 -0.000197063 -0.004256779 0.004494239 -0.000364606 0.002655491 -0.002927190 -0.003692312 -0.003485882 -0.000990614 -0.002465756 -0.000923066 0.006616934 -0.000662404 -0.003778730 -0.002097005 0.002931384 0.003421015 0.000225646 0.003385627 0.003681913 0.000479771 0.000742205 -0.004123028 0.002935243 0.004369452 -0.000478191 0.003447733 0.024302167 0.005360043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.162031289203 -965.162031677780 -0.000000388577 -965.162494003833 -0.000462326053 -965.162494214584 -0.000000210750 -965.162494255935 -0.000000041351 -965.162494347888 -0.000000091954 -965.162494351376 -0.000000003487 -965.162494351518 -0.000000000142 -965.162494351587 -0.000000000070 -965.162494352 9 9.601828005295e+02 -5.729746690241e+03 2.063580064426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 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 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 -18.775502 -18.767822 -18.763206 -9.993424 -9.959483 -9.950133 -9.948542 -9.944386 -9.918022 -9.910263 -9.906290 -9.905863 -9.905648 -9.905061 -9.904633 -9.903495 -9.890294 -9.888468 -9.883512 -9.882135 -9.879884 -9.875939 -0.981821 -0.936939 -0.892897 -0.778593 -0.747831 -0.718633 -0.709536 -0.687655 -0.676509 -0.672237 -0.653857 -0.616554 -0.605422 -0.580384 -0.552813 -0.546798 -0.541293 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13246 0.85924 0.94897 0.93692 0.94106 1.32104 1.13072 0.18688 0.46409 0.36200 1.13245 0.85928 0.94977 0.91714 0.98337 1.15374 1.25452 0.24168 0.35820 0.42338 1.13240 0.85939 0.94354 0.92047 0.95880 1.33980 1.10937 0.17905 0.46497 0.37555 1.17464 0.81377 0.76375 0.63970 0.85169 0.81852 0.79363 0.06646 0.15995 0.14997 1.17445 0.81396 0.74920 0.54894 0.74367 0.91374 0.89223 0.00257 0.12326 0.07647 1.17441 0.81386 0.75593 0.37142 0.89331 0.86027 0.81252 -0.14320 -0.10417 -0.01981 1.17424 0.81409 0.71915 0.70804 0.93910 0.85643 0.88475 0.24183 0.08229 0.15569 1.17444 0.81414 0.75134 0.59293 0.72886 0.92062 0.93304 0.07257 0.12317 0.19368 1.17431 0.81417 0.72360 0.63808 0.92663 0.83872 0.88669 0.22209 0.04482 0.14162 1.17441 0.81411 0.74617 0.62253 0.74124 0.95347 0.89499 0.03015 0.22331 0.12326 1.17432 0.81424 0.72509 0.60999 0.90998 0.86119 0.87788 0.19196 0.03833 0.13693 1.17439 0.81384 0.74707 0.64987 0.90903 0.87224 0.82791 0.06208 0.21302 0.23846 1.17431 0.81428 0.72428 0.60891 0.91603 0.85272 0.88052 0.19935 0.05360 0.13637 1.17439 0.81389 0.75738 0.43210 0.90369 0.88831 0.80061 -0.10182 -0.20170 0.08997 1.17427 0.81436 0.72507 0.68376 0.91520 0.88908 0.89389 0.23353 0.17835 0.18968 1.17444 0.81425 0.74816 0.58781 0.80847 0.95073 0.81518 0.02530 0.17225 0.09951 1.17438 0.81394 0.75253 0.56546 0.91847 0.90391 0.79000 0.05438 0.17449 0.21367 1.17440 0.81401 0.75330 0.55232 0.91867 0.88941 0.79775 0.09031 0.17298 0.23946 1.17423 0.81435 0.72687 0.67958 0.87467 0.93018 0.91191 0.14177 0.23081 0.19241 1.17441 0.81409 0.75366 0.53339 0.91456 0.89615 0.79498 0.03520 0.11791 0.22932 1.17441 0.81412 0.75319 0.54004 0.91563 0.89749 0.79358 0.04508 0.12620 0.18932 1.17442 0.81415 0.75525 0.53621 0.93082 0.87936 0.79056 0.14927 0.02483 0.18777 0.51803 0.27056 0.51579 0.25491 0.51178 0.26071 0.51374 0.26295 0.51440 0.25606 0.51508 