Gaussian 09 GINC-KIMIK2100 CBGUSER 000146900 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:10,5,3,4,6,12,13,9,7,8,11,17,19,20,22,21,16,14,15,18,1,2/CRV:6.2,7.2,12.2,13.2,15.2,16.2,20.3,22.1/rA:50OO1CCCCCCCCCC2C2CCCC2C3C2CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s8;s6;s9s12;;s14;s14;s11;s1s2s15;s17;s19;s16;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4884.inp" -scrdir="/scratch/" chk=000146900.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146900 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 14 15 15 15 16 16 16 17 19 20 20 20 21 18 50 18 4 5 23 24 6 25 26 10 27 28 12 29 30 8 9 31 32 11 33 34 13 35 36 37 38 39 17 40 41 13 15 16 42 43 18 44 45 21 46 47 19 20 22 48 49 22 1.3556 0.981 1.2243 1.5318 1.5304 1.0974 1.0973 1.5285 1.098 1.0978 1.5203 1.0965 1.0963 1.4698 1.0946 1.0961 1.5345 1.5291 1.0969 1.0985 1.5298 1.098 1.0971 1.47 1.096 1.0953 1.0945 1.0946 1.0946 1.4684 1.0965 1.0955 1.2008 1.529 1.5315 1.0989 1.0984 1.5078 1.0957 1.0955 1.4683 1.0964 1.0962 1.2009 1.4679 1.4677 1.0961 1.096 1.2009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 10 10 27 4 4 4 12 12 29 8 8 8 9 9 31 7 7 7 11 11 33 7 7 7 13 13 35 5 5 5 37 37 38 8 8 8 17 17 40 15 15 15 16 16 42 14 14 14 18 18 44 14 14 14 21 21 46 1 1 2 19 19 19 22 22 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 50 5 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 18 44 45 44 45 45 21 46 47 46 47 47 2 15 15 22 48 49 48 49 49 111.9217 115.775 108.6807 108.5363 108.7162 108.4665 106.2576 113.5023 108.8247 108.9395 109.3602 109.6756 106.2822 113.6186 109.1558 109.2127 108.7597 109.0366 106.8361 111.0563 110.192 109.5347 109.6635 109.4481 106.8505 113.6552 110.3657 107.7681 110.0554 108.9599 105.6922 115.4799 107.8971 109.1355 108.8341 108.7517 106.3627 110.8886 109.8352 110.2997 109.5392 108.9831 107.2159 110.3555 110.8668 110.8748 108.1649 108.1917 108.2902 112.3186 108.7426 110.1351 109.2513 109.8304 106.376 114.7374 108.855 109.1228 109.0195 109.1333 105.576 113.1632 109.3036 109.5482 107.8678 108.0635 108.7963 112.4376 109.3282 109.3418 109.2406 109.5177 106.8153 123.3698 112.7989 123.8306 112.4295 109.3969 109.4156 109.402 109.4171 106.6095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 6 9 11 17 16 20 6 9 11 17 16 20 12 13 17 19 21 22 12 13 17 19 21 22 13 12 19 20 22 21 13 12 19 20 22 21 14 14 2 1 6 7 14 14 2 1 6 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1779 178.9489 178.693 179.0037 178.6266 179.5095 180.2558 180.4633 180.1739 178.8564 180.7506 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 50 50 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 8 8 8 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 15 15 15 42 42 42 43 43 43 14 14 44 44 45 45 14 14 14 46 46 46 47 47 47 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 15 6 25 26 6 25 26 6 25 26 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 37 38 39 37 38 39 37 38 39 7 35 36 7 35 36 7 35 36 11 33 34 11 33 34 11 33 34 13 35 36 13 35 36 13 35 36 17 40 41 17 40 41 17 40 41 22 48 49 22 48 49 22 48 49 18 44 45 18 44 45 18 44 45 21 46 47 21 46 47 21 46 47 1 2 1 2 1 2 19 48 49 19 48 49 19 48 49 -0.4462 179.8511 177.531 55.514 -59.963 -59.8252 178.1578 62.6807 55.3294 -66.6877 177.8353 -177.7848 -56.2193 60.2521 59.5903 -178.8442 -62.3729 -55.546 66.0195 -177.5092 -179.4476 -57.7273 59.5441 -57.7287 63.9915 -178.737 58.4544 -179.8253 -62.5539 -179.9291 60.2501 -60.0697 58.2849 -61.5359 178.1443 -57.8683 -177.689 61.9912 157.12 -81.6985 35.4906 34.9486 156.1302 -86.6808 -81.7144 39.4671 156.6562 63.65 -174.3654 -59.189 -60.5411 61.4434 176.6198 -175.4964 -53.5118 61.6646 176.1596 54.9467 -63.0166 -59.4816 179.3055 61.3421 55.9772 -65.2357 176.8009 57.7096 178.7512 -65.0482 -63.772 57.2697 173.4702 -179.2481 -58.2064 57.9941 -78.2027 43.0925 160.3035 160.4736 -78.2311 38.9799 43.9373 165.2326 -77.5564 178.2472 58.0179 -61.1025 55.8012 -64.4281 176.4515 -58.9526 -179.1818 61.6977 -177.5929 -56.0823 60.5345 -55.2359 66.2748 -177.1084 59.6125 -178.8768 -62.26 -177.1028 3.196 -56.0583 124.2405 61.4077 -118.2935 55.7684 -65.6462 176.9786 -64.8219 173.7635 56.3883 178.1952 56.7806 -60.5946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 300 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= 14593 LenP2D= 43638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.26D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00034 0.00112 0.00275 0.00322 0.00354 0.00366 0.00385 0.00396 0.00471 0.00520 0.00688 0.00758 0.02296 0.02732 0.02810 0.03078 0.03256 0.03308 0.03429 0.03479 0.03497 0.03526 0.03559 0.03645 