0.27872 0.51080 0.24325 0.51542 0.27490 0.51203 0.28899 0.51355 0.27172 0.51378 0.29668 0.51360 0.30464 0.51594 0.28020 0.51415 0.28893 0.51399 0.28545 0.51139 0.27262 0.51105 0.27975 0.51098 0.28003 0.51521 0.29604 0.51504 0.29395 0.51938 0.23777 0.51649 0.25796 0.50808 0.28685 0.50867 0.26191 0.50876 0.26314 0.51638 0.25891 0.51635 0.25724 0.51595 0.25493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H -0.283387 -0.273532 -0.283333 -0.232088 -0.038480 0.585459 -0.575617 -0.304791 -0.410725 -0.323637 -0.339898 -0.507927 -0.360359 0.443190 -0.697204 -0.196096 -0.361226 -0.402612 -0.676778 -0.263682 -0.249056 -0.242652 0.211409 0.229294 0.227511 0.223313 0.229545 0.206209 0.245942 0.209685 0.198977 0.214732 0.189544 0.181761 0.203859 0.196917 0.200557 0.215991 0.209198 0.208987 0.188754 0.191010 0.242858 0.225550 0.205061 0.229425 0.228102 0.224714 0.226410 0.229118 0.00000 -6.34481719e-01 -8.85878133e-02 5.93066554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6127 -0.2252 1.5074 2.2190 -111.0024 -130.1390 -135.8158 -0.8121 -6.2905 6.3919 14.6500 -4.4866 -10.1634 -0.8121 -6.2905 6.3919 -39.4882 -56.0519 -30.1789 8.7146 -33.4238 50.3566 -30.0084 -17.0509 -34.9456 16.6077 -10107.8053 -3891.4668 -767.3135 -40.0451 77.1920 1.6772 -270.6135 284.4612 -287.2950 -2424.7641 -1974.4120 -771.8997 -60.4130 43.5689 50.2409 0 -965.1624944 9.952E-9 5.574E-5 10.8918849,-3.3356428,-7.5562422,-0.6037706,-4.6768155,4.7522309 C01 [X(C19H28O3)] -0.6344817 -0.0885878 0.5930666 @ 0.000219554 -0.000067034 -0.000030792 0.000180404 0.000271712 -0.000047890 0.000075986 0.000046555 0.000057583 -0.000067830 0.000067494 0.000050936 -0.000230958 0.000036781 -0.000012728 -0.000044188 -0.000146639 -0.000132149 -0.000033745 -0.000047512 0.000104439 0.000109809 -0.000087297 0.000050806 0.000007503 0.000045363 -0.000001926 -0.000018808 -0.000063088 -0.000055163 0.000006235 0.000040760 -0.000050080 0.000125473 0.000006176 0.000006009 0.000003679 -0.000054286 -0.000012625 -0.000101068 0.000049983 -0.000055067 -0.000019617 0.000064272 -0.000003414 -0.000089784 -0.000016966 -0.000078325 0.000016425 -0.000013367 0.000014030 0.000023164 0.000012472 0.000011217 -0.000007384 0.000010706 0.000003475 0.000009368 -0.000003660 0.000014668 0.000012775 -0.000031073 0.000012926 0.000036399 0.000015029 0.000005672 -0.000026288 -0.000096696 0.000094947 -0.000107923 0.000033808 0.000013939 0.000030350 -0.000013306 0.000023497 -0.000026868 0.000012532 -0.000011730 0.000015881 -0.000085494 -0.000019573 -0.000088219 0.000024542 -0.000066774 0.000021499 -0.000024216 0.000017621 0.000033838 0.000004749 0.000011287 -0.000042650 -0.000032213 -0.000000433 0.000033579 -0.000008075 0.000042427 0.000000081 0.000015016 -0.000001483 0.000000886 -0.000005442 0.000004233 -0.000033639 -0.000023983 0.000037522 -0.000000773 -0.000010594 -0.000013006 -0.000000616 0.000011091 -0.000009520 -0.000007972 0.000008935 -0.000016635 -0.000003017 0.000006110 -0.000012461 0.000003739 -0.000006941 -0.000014531 0.000001703 0.000023456 0.000003013 0.000024085 -0.000009055 0.000018256 -0.000034557 0.000046997 -0.000012554 0.000003983 -0.000018215 0.000007447 -0.000022339 0.000008335 0.000007277 0.000001602 -0.000004524 0.000006269 0.000001456 -0.000009928 -0.000000155 0.000003379 0.000014833 0.000010140 0.000000578 -0.000008922 0.000009924 0.000004834 0.000010817 0.000019454 276.20149999999984 AuxInfo=1/0/N:15,19,13,16,11,22,9,20,21,17,18,7,12,10,8,14,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3/rA:50OOOCCC3CCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s6;s2s5;s7;s3s5;s9;s6;s11;s12;s13;s3;s14;s14;s16;s17;s18;s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000238823 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:15,19,13,16,11,22,9,20,21,17,18,7,12,10,8,14,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3/rA:50OOOCCC3CCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s6;s2s5;s7;s3s5;s9;s6;s11;s12;s13;s3;s14;s14;s16;s17;s18;s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17420.inp" -scrdir="/scratch/" chk=000238823-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 000238823 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000283 0.000088 0.073010 0.024475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.128823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.8212984751 276 640 276 83 83 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 50 50 50 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 0 276.20149999999984 AuxInfo=1/0/N:15,19,13,16,11,22,9,20,21,17,18,7,12,10,8,14,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3/rA:50OOOCCC3CCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s6;s2s5;s7;s3s5;s9;s6;s11;s12;s13;s3;s14;s14;s16;s17;s18;s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359956 0.000000 3.689918 4.389386 0.000000 1.473314 1.492966 4.703597 0.000000 1.482586 2.399116 2.389550 2.346367 0.000000 2.450681 2.485539 5.918612 1.513281 3.658409 0.000000 3.025011 3.001391 6.019264 2.562915 4.105007 1.516031 0.000000 2.370911 1.486314 2.980842 2.409618 1.546198 3.612457 3.864815 0.000000 4.207140 3.277314 6.727127 3.460172 4.975344 2.571061 1.556920 4.248592 0.000000 2.426631 3.715268 1.465888 3.664097 1.525023 4.732522 4.829833 2.589805 5.759975 0.000000 5.234821 4.503996 7.281095 4.785792 5.901748 3.937755 2.576290 5.159183 1.544651 6.372839 0.000000 3.458440 3.541351 7.064871 2.453914 4.717870 1.371623 2.595766 4.781429 3.449855 5.865055 4.836102 0.000000 6.522326 5.355406 8.275646 5.913610 7.020804 5.148468 3.963556 6.026919 2.577831 7.545857 1.545947 5.941108 0.000000 4.798892 4.900203 8.437140 3.900693 6.129334 2.602239 3.293871 6.170176 3.938425 7.178168 5.116834 1.476423 6.134088 0.000000 7.670328 6.694983 9.098928 7.246030 8.120420 6.482558 5.152309 7.174189 3.957469 8.422357 2.576116 7.308694 1.544030 7.412847 0.000000 4.863841 5.760288 1.471768 6.019528 3.738952 7.117130 7.043327 4.352321 7.773467 2.440950 8.114794 8.290823 9.112564 9.602035 9.746399 0.000000 5.534452 5.519669 9.045092 4.723159 6.861393 3.239755 3.277705 6.757820 3.619325 7.768565 4.458068 2.584217 5.385868 1.427286 6.515002 10.123047 0.000000 5.745755 5.968291 9.415664 4.872251 7.066488 3.800668 4.681665 7.238615 5.343076 8.160926 6.530550 2.475466 7.490650 1.428309 8.767569 10.601865 2.439582 0.000000 6.100000 6.626992 2.419522 7.102064 4.799416 8.302746 8.269308 5.149477 8.838824 3.756191 9.170861 9.477204 10.009819 10.840766 10.615579 1.527705 11.391113 11.834174 0.000000 6.890452 6.918658 10.423496 6.110011 8.247356 4.638786 4.622435 8.168140 4.844423 9.120300 5.460172 3.858432 6.223412 2.468982 7.194193 11.469234 1.410616 2.809336 12.763841 0.000000 7.062957 7.283513 10.747130 6.228251 8.419879 5.049879 5.707614 8.571477 6.241517 9.457526 7.254499 3.791339 8.116493 2.478153 9.285857 11.894238 2.826264 1.408811 13.160842 2.440081 0.000000 7.566650 7.702157 11.211599 6.761697 8.950173 5.397595 5.690142 8.988975 6.040740 9.894641 6.801768 4.340372 7.565663 2.867134 8.584941 12.298407 2.455604 2.444981 13.597134 1.414187 1.414458 0.000000 2.123561 2.114498 5.137927 1.111644 2.783478 2.188124 3.524727 2.999284 4.357582 4.215593 5.774370 2.550741 6.826778 4.009800 8.219644 6.511570 5.084655 4.695299 7.507229 6.402314 6.099948 6.843055 0.000000 2.131675 2.907879 2.657763 2.763553 1.109266 4.216655 4.946060 2.198896 5.819772 2.175858 6.871969 5.055707 7.950148 6.507529 9.117370 4.030838 7.413547 7.270691 4.908369 8.779377 8.660045 9.343086 2.753147 0.000000 2.550053 2.880875 5.110363 2.590491 3.453144 2.137365 1.106807 3.311761 2.175213 3.923329 2.803837 3.409501 4.238123 4.273937 5.263242 6.036706 4.321400 5.609185 7.291229 5.638515 6.679265 6.698234 3.677361 4.429658 0.000000 3.698435 4.074383 6.780855 3.421660 4.927954 2.166649 1.107045 4.883236 2.193301 5.492372 2.788745 2.828804 4.243229 3.079024 5.253893 7.690509 2.763329 4.437367 9.003538 3.971117 5.278390 5.094328 4.289353 5.761260 1.773216 0.000000 3.299391 2.115675 3.098954 3.205714 2.221166 4.497321 4.863235 1.101684 5.075170 3.185992 5.995326 5.550680 6.682365 6.964597 7.836536 4.491453 7.619680 7.955772 4.977087 9.023824 9.310454 9.795333 3.514687 2.423106 4.381988 5.914357 0.000000 2.887965 2.123522 3.009930 3.081674 2.204829 3.968060 3.783454 1.106332 3.999948 2.675924 4.603370 5.267734 5.425490 6.546856 6.419151 4.155437 6.919472 7.741192 4.970686 8.312212 9.009032 9.268564 3.889213 3.086670 3.053313 4.762755 1.807280 0.000000 4.065593 2.582434 6.210796 3.216505 4.539895 2.791977 2.172572 3.538023 1.105849 5.428410 2.189349 3.784834 2.825264 4.544779 4.263063 7.335007 4.471147 5.885020 8.264567 5.739005 6.900390 6.845904 4.071755 5.333630 2.494240 3.090657 4.221358 3.309897 0.000000 4.888018 3.844476 7.664481 3.910728 5.753512 2.812659 2.198306 5.032926 1.108589 6.679184 2.183069 3.258053 2.810955 3.434287 4.252249 8.776416 2.989775 4.767686 9.830377 4.111842 5.544590 5.281423 4.615612 6.486453 3.096893 2.578240 5.778857 4.933057 1.771571 0.000000 2.653906 3.836408 2.135374 3.845693 2.171291 4.626845 4.375604 2.820786 5.249677 1.112229 5.633787 5.866201 6.827418 7.068195 7.573666 2.737235 7.460903 8.172810 4.120430 8.787224 9.400118 9.680963 4.627698 3.096582 3.343467 4.960650 3.602949 2.493750 5.021063 6.252102 0.000000 2.693897 4.486465 2.131710 4.100457 2.176948 5.095688 5.301234 3.540753 6.430732 1.110795 7.067323 6.083810 8.345951 7.341713 9.208985 2.708586 8.000697 8.205694 4.103944 9.298145 9.475789 9.975878 4.517680 2.509818 4.441034 5.808345 4.130219 3.737908 6.228782 7.301922 1.804985 0.000000 4.976956 4.450548 6.562065 4.810958 5.479884 4.217141 2.796637 4.784328 2.180904 5.720744 1.110500 5.315506 2.180284 5.787290 2.801766 