0.03723 0.03815 0.04014 0.04112 0.04137 0.04380 0.04567 0.04607 0.04756 0.04799 0.04813 0.04830 0.04838 0.04871 0.04963 0.05051 0.05221 0.05281 0.05309 0.05454 0.05520 0.05580 0.05589 0.06101 0.07138 0.07876 0.08063 0.08136 0.08243 0.08421 0.08459 0.08470 0.08664 0.08845 0.09481 0.09673 0.10747 0.11621 0.11786 0.12045 0.12141 0.12245 0.12335 0.12365 0.12472 0.12564 0.13158 0.13245 0.14358 0.14614 0.15644 0.15708 0.15970 0.16017 0.16183 0.18692 0.21071 0.21804 0.21905 0.22004 0.22046 0.22082 0.22364 0.22492 0.22745 0.23954 0.24251 0.24920 0.28675 0.29214 0.29307 0.29369 0.29516 0.29624 0.29733 0.29999 0.30656 0.31309 0.33711 0.33844 0.33854 0.33907 0.33927 0.33949 0.33963 0.33982 0.34021 0.34043 0.34081 0.34096 0.34103 0.34108 0.34123 0.34132 0.34152 0.34161 0.34188 0.34206 0.34218 0.34274 0.34298 0.34318 0.34341 0.34429 0.35154 0.35759 0.35862 0.35986 0.36072 0.36257 0.37687 0.44295 0.51050 0.75922 0.89110 1.04300 1.04453 1.05793 5.18406 RFO step: Lambda=-2.20024011D-08. 1 2 0.00067134 0.00000076 0.00000022 0.00000004 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 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 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 2.65473 1.88323 2.36398 2.91847 2.92221 2.09770 2.09922 2.93791 2.09410 2.09295 2.91912 2.09703 2.09480 2.78719 2.09464 2.09649 2.91990 2.94061 2.08995 2.09107 2.94687 2.09173 2.09598 2.78753 2.09775 2.09416 2.08879 2.09511 2.09019 2.78836 2.09390 2.09407 2.33556 2.91400 2.93617 2.08882 2.08621 2.86451 2.08885 2.09787 2.78528 2.09655 2.09671 2.33184 2.79838 2.79911 2.09608 2.09621 2.33071 1.91057 1.97628 1.91290 1.89760 1.90752 1.91528 1.84999 1.95353 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-0.00021 -0.00012 -0.00014 -0.00017 0.00057 0.00057 0.00052 0.00066 0.00065 0.00061 0.00064 0.00063 0.00059 0.00069 0.00056 0.00068 0.00075 0.00062 0.00073 0.00074 0.00061 0.00072 0.00021 0.00019 0.00019 0.00019 0.00018 0.00017 0.00017 0.00016 0.00015 0.00009 0.00015 0.00023 0.00029 0.00010 0.00016 -0.00153 -0.00158 -0.00153 -0.00145 -0.00151 -0.00145 -0.00144 -0.00149 -0.00144 2.65470 1.88323 2.36399 2.91847 2.92222 2.09770 2.09923 2.93789 2.09412 2.09295 2.91910 2.09702 2.09480 2.78718 2.09463 2.09650 2.91987 2.94061 2.08994 2.09108 2.94693 2.09174 2.09599 2.78753 2.09775 2.09416 2.08880 2.09512 2.09020 2.78834 2.09390 2.09406 2.33554 2.91398 2.93620 2.08883 2.08620 2.86446 2.08885 2.09791 2.78528 2.09655 2.09671 2.33182 2.79837 2.79912 2.09609 2.09620 2.33070 1.91053 1.97630 1.91290 1.89761 1.90751 1.91525 1.85001 1.95353 1.91526 1.92267 1.89743 1.91207 1.86039 1.97170 1.90601 1.90724 1.91512 1.90946 1.85035 1.98503 1.89064 1.90317 1.90818 1.91127 1.86144 1.98115 1.91333 1.90519 1.89980 1.89511 1.86570 2.00047 1.89853 1.91748 1.89262 1.88367 1.86640 1.96728 1.90529 1.91068 1.91416 1.90387 1.85945 1.94864 1.94309 1.93783 1.87895 1.88302 1.86892 1.97747 1.90018 1.91609 1.91230 1.90309 1.85042 1.93263 1.92158 1.91998 1.91188 1.91866 1.85769 1.97223 1.94976 1.92505 1.89173 1.87002 1.84924 1.97318 1.90782 1.90705 1.90453 1.91268 1.85483 2.12550 1.93882 2.21882 1.97739 1.90753 1.90988 1.90806 1.90843 1.84807 3.13309 3.13512 3.10760 3.13159 3.12285 3.13262 3.13741 3.16722 3.13461 3.14184 3.12819 3.14491 -0.00321 -3.13574 3.03815 0.92996 -1.11310 -1.11028 3.06472 1.02166 0.90458 -1.20361 3.03651 -3.09493 -0.95856 1.05825 1.05050 -3.09632 -1.07950 -0.97122 1.16515 -3.10122 3.12610 -1.03175 0.98762 -1.03858 1.08675 3.10613 0.98812 3.11346 -1.15036 3.13129 1.03075 -1.04979 1.00003 -1.10051 3.10213 -1.02313 -3.12367 1.07896 2.71252 -1.44804 0.59351 0.60018 2.72280 -1.51884 -1.42757 0.69505 2.73659 1.09181 -3.06988 -1.03233 -1.03667 1.08483 3.12238 -3.07486 -0.95336 1.08419 3.07042 0.93880 -1.09043 -1.07679 3.07478 1.04554 0.94826 -1.18336 3.07059 0.98175 3.11419 -1.15046 -1.14297 0.98948 3.00801 3.12425 -1.02649 0.99204 -1.27810 0.84462 2.87096 2.87442 -1.28605 0.74030 0.84532 2.96804 -1.28880 -3.07223 1.07221 -0.97964 1.09405 -1.04469 -3.09654 -0.94789 -3.08663 1.14470 -3.09089 -0.96578 1.05730 -0.96828 1.15683 -3.10327 1.06717 -3.09090 -1.06782 -2.78587 0.36539 -0.61507 2.53618 1.37343 -1.75850 0.73020 -1.39807 2.86079 -1.38523 2.76968 0.74536 2.86657 0.73830 -1.28603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.004249 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.017630e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 14 15 15 15 16 16 16 17 19 20 20 20 21 18 50 18 4 5 23 24 6 25 26 10 27 28 12 29 30 8 9 31 32 11 33 34 13 35 36 37 38 39 17 40 41 13 15 16 42 43 18 44 45 21 46 47 19 20 22 48 49 22 1.4048 0.9966 1.251 1.5444 1.5464 1.1101 1.1109 1.5547 1.1082 1.1075 1.5447 1.1097 1.1085 1.4749 1.1084 1.1094 1.5451 1.5561 1.106 1.1065 1.5594 1.1069 1.1091 1.4751 1.1101 1.1082 1.1053 1.1087 1.1061 1.4755 1.108 1.1081 1.2359 1.542 1.5538 1.1054 1.104 1.5158 1.1054 1.1101 1.4739 1.1094 1.1095 1.234 1.4808 1.4812 1.1092 1.1093 1.2334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 10 10 27 4 4 4 12 12 29 8 8 8 9 9 31 7 7 7 11 11 33 7 7 7 13 13 35 5 5 5 37 37 38 8 8 8 17 17 40 15 15 15 16 16 42 14 14 14 18 18 44 14 14 14 21 21 46 1 1 2 19 19 19 22 22 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 50 5 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 18 44 45 44 45 45 21 46 47 46 47 47 2 15 15 22 48 49 48 49 49 109.4677 113.2324 109.6014 108.7246 109.2927 109.7376 105.9966 111.9289 109.7377 110.159 108.7124 109.5545 106.594 112.972 109.2077 109.2747 109.7287 109.4041 106.0155 113.7318 108.3247 109.0448 109.3306 109.5077 106.6553 113.5137 109.6245 109.1584 108.8505 108.5815 106.8966 114.617 108.7743 109.8641 108.4406 107.9294 106.9373 112.7173 109.1663 109.4757 109.6729 109.0814 106.5377 111.6475 111.3295 111.0292 107.6572 107.8889 107.0828 113.2991 108.8761 109.784 109.5659 109.0381 106.0208 110.7337 110.0969 110.0052 109.5448 109.9287 106.4388 112.9967 111.7101 110.2981 108.3862 107.1465 105.9598 113.0526 109.3122 109.2665 109.1224 109.588 106.2732 121.7848 111.084 127.1288 113.2911 109.2943 109.4287 109.3264 109.3461 105.8872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 9 11 17 16 20 6 9 11 17 16 12 13 17 19 21 22 12 13 17 19 21 13 12 19 20 22 21 13 12 19 20 22 14 14 2 1 6 7 14 14 2 1 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.5184 -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 = 0.0 179.6313 178.0471 179.428 178.9247 179.4832 179.7616 181.4685 179.6009 180.0163 179.245 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 50 50 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 8 8 8 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 15 15 15 42 42 42 43 43 43 14 14 44 44 45 45 14 14 14 46 46 46 47 47 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 15 6 25 26 6 25 26 6 25 26 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 37 38 39 37 38 39 37 38 39 7 35 36 7 35 36 7 35 36 11 33 34 11 33 34 11 33 34 13 35 36 13 35 36 13 35 36 17 40 41 17 40 41 17 40 41 22 48 49 22 48 49 22 48 49 18 44 45 18 44 45 18 44 45 21 46 47 21 46 47 21 46 47 1 2 1 2 1 2 19 48 49 19 48 49 19 48 -0.1887 -179.6729 174.1127 53.3241 -63.7366 -63.5749 175.6365 58.5758 51.8665 -68.922 174.0173 -177.3328 -54.9254 60.6273 60.1831 -177.4095 -61.8568 -55.653 66.7544 -177.6929 179.1395 -59.0902 56.6148 -59.4787 62.2916 177.9965 56.6438 178.4141 -65.881 179.3662 59.0143 -60.1932 57.2505 -63.1014 177.6911 -58.6666 -179.0185 61.774 155.3737 -83.0089 33.9598 34.3455 155.9629 -87.0684 -81.8396 39.7778 156.7465 62.5659 -175.8836 -59.1417 -59.3875 62.163 178.9049 -176.1659 -54.6153 62.1266 175.9217 53.7879 -62.4793 -61.6954 176.1707 59.9036 54.3308 -67.803 175.9298 56.2555 178.4362 -65.9085 -65.4774 56.7034 172.3586 179.0134 -58.8058 56.8494 -73.2623 48.3607 164.4641 164.6546 -73.7224 42.381 48.3968 170.0198 -73.8768 -176.0657 61.4009 -56.1682 62.6419 -59.8915 -177.4606 -54.3522 -176.8856 65.5453 -177.1072 -55.3464 60.5683 -55.4895 66.2713 -177.8141 61.1343 -177.1049 -61.1902 -159.6235 20.9264 -35.2538 145.2961 78.6864 -100.7637 41.9251 -80.0128 163.999 -79.2845 158.7776 42.7893 164.3245 42.3866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:10,5,3,4,6,12,13,9,7,8,11,17,19,20,22,21,16,14,15,18,1,2/CRV:6.2,7.2,12.2,13.2,15.2,16.2,20.3,22.1/rA:50OO1CCCCCCCCCC2C2CCCC2C3C2CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s8;s6;s9s12;;s14;s14;s11;s1s2s15;s17;s19;s16;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272028 0.000000 4.093570 3.783591 0.000000 4.475664 3.648519 1.531765 0.000000 4.182828 4.638170 1.530379 2.593654 0.000000 5.033277 3.509475 2.559287 1.528494 3.949908 0.000000 8.446778 6.498363 7.343396 5.937977 8.506692 4.892525 0.000000 9.814485 7.915613 8.806762 7.361932 9.910108 6.390336 1.534509 0.000000 7.869791 6.155574 6.403396 4.910551 7.426591 4.140559 1.529088 2.564319 0.000000 4.512683 5.338761 2.552998 3.943879 1.520327 5.110225 9.849100 11.291711 8.845654 0.000000 9.963667 8.259937 9.358556 7.873768 10.307116 7.117797 2.591286 1.529800 3.166427 11.737536 0.000000 5.861423 4.178799 3.850086 2.472040 5.065088 1.469812 3.517344 4.977874 2.670807 6.374387 5.685031 0.000000 6.705718 4.987130 4.981946 3.525781 6.093847 2.670615 2.470193 3.851879 1.469989 7.467297 4.530949 1.200827 