7.265436 5.257872 7.215002 8.313614 6.324314 8.027735 7.647216 5.880585 6.523423 2.567133 3.089082 5.643439 4.051719 2.543093 3.098118 4.875454 6.444250 0.000000 5.661949 5.283986 7.948372 5.296120 6.516549 4.225298 2.810642 5.974828 2.186221 6.913364 1.111347 4.948063 2.180161 4.956087 2.801800 8.714262 4.066637 6.329374 9.869309 4.889073 6.889793 6.278397 6.265302 7.491129 3.149509 2.565392 6.887705 5.459271 3.105562 2.546531 6.130178 7.478957 1.775538 0.000000 3.581554 3.692806 7.099648 2.543343 4.713271 2.095594 3.536989 4.895179 4.369551 5.979033 5.822778 1.102592 6.874110 2.155887 8.288217 8.388563 3.488911 2.566979 9.509380 4.619473 3.973850 4.823926 2.145844 4.803990 4.204000 3.871295 5.520121 5.579281 4.508722 4.179936 6.180675 6.127357 6.252566 6.014024 0.000000 6.982198 5.722430 9.056131 6.189696 7.594142 5.273710 4.255444 6.605681 2.804232 8.270350 2.178248 5.832220 1.109149 5.822520 2.182547 9.983529 4.982259 7.091337 10.897486 5.668698 7.592539 6.972090 6.996493 8.452910 4.776310 4.451988 7.234356 6.147679 3.146293 2.580859 7.625977 9.035594 3.093843 2.534049 6.756377 0.000000 6.438825 4.962975 7.868092 5.779415 6.725711 5.266130 4.245222 5.552412 2.799000 7.303068 2.177024 6.145695 1.108886 6.542950 2.182858 8.748259 5.992431 7.890215 9.512447 6.942743 8.636553 8.224354 6.653491 7.608513 4.413517 4.771790 6.062130 4.940882 2.592111 3.124866 6.659643 8.199820 2.533645 3.093104 6.968299 1.773659 0.000000 8.585744 7.405156 9.897751 8.071029 8.962844 7.343236 6.094447 7.902832 4.776514 9.312841 3.539864 8.119024 2.204715 8.193063 1.105652 10.557271 7.281689 9.509683 11.329473 7.885468 9.981989 9.248948 8.999799 9.927458 6.250175 6.249350 8.464597 7.155453 4.953278 4.939405 8.494971 10.149779 3.819204 3.818086 9.064968 2.530287 2.532602 0.000000 7.535209 6.689159 8.565200 7.298073 7.853805 6.693185 5.305941 6.939180 4.280351 7.975987 2.843629 7.670251 2.198049 7.925563 1.106583 9.081563 7.120295 9.322768 9.909684 7.901557 9.934375 9.300242 8.328585 8.891101 5.182765 5.461417 7.595912 6.064985 4.483646 4.815928 7.064567 8.777755 2.616097 3.165428 8.630430 3.108670 2.548134 1.787327 0.000000 8.005157 7.273247 9.672686 7.627605 8.611965 6.697368 5.311819 7.811726 4.282559 8.873251 2.842529 7.418186 2.198783 7.336458 1.106689 10.281798 6.286277 8.651068 11.252165 6.799923 9.033864 8.204561 8.605512 9.626481 5.494247 5.179417 8.565877 7.087624 4.826966 4.479271 7.984903 9.565222 3.162265 2.614475 8.457725 2.550600 3.109407 1.787363 1.785496 0.000000 5.021836 5.892202 2.122615 6.182881 4.079777 7.101648 6.792539 4.537488 7.459741 2.691926 7.599638 8.347537 8.579873 9.577246 9.069532 1.112852 9.946373 10.667874 2.190129 11.263903 11.906169 12.185182 6.836046 4.623376 5.724314 7.370159 4.836417 4.082281 7.096092 8.515598 2.512279 3.056334 6.665885 8.156592 8.588412 9.513305 8.271682 9.890499 8.332740 9.571359 0.000000 5.028813 6.307017 2.121015 6.321140 4.065066 7.395587 7.408288 4.992127 8.314569 2.694003 8.702852 8.479909 9.815190 9.760628 10.462919 1.112829 10.339953 10.671714 2.190217 11.650269 11.945859 12.402792 6.734983 4.230291 6.417638 7.955607 5.211145 4.922653 7.973647 9.292041 3.103335 2.483109 7.877919 9.204108 8.525234 10.657412 9.536104 11.330325 