0.000000 3.740019 2.818614 5.941870 5.262799 6.542973 5.146686 6.013035 7.087395 5.818655 7.502312 6.938492 5.015206 5.223042 0.000000 2.386488 2.414104 5.357819 5.025837 5.698297 5.259858 7.189657 8.367821 6.787252 6.472703 8.267156 5.498197 5.963210 1.529003 0.000000 4.961493 4.343990 7.287658 6.498171 7.764876 6.432609 6.421810 7.224700 6.297739 8.774341 6.763316 6.066632 6.024674 1.531547 2.577467 0.000000 9.331749 7.672240 9.333830 7.917374 10.263321 7.181636 3.050067 2.490522 3.738103 11.643573 1.468418 5.857355 4.836832 6.001086 7.425372 5.648113 0.000000 1.355587 1.224259 4.171865 4.130276 4.641889 4.365608 7.239505 8.583863 6.787989 5.284537 8.736426 4.969391 5.702997 2.534798 1.507848 3.917374 8.059389 0.000000 8.939301 7.354728 9.461495 8.129536 10.359571 7.430910 3.813446 3.542455 4.501926 11.680593 2.669210 6.236291 5.361319 5.391460 6.872925 4.857768 1.200922 7.649725 0.000000 8.630701 7.191333 9.785283 8.581522 10.628861 7.945683 4.973326 4.918036 5.627735 11.858654 4.136596 6.931354 6.237338 4.916312 6.408977 4.135922 2.668677 7.354062 1.467930 0.000000 6.205488 5.170069 8.044669 7.060972 8.688776 6.748575 5.636993 6.217680 5.770081 9.801350 5.653227 6.102919 5.803594 2.493580 3.872805 1.468250 4.402305 5.027262 3.489448 2.668445 0.000000 7.280443 6.023869 8.782105 7.681342 9.529657 7.203300 5.196361 5.526542 5.566958 10.703817 4.863511 6.366544 5.870233 3.544419 5.000462 2.668981 3.491520 6.044532 2.439914 1.467737 1.200950 0.000000 5.034239 4.568132 1.097415 2.151148 2.150393 2.791897 7.638303 9.105313 6.735955 2.786250 9.801288 4.146021 5.300263 6.866348 6.358805 8.245021 9.889341 5.108664 10.098589 10.505671 8.918718 9.585609 0.000000 3.329566 2.986392 1.097340 2.149226 2.147110 2.754798 7.475121 8.977116 6.711438 2.751137 9.533361 4.115609 5.272690 5.449548 4.782402 6.882733 9.361456 3.434837 9.368274 9.551298 7.702592 8.490674 1.755774 0.000000 3.882080 3.231812 2.153430 1.097987 2.804939 2.157448 5.870640 7.243387 4.824589 4.212507 7.556235 2.701179 3.563873 4.420001 4.145013 5.570341 7.459616 3.467136 7.570543 7.922467 6.223296 6.925527 3.054041 2.510283 0.000000 5.421122 4.715255 2.154737 1.097753 2.839948 2.161306 6.046216 7.374875 4.837065 4.257954 7.874510 2.711592 3.576567 6.076210 5.897370 7.186120 8.095616 5.127182 8.441708 9.035664 7.671361 8.220987 2.486701 3.053420 1.756845 0.000000 3.539741 4.310127 2.155369 2.814449 1.096492 4.226020 8.449649 9.812303 7.361752 2.141475 10.057399 5.172840 6.107782 5.878795 4.933943 6.999956 9.904750 4.057885 9.916995 10.094195 8.014493 8.922363 3.055135 2.507477 2.579567 3.154664 0.000000 5.177543 5.533985 2.155989 2.845479 1.096343 4.271172 8.631847 9.970330 7.426600 2.144921 10.356975 5.229536 6.169759 7.238042 6.493732 8.374659 10.448527 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6.082414 0.000000 4.127884 2.731071 5.915385 5.281585 6.662494 4.877691 5.782338 6.955105 5.788015 7.579453 7.016816 4.832897 5.121966 1.103976 2.182057 2.191403 6.080252 2.765071 5.443811 4.971345 2.800619 3.700652 6.777337 5.325710 4.601269 6.180307 6.091321 7.413327 4.107931 5.824627 4.849772 6.152086 7.226870 7.874850 6.868387 5.643848 8.254078 7.138524 8.300917 8.029774 7.135504 1.769529 0.000000 2.487787 3.267627 5.306157 4.928800 5.292140 5.464023 7.631593 8.790249 7.023437 6.157683 8.578903 5.725208 6.203865 2.204701 1.105369 2.827094 7.770958 2.139300 7.225504 6.798261 4.185165 5.361638 6.399693 4.966142 3.912540 5.663090 4.340438 5.957726 5.032037 6.503949 6.938581 8.157032 9.360132 9.550659 7.942193 6.602936 6.463370 5.857318 7.138476 9.609590 8.309437 2.548516 3.111369 0.000000 2.795222 3.044004 6.061753 5.877724 6.253493 6.096263 8.096242 9.275066 7.794828 6.868123 9.166398 6.450375 6.968378 2.190428 1.110147 2.765410 8.202281 2.126595 7.490621 6.821931 4.163161 5.364502 7.080350 5.419220 5.024030 6.791036 5.430502 7.102942 5.372774 7.057922 7.246694 8.514333 9.660398 10.142600 8.806840 7.500090 7.269503 6.302078 7.794639 10.179702 9.100020 3.105352 2.564788 1.768925 0.000000 4.977563 4.942333 7.290338 6.485049 7.507468 6.639342 6.956265 7.764491 6.626526 8.564923 7.200866 6.333772 6.327032 2.187514 2.746437 1.109448 6.123857 4.191156 5.345977 4.665934 2.115334 3.241706 8.326955 7.019260 5.458489 7.082019 6.610066 8.025672 6.256704 7.737700 6.136314 7.715507 8.245375 8.651696 7.617130 5.964315 8.915636 8.328308 9.489239 8.099238 7.036727 2.559247 3.101612 2.569060 3.036580 0.000000 5.146923 4.760313 7.811301 7.182605 8.186298 7.100356 7.387180 8.238939 7.371396 9.064999 7.839161 6.925374 7.007797 2.186983 2.787904 1.109533 6.621219 