9.820211 10.916397 1.799875 0.000000 5.278378 5.125405 8.582869 4.527975 6.527259 3.028695 2.598212 6.289252 2.728747 7.343379 3.395016 2.852709 4.354795 2.191428 5.449913 9.610711 1.091323 3.439206 10.861556 2.158737 3.916990 3.432795 5.103318 7.210386 3.628924 2.061785 7.186151 6.295370 3.697618 2.185751 6.914122 7.676681 4.219944 2.979415 3.904314 4.033465 5.018219 6.253698 6.033197 5.235171 9.343644 9.905131 0.000000 5.630852 5.930760 9.231561 4.770791 6.872045 4.000616 5.144209 7.152300 5.904264 8.030664 7.210828 2.648791 8.199454 2.180486 9.540436 10.455261 3.434758 1.097412 11.641117 3.906740 2.170342 3.436266 4.355652 6.910566 5.972825 5.054489 7.782324 7.791239 6.295066 5.415004 8.191033 8.014427 7.817434 7.120619 2.265994 7.854915 8.490094 10.286331 10.041254 9.505225 10.634408 10.475895 4.351429 0.000000 7.003571 7.650008 3.391614 8.081624 5.778703 9.224438 9.105594 6.176784 9.693002 4.598075 9.911902 10.413244 10.750711 11.744057 11.241561 2.175782 12.246987 12.749186 1.105148 13.599774 14.053662 14.455319 8.521023 5.921833 8.084620 9.775416 6.055464 5.914732 9.167871 10.716081 4.840088 4.813197 8.993744 10.564757 10.480269 11.683444 10.285798 11.957017 10.465543 11.848318 2.538128 2.535021 11.691941 12.577686 0.000000 6.256450 6.772403 2.668949 7.205179 4.889883 8.518952 8.674804 5.329204 9.289132 4.047775 9.775884 9.605411 10.628856 11.015330 11.347328 2.174960 11.687945 11.915062 1.103555 13.070620 13.274098 13.816587 7.450178 4.746308 7.763161 9.447822 5.010979 5.369668 8.669720 10.222611 4.658291 4.290273 8.992522 10.495266 9.510253 11.456253 10.098430 12.054661 10.705426 12.000904 3.106317 2.537246 11.240534 11.622765 1.793110 0.000000 6.255352 6.396591 2.674794 7.090396 4.907287 8.271544 8.162743 4.915023 8.542026 4.049906 8.818162 9.494482 9.511356 10.858879 10.088468 2.175577 11.347737 11.916434 1.103628 12.733738 13.243204 13.627099 7.546909 5.103316 7.207944 8.967048 4.630004 4.622296 7.880630 9.531760 4.292230 4.645803 7.962300 9.598930 9.571919 10.411633 8.926447 10.724769 9.371230 10.802535 2.534768 3.106841 10.756293 11.769953 1.793108 1.788751 0.000000 7.574788 7.539529 10.985436 6.846056 8.905551 5.340626 5.039478 8.746736 5.069283 9.690202 5.386856 4.749589 6.010792 3.456157 6.792525 11.968947 2.170542 3.905344 13.268604 1.096061 3.434562 2.177587 7.253419 9.526677 6.014084 4.301958 9.627197 8.767371 6.038506 4.340715 9.248530 9.909263 6.285593 4.672597 5.598750 5.406152 6.846593 7.437326 7.554317 6.267480 11.671431 12.186870 2.473838 5.002743 14.068599 13.649935 13.198541 0.000000 7.847173 8.124804 11.521687 7.028822 9.183225 5.963854 6.731135 9.404601 7.296873 10.243829 8.343125 4.648811 9.189672 3.465349 10.368120 12.680062 3.922026 2.173370 13.936281 3.436493 1.095794 2.181128 6.769202 9.324793 7.676625 6.323778 10.097455 9.913350 7.909963 6.592610 10.259984 10.198158 9.109850 7.985226 4.629499 8.640275 9.687309 11.045694 11.026851 10.111766 12.750276 12.679747 5.012722 2.494610 14.835636 13.989356 14.057573 4.344860 0.000000 8.641196 8.783553 12.282617 7.856009 10.034805 6.481902 6.702927 10.072833 6.987582 10.952541 7.631911 5.435725 8.308766 3.962738 9.228086 13.347006 3.447979 3.439919 14.661110 2.183484 2.183776 1.095608 7.932507 10.431330 7.704116 6.047321 10.881723 10.328544 7.823221 6.194099 10.712999 11.012989 8.504927 7.028644 5.893748 7.650815 9.023933 9.842127 9.991577 8.761269 13.209293 13.436407 4.333346 4.342858 15.505567 14.893368 14.694260 2.513042 2.518661 0.000000 C19H28O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:15,19,13,16,11,22,9,20,21,17,18,7,12,10,8,14,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3/rA:50OOOCCC3CCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s6;s2s5;s7;s3s5;s9;s6;s11;s12;s13;s3;s14;s14;s16;s17;s18;s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327686 0.1150224 0.0906487 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= 17766 NPrTT= 88956 LenC2= 14432 LenP2D= 43629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.81D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 258 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -964.769809940032 -964.896508483682 -0.126698543650 -965.146172388209 -0.249663904528 -965.155204463618 -0.009032075409 -965.162174961952 -0.006970498334 -965.162479097935 -0.000304135983 -965.162505017909 -0.000025919974 -965.162509973726 -0.000004955817 -965.162480230069 0.000029743657 -965.162480353522 -0.000000123453 -965.162480472066 -0.000000118544 -965.162480664050 -0.000000191984 -965.162480672293 -0.000000008243 -965.162480672890 -0.000000000597 -965.162480672927 -0.000000000037 -965.162480672928 -0.000000000001 -965.162480673 16 9.601826429380e+02 -5.729745981009e+03 2.063579558923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274121. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 5.63D+02 1.83D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.39D+02 2.20D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.60D-01 6.28D-02. 150 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 9.43D-05 6.04D-04. 72 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.96D-08 1.59D-05. 3 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.36D-12 7.83D-08. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 9.76D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 677 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.933 29.665 217.874 16.266 -10.851 148.629 510.748 54.762 361.785 37.619 -29.988 257.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4870.900S 2018-01-11T03:49:22.000+01:00 -18.77552 -18.76782 -18.76320 -9.99342 -9.95948 -9.95013 -9.94854 -9.94438 -9.91803 -9.91027 -9.90630 -9.90587 -9.90566 -9.90506 -9.90464 -9.90351 -9.89030 -9.88848 -9.88351 -9.88214 -9.87989 -9.87594 -0.98182 -0.93694 -0.89290 -0.77860 -0.74783 -0.71863 -0.70954 -0.68766 -0.67651 -0.67224 -0.65386 -0.61655 -0.60543 -0.58039 -0.55281 -0.54680 -0.54129 -0.53446 -0.52969 -0.50672 -0.48480 -0.46530 -0.45136 -0.44586 -0.43636 -0.42657 -0.41922 -0.41194 -0.40997 -0.40000 -0.39096 -0.38494 -0.37936 -0.37434 -0.36900 -0.36069 -0.35929 -0.35514 -0.35269 -0.34108 -0.33456 -0.32865 -0.32351 -0.32034 -0.31474 -0.30686 -0.30071 -0.29655 -0.29421 -0.28239 -0.27811 -0.27560 -0.27314 -0.27144 -0.26585 -0.25637 -0.22564 -0.22469 -0.21073 -0.20674 -0.19492 -0.06696 -0.03659 0.01007 0.02326 0.07006 0.07141 0.08423 0.08966 0.09510 0.09607 0.09953 0.10560 0.10836 0.11441 0.11567 0.12082 0.12252 0.12714 0.13394 0.13621 