4.178886 5.670696 4.694796 2.121316 3.260491 8.805351 7.300165 6.266501 7.963414 7.358897 8.881180 6.464683 8.133220 6.409477 8.006787 8.510333 9.227993 8.445436 6.890612 9.503809 8.624522 9.957776 8.717827 7.908637 3.099204 2.529584 3.180889 2.544479 1.775335 0.000000 9.140745 7.745735 10.265742 9.116815 11.139739 8.344622 5.298222 5.260901 6.152418 12.335076 4.676913 7.391711 6.729373 5.404242 6.894271 4.681450 3.255880 7.841113 2.123364 1.109199 3.256386 2.124107 10.982993 9.949320 8.504597 9.633075 10.594170 11.606642 7.953773 9.165248 4.378405 6.003953 5.049998 6.342321 7.072685 5.765225 13.009842 12.083445 12.981963 5.110129 5.339557 5.414402 5.167808 7.364247 7.144157 5.334694 5.010873 0.000000 9.415805 8.382497 10.666658 9.440195 11.353672 8.904826 5.916282 5.721120 6.449069 12.624307 4.691304 7.884973 7.144390 5.709801 7.111742 4.680663 3.258900 8.247442 2.125126 1.109267 3.257095 2.124408 11.463613 10.472851 8.702207 9.837842 10.702881 11.719437 8.650213 9.815970 5.142563 6.824249 5.757982 6.707808 7.293948 5.782431 13.185092 12.465755 13.347290 5.027690 5.088097 5.641792 5.811846 7.326446 7.403402 4.979820 5.107816 1.770431 0.000000 0.996565 2.399069 3.201758 3.905288 3.119667 4.631162 8.715522 10.162681 8.033682 3.313491 10.434091 5.716140 6.736044 4.492429 3.278672 5.795355 9.918690 1.974798 9.601701 9.407971 7.004367 8.074614 4.113765 2.501053 3.521245 4.829071 2.618232 4.175671 4.099991 5.258081 8.206264 8.840889 10.705563 10.757180 8.790023 8.042166 3.842428 2.645513 4.201910 11.537889 10.188184 4.614896 4.716790 3.447415 3.662264 5.897871 6.018524 9.790623 10.164659 0.000000 0.3109464 0.1224190 0.0918796 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= 265 265 265 265 265 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 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= 14562 LenP2D= 43532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.45D-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= 266 266 266 266 266 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.384991252578 -927.482403038954 -0.097411786377 -927.770202127720 -0.287799088765 -926.293161740384 1.477040387336 -927.758641533391 -1.465479793007 -927.926788370921 -0.168146837530 -927.927049596077 -0.000261225156 -927.927668898848 -0.000619302771 -927.927829251340 -0.000160352492 -927.927835666034 -0.000006414694 -927.927913175997 -0.000077509962 -927.927913000526 0.000000175471 -927.927913483722 -0.000000483196 -927.927913568181 -0.000000084458 -927.927913581835 -0.000000013654 -927.927913583416 -0.000000001581 -927.927913583456 -0.000000000040 -927.927913583455 0.000000000001 -927.927913583 18 9.241677109403e+02 -5.427740510013e+03 1.941299749064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 2818572288 MDV= 2087688596 LenX= 2087688596 LenY= 2087611979 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. -2.94593772e-01 -3.26323045e-01 3.13428072e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022260924 -0.016142613 0.016061715 0.004753512 0.033528632 -0.030621855 -0.000445626 0.000700944 -0.004774886 -0.009566784 -0.004080402 0.008786660 0.007262475 0.001546218 0.003010107 0.007299519 0.002109943 0.002349767 0.007366682 0.001844060 -0.005503953 -0.003041758 0.003642976 -0.008007520 -0.009384670 -0.003261867 -0.002870448 -0.002540629 0.000562521 0.000316523 0.002237657 -0.005965190 -0.000411437 -0.060226181 -0.009074401 -0.023523094 0.059794350 0.011044864 0.023068553 -0.001454125 0.011863351 -0.009909023 0.004692409 -0.003272330 0.004451117 0.000547413 -0.001389555 0.000128313 0.004472164 0.058926754 0.015996523 0.023314420 -0.016566199 0.013049285 -0.002731660 -0.056233762 -0.012564527 -0.001783662 0.001510071 0.000587262 -0.056832051 -0.020545372 0.012223658 0.052438040 0.017621790 -0.010662054 -0.003644977 0.006334268 -0.005004633 0.000161988 -0.005829742 -0.007278138 0.003751731 -0.004897252 0.002874234 0.001735582 0.005200551 0.004264816 0.004183336 -0.005692351 0.005331538 0.000978575 0.005198002 0.006292795 -0.000707455 -0.007093213 -0.004251123 -0.002838889 0.006575504 -0.004309052 -0.000131336 -0.006100157 0.000357248 -0.002878909 0.003551396 -0.003892280 0.004273000 -0.000833223 -0.004426516 0.000851555 0.007505711 0.002715871 0.001542125 0.007654299 0.003214840 0.002256791 -0.004264442 0.006407387 -0.005802249 -0.002002495 0.004178175 -0.001780664 -0.005817281 -0.005736334 -0.004014308 0.004831141 -0.004157048 0.006976408 0.001942527 0.002113412 -0.003431782 0.000379810 0.007021081 0.001143281 0.004453323 0.000155060 0.001192374 0.000351131 -0.004472427 -0.004105151 -0.003962596 0.007541131 -0.004146873 -0.008150737 0.002475796 -0.000694877 -0.000349137 0.008287221 -0.000399525 -0.008541099 -0.000590941 0.002731444 -0.001865918 -0.007371354 0.005868892 -0.004593802 0.003529555 -0.006980654 0.007645352 -0.006450999 0.060226181 0.014000211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.944811049576 -927.944820230945 -0.000009181370 -927.944820145414 0.000000085532 -927.944820262413 -0.000000116999 -927.944820283073 -0.000000020660 -927.944820285987 -0.000000002914 -927.944820286260 -0.000000000273 -927.944820286288 -0.000000000028 -927.944820286288 0.000000000000 -927.944820286 9 9.228010189727e+02 -5.411763723684e+03 1.934051533737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 2818572288 MDV= 2087688596 LenX= 2087688596 LenY= 2087611979 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. (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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1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13238 0.85935 0.95441 0.89594 1.00679 1.21549 1.21848 0.22670 0.45490 0.45685 1.13253 0.85915 0.97528 0.86356 1.29004 1.04743 1.03822 0.45421 0.30962 0.27271 1.17431 0.81424 0.72365 0.62154 0.86417 0.90996 0.87900 0.05507 0.18183 0.12642 1.17432 0.81422 0.72670 0.61818 0.85503 0.92019 0.87114 0.05295 0.19936 0.12864 1.17430 0.81427 0.72285 0.61613 0.85721 0.91236 0.88189 0.05221 0.19975 0.14960 1.17424 0.81421 0.72539 0.65003 0.84686 0.94188 0.90006 0.07673 0.19822 0.14857 1.17431 0.81423 0.72522 0.62578 0.84365 0.93327 0.87396 0.04563 0.20718 0.13205 1.17433 0.81424 0.72496 0.63265 0.87591 0.89027 0.87851 0.10285 0.16343 0.13420 1.17425 0.81424 0.72736 0.63642 0.84855 0.93174 0.90496 0.07615 0.20593 0.15343 1.17427 0.81435 0.72485 0.68662 0.87774 0.91124 0.90774 0.15176 0.22800 0.21296 1.17425 0.81426 0.72614 0.65128 0.93327 0.84036 0.91136 0.18962 0.09789 0.16067 1.17451 0.81379 0.74757 0.32274 0.92966 0.80240 0.80795 0.04327 0.19520 0.20275 1.17450 0.81380 0.74506 0.33266 0.92727 0.80821 0.80995 0.04637 0.19846 0.20143 1.17429 0.81428 0.72572 0.62053 0.82596 0.89872 0.93269 0.03552 0.14000 0.19762 1.17423 0.81420 0.72658 0.63965 0.86867 0.89860 0.92335 0.06844 0.16058 0.19323 1.17424 0.81425 0.72621 0.64166 0.84832 0.90837 0.93021 0.07064 0.15899 0.18890 1.17452 0.81380 0.74712 0.34326 0.79404 0.93701 0.80723 0.19480 -0.01319 0.17793 1.17472 0.81390 0.81084 0.25555 0.82139 0.79315 0.79473 0.08649 0.13685 0.12412 1.17447 0.81389 0.74135 0.33296 0.81507 0.92469 0.80892 0.20565 -0.00840 0.20568 1.17418 0.81430 0.72664 0.68646 0.88496 0.87209 0.95992 0.12753 0.10701 0.20545 1.17450 0.81382 0.74608 0.33042 0.92440 0.81247 0.80596 0.04181 0.17800 0.18535 1.17448 0.81387 0.74274 0.33194 0.91618 0.81951 0.81009 0.00933 0.18355 0.20029 0.51344 0.29088 0.51323 0.29714 0.51396 0.28816 0.51376 0.27504 0.51366 0.28593 0.51412 0.27958 0.50538 0.23054 0.50891 0.26979 0.51145 0.25222 0.51387 0.27183 0.51394 0.26847 0.51354 0.29036 0.50929 0.26964 0.51027 0.24871 0.51105 0.26759 0.51177 0.30009 0.51054 0.27218 0.50850 0.26128 0.50969 0.25485 0.51085 0.25074 0.51068 0.24819 0.50711 0.24206 0.50487 0.24982 0.50831 0.26257 0.50839 0.26389 0.50281 0.24249 0.50264 0.24315 0.47251 0.14617 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.421290 -0.242755 -0.350180 -0.360753 -0.380580 -0.476189 -0.375288 -0.391342 -0.473032 -0.689531 -0.499096 -0.039838 -0.057717 -0.365338 -0.467537 -0.461791 0.023483 0.188260 -0.014280 -0.558543 -0.012810 -0.001971 0.195680 0.189628 0.197886 0.211198 0.200402 0.206304 0.264082 0.221299 0.236335 0.214303 0.217590 0.196099 0.221063 0.241012 0.221364 0.188141 0.217287 0.230222 0.235458 0.238415 0.241131 0.250828 0.245309 0.229123 0.227725 0.254702 0.254214 0.381318 0.00000 -1.33844188e-01 -3.03934034e-01 3.67171310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3402 -0.7725 0.9333 1.2584 -118.4247 -122.9662 -136.7972 4.0160 -1.0830 1.3380 7.6380 3.0965 -10.7345 4.0160 -1.0830 1.3380 46.8838 -43.0041 -3.7507 40.0082 20.9239 -14.5202 26.0030 -5.1824 -4.3448 5.0501 -10579.2247 -4110.9546 -510.2225 -138.2582 62.9490 -20.6535 62.2364 7.8694 28.4927 -2375.1673 -1940.3646 -777.7105 79.4928 49.8059 -31.3492 0 -927.9448203 2.761E-9 7.099E-6 5.678664,2.3021591,-7.9808231,2.985784,-0.8051972,0.9948034 C01 [X(C20H28O2)] -0.1338442 -0.303934 0.3671713 @ -0.000006871 0.000001850 0.000006646 -0.000009258 0.000001943 0.000007407 0.000004340 0.000000751 -0.000008154 -0.000003674 0.000006061 -0.000010540 -0.000000269 -0.000004514 0.000006893 0.000004162 -0.000008872 0.000011044 0.000004691 0.000002118 0.000004240 -0.000017060 -0.000001402 -0.000018781 0.000000792 0.000000436 -0.000002041 0.000012294 0.000002884 0.000003792 0.000002692 -0.000014531 0.000017117 0.000017003 0.000005204 0.000004705 -0.000019856 -0.000004161 -0.000005833 -0.000013714 -0.000007326 -0.000008867 0.000005683 0.000026552 -0.000002227 0.000002609 0.000001128 0.000004867 -0.000009708 -0.000014203 -0.000001606 0.000020835 -0.000003720 -0.000005093 0.000013432 0.000014087 0.000001447 -0.000006466 0.000013001 0.000008029 0.000015970 0.000000513 -0.000006141 -0.000017645 -0.000013438 0.000003025 -0.000001358 0.000005724 0.000001277 -0.000001407 -0.000002212 -0.000000620 -0.000002440 -0.000007707 0.000006738 0.000005863 0.000002838 0.000001516 0.000002478 -0.000002822 -0.000008586 -0.000005189 -0.000000758 0.000005803 0.000000279 0.000001082 -0.000001570 -0.000006743 0.000001326 -0.000008165 -0.000000422 -0.000000755 -0.000001635 -0.000003175 0.000002772 -0.000004006 0.000006071 0.000000567 0.000001978 0.000001267 0.000004648 0.000003911 0.000000254 0.000001444 -0.000000535 0.000004535 -0.000000951 0.000000623 -0.000004909 0.000002157 0.000002971 -0.000001867 -0.000005643 -0.000000214 -0.000001180 0.000001412 -0.000007623 0.000005109 0.000006796 -0.000001807 0.000001693 0.000000257 -0.000004166 0.000006818 0.000004339 0.000002898 0.000001188 0.000006906 0.000001163 -0.000005995 -0.000007493 0.000000547 -0.000003969 -0.000011829 0.000006205 -0.000001705 0.000000886 0.000001111 0.000000335 -0.000001436 -0.000001369 0.000001819 -0.000003828 -0.000002670 0.000000731 0.000000749 -0.000000454 0.000001935 -0.000002828 -0.000003249 272.21279999999985 AuxInfo=1/0/N:10,5,3,4,6,12,13,9,7,8,11,17,19,20,22,21,16,14,15,18,1,2/CRV:6.2,7.2,12.2,13.2,15.2,16.2,20.3,22.1/rA:50OO1CCCCCCCCCC2C2CCCC2C3C2CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s8;s6;s9s12;;s14;s14;s11;s1s2s15;s17;s19;s16;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000146900 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:10,5,3,4,6,12,13,9,7,8,11,17,19,20,22,21,16,14,15,18,1,2/CRV:6.2,7.2,12.2,13.2,15.2,16.2,20.3,22.1/rA:50OO1CCCCCCCCCC2C2CCCC2C3C2CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s8;s6;s9s12;;s14;s14;s11;s1s2s15;s17;s19;s16;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26043.inp" -scrdir="/scratch/" chk=000146900-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146900 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000109 0.000023 0.087386 0.024445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.317124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.9663606934 276 640 276 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 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 0 272.21279999999985 AuxInfo=1/0/N:10,5,3,4,6,12,13,9,7,8,11,17,19,20,22,21,16,14,15,18,1,2/CRV:6.2,7.2,12.2,13.2,15.2,16.2,20.3,22.1/rA:50OO1CCCCCCCCCC2C2CCCC2C3C2CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s8;s6;s9s12;;s14;s14;s11;s1s2s15;s17;s19;s16;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321587 0.000000 3.778733 3.638544 0.000000 4.144132 3.621954 1.544385 0.000000 3.667584 4.421869 1.546366 2.580789 0.000000 4.852885 3.524462 2.568169 1.554675 3.956788 0.000000 8.480105 6.775377 7.462428 6.080989 8.635981 4.974824 0.000000 9.865735 8.224655 8.936282 7.510191 10.053291 6.477424 1.545144 0.000000 7.815407 6.408078 6.510231 5.028671 7.552254 4.185519 1.556101 2.593738 0.000000 4.089803 5.083804 2.577205 3.959559 1.544731 5.140809 9.987821 11.445174 8.984097 0.000000 10.003821 8.599985 9.476051 7.992654 10.426669 7.183402 2.612780 1.559417 3.179496 11.875139 0.000000 5.729343 4.313848 3.894811 2.537338 5.115249 1.474919 3.597048 5.059778 2.710812 6.441174 5.747257 0.000000 6.624017 5.203049 5.070829 3.628581 6.191671 2.710813 2.523940 3.901868 1.475100 7.581026 4.559264 1.235924 0.000000 3.755644 2.936179 5.741297 5.035065 6.285282 4.918997 5.970154 7.098302 5.734632 7.288049 6.983259 4.834179 5.091804 0.000000 2.409020 2.480293 5.217913 4.873801 5.474811 5.129829 7.242414 8.459180 6.817045 6.280914 8.380180 5.432586 5.953511 1.542024 0.000000 4.941885 4.450801 7.188573 6.399380 7.605532 6.319616 6.480244 7.344061 6.355409 8.627595 6.926417 6.018777 6.028601 1.553756 2.547239 0.000000 9.392529 8.018796 9.419510 7.997601 10.326393 7.228978 3.075771 2.535587 3.733542 11.730580 1.475534 5.903019 4.851824 6.059443 7.528947 5.789032 0.000000 1.404821 1.250964 3.976349 3.949044 4.346754 4.244662 7.334693 8.709626 6.840736 5.023154 8.877032 4.923337 5.720474 2.549897 1.515834 3.912775 8.205173 0.000000 8.997921 7.676653 9.508685 