0.14076 0.14246 0.14925 0.15398 0.15467 0.15757 0.16560 0.16622 0.16851 0.17157 0.17412 0.17688 0.17980 0.18311 0.18500 0.18756 0.19170 0.19663 0.20201 0.20994 0.21434 0.22188 0.22307 0.22811 0.23184 0.24030 0.24573 0.24929 0.25023 0.25750 0.26832 0.27046 0.27332 0.27855 0.28065 0.28174 0.28318 0.28812 0.29190 0.30195 0.30721 0.31725 0.32423 0.32892 0.32938 0.33254 0.33606 0.34145 0.34469 0.35211 0.35869 0.36229 0.36594 0.37144 0.37691 0.38747 0.39061 0.39394 0.39562 0.39932 0.40539 0.40720 0.41215 0.42616 0.42983 0.43923 0.44638 0.44801 0.45620 0.46318 0.47463 0.47633 0.48705 0.49666 0.50234 0.50459 0.52200 0.53016 0.53610 0.54696 0.55498 0.58529 0.59518 0.61470 0.62590 0.63154 0.67326 0.67421 0.68369 0.70108 0.72119 0.74952 0.76077 0.77825 0.81030 0.82269 0.84637 0.85369 0.86455 0.88198 0.89021 0.89846 0.90734 0.91871 0.93569 0.93789 0.94237 0.96064 0.96680 0.97076 0.98269 0.98714 1.00077 1.01745 1.02635 1.03149 1.04325 1.05043 1.06094 1.07457 1.08114 1.08681 1.08964 1.09664 1.09847 1.10405 1.12111 1.13564 1.14096 1.14650 1.16313 1.16670 1.18227 1.19281 1.20658 1.22441 1.23594 1.23985 1.24987 1.28546 1.30546 1.31144 1.33890 1.36513 1.42063 1.45410 1.49794 1.51976 1.72228 1.75851 1.84977 22.33752 22.46746 22.48200 22.50721 22.53115 22.54973 22.56114 22.56882 22.59794 22.60640 22.61369 22.63336 22.65812 22.66536 22.69011 22.69571 22.70540 22.78168 22.79570 41.51740 41.53673 41.57222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H -0.283405 -0.273420 -0.283354 -0.232091 -0.038311 0.585352 -0.575927 -0.304809 -0.410600 -0.323576 -0.339990 -0.507784 -0.360269 0.443303 -0.697257 -0.196031 -0.361261 -0.402688 -0.676818 -0.263753 -0.249005 -0.242651 0.211392 0.229223 0.227545 0.223366 0.229503 0.206148 0.245949 0.209656 0.198962 0.214701 0.189556 0.181791 0.203814 0.196911 0.200549 0.215995 0.209208 0.208995 0.188728 0.190992 0.242875 0.225595 0.205074 0.229437 0.228108 0.224750 0.226393 0.229130 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 -0.283405 -0.273420 -0.283354 -0.020699 0.190912 0.585352 -0.125016 0.130842 0.045005 0.090087 0.031357 -0.303970 0.037191 0.443303 -0.063060 0.183689 -0.118386 -0.177092 -0.014199 -0.039002 -0.022611 -0.013522 0.00000 6.65259562e-01 -1.11352514e-03 -5.65306984e-01 3.24933030e+02 2.96648710e+01 2.17873900e+02 1.62662024e+01 -1.08511672e+01 1.48628588e+02 -21.6626 -11.8802 -0.0010 -0.0007 -0.0005 2.1711 4.7018 14.3502 19.4496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3962 13.3952 18.9428 22.8173 32.5676 40.0190 57.8969 67.9707 79.3407 93.6679 98.4156 109.8479 123.2447 142.1761 168.6084 181.4336 200.2359 207.8492 233.6674 236.1486 256.3941 285.5637 310.0718 316.1424 344.0791 384.2457 409.2139 419.6076 439.4016 485.1299 521.3450 557.1187 613.9451 618.7991 639.2261 672.1135 680.6683 700.8201 725.0501 760.3321 767.1096 799.2664 814.6728 829.8183 837.9288 844.0423 848.2781 856.3408 872.0277 900.6142 907.0589 916.4099 927.8718 937.2798 958.4498 976.1976 986.9566 990.9947 994.7973 995.9718 1006.9311 1018.6805 1030.8169 1044.3849 1073.2768 1075.6007 1082.7865 1091.0525 1093.7953 1109.8032 1110.7720 1134.7359 1150.2365 1155.7125 1172.8183 1186.5526 1196.7939 1209.9242 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