8.169198 10.365491 7.453057 3.845355 3.608151 4.497080 11.712255 2.709084 6.262887 5.366933 5.439435 6.943205 4.947449 1.233954 7.775721 0.000000 8.718777 7.502788 9.807339 8.593572 10.589098 7.956750 5.013725 4.992716 5.629602 11.846329 4.189542 6.952060 6.245606 4.990609 6.470548 4.188097 2.714761 7.485092 1.480840 0.000000 6.220654 5.363160 7.977395 6.987779 8.559057 6.666716 5.682889 6.321565 5.797475 9.691903 5.785801 6.063707 5.793425 2.525877 3.871850 1.473908 4.521787 5.073048 3.564895 2.714554 0.000000 7.338885 6.283249 8.756613 7.645129 9.443084 7.159947 5.222756 5.600376 5.566249 10.642834 4.946115 6.345797 5.855167 3.603548 5.038979 2.707099 3.565204 6.140048 2.474169 1.481224 1.233361 0.000000 4.793601 4.463172 1.110057 2.183482 2.181227 2.840433 7.769011 9.240965 6.839478 2.822918 9.921432 4.202233 5.391893 6.701242 6.256769 8.175460 9.990487 4.966778 10.172740 10.565247 8.884924 9.594562 0.000000 3.184355 2.802470 1.110861 2.172698 2.187581 2.733358 7.549185 9.065335 6.785744 2.794739 9.630293 4.131563 5.333818 5.290166 4.692896 6.797167 9.439978 3.296393 9.414992 9.582454 7.648940 8.478534 1.773664 0.000000 3.506731 3.240926 2.183819 1.108151 2.780367 2.179549 6.029213 7.410558 4.970405 4.219060 7.694834 2.784628 3.689634 4.179608 3.976055 5.465635 7.546919 3.271446 7.604935 7.917507 6.138482 6.876199 3.099262 2.565574 0.000000 5.048158 4.709829 2.188772 1.107542 2.867793 2.190044 6.202114 7.533680 4.963330 4.306890 7.991473 2.776297 3.678264 5.847648 5.748996 7.102454 8.165944 4.948947 8.471442 9.035873 7.601128 8.178315 2.514709 3.094217 1.776419 0.000000 2.918239 4.075711 2.179859 2.785076 1.109699 4.203257 8.551354 9.931438 7.471335 2.185161 10.155022 5.201150 6.185695 5.582510 4.662416 6.800695 9.934584 3.710422 9.879320 10.000782 7.838307 8.786803 3.095109 2.560289 2.524156 3.174890 0.000000 4.624144 5.355676 2.179853 2.830210 1.108522 4.294317 8.785319 10.135582 7.567797 2.180094 10.482471 5.292432 6.278158 6.962169 6.255098 8.212135 10.507696 5.259292 10.649789 10.988003 9.086045 9.907961 2.520408 3.099515 3.112800 2.669821 1.771730 0.000000 4.313831 2.615735 2.785852 2.174681 4.194056 1.108437 5.179707 6.719495 4.658607 5.204267 7.419898 2.118101 3.247007 4.321594 4.507772 5.802736 7.274095 3.537612 7.337971 7.666955 6.224007 6.788371 3.187336 2.489068 2.506676 3.092312 4.331864 4.776729 0.000000 5.638752 4.289754 2.777779 2.184818 4.254696 1.109414 5.395100 6.874012 4.677231 5.266765 7.754181 2.121087 3.256392 5.961518 6.137691 7.382433 7.939907 5.127371 8.256030 8.837824 7.689531 8.124725 2.595661 3.006552 3.092614 2.554725 4.750755 4.511270 1.778858 0.000000 7.901645 6.141445 7.351370 6.029503 8.510224 4.930107 1.105951 2.181387 2.180980 9.820400 2.859384 3.675204 2.786055 5.112914 6.469921 5.560977 2.750606 6.671397 3.189859 4.155229 4.721909 4.269861 7.769971 7.298952 5.844979 6.326691 8.329937 8.782069 4.915846 5.492337 0.000000 8.719139 6.855556 7.401026 6.125900 8.696233 4.839658 1.106548 2.175808 2.177907 9.969434 3.549951 3.592550 2.725706 6.478094 7.676454 7.156727 4.064315 7.577364 4.781009 5.866443 6.446456 6.045868 7.569282 7.452949 6.254881 6.272961 8.738252 8.869559 5.024817 5.052228 1.777346 0.000000 10.414859 8.628217 9.609486 8.247921 10.798884 7.097076 2.171080 1.106898 3.532562 12.137657 2.179224 5.754510 4.687236 7.508943 8.927009 7.710800 2.823799 9.185559 3.733393 5.011640 6.601171 5.780610 9.892651 9.640278 8.168507 8.363302 10.687754 10.954533 7.213415 7.446117 2.515878 2.459745 0.000000 10.518634 8.920401 9.234757 7.797087 10.347237 6.790143 2.186855 1.109147 2.839609 11.754103 2.174144 5.359779 4.185333 7.978322 9.271324 8.293993 3.461604 9.430589 4.615333 6.040232 7.328821 6.643103 9.441195 9.468691 7.803670 7.679665 10.307020 10.326896 7.176985 7.062146 3.099390 2.526497 1.780662 0.000000 8.633532 7.300537 6.941083 5.467005 7.955979 4.688741 2.188146 2.790700 1.110083 9.397174 3.462694 3.262190 2.123845 6.785689 7.798129 7.411566 4.364654 7.747400 5.295770 6.539678 6.854625 6.582259 7.143213 7.346561 5.545629 5.195923 7.971655 7.834498 5.332767 4.995975 3.094134 2.556529 3.785032 2.582267 0.000000 7.703230 6.522871 6.781105 5.256328 7.652298 4.673631 2.190754 2.862339 1.108181 9.134540 2.857490 3.251757 2.114893 5.415779 6.523900 5.828633 3.248860 6.759305 3.961104 5.078158 5.230055 4.987906 7.249962 7.076931 4.979146 5.171522 7.424879 7.644796 5.116226 5.336882 2.510378 3.093204 3.870980 3.224453 1.777829 0.000000 4.498639 5.870301 3.541319 4.780116 2.206291 6.084197 10.824097 12.246822 9.752101 1.105340 12.581665 7.306993 8.395236 7.856913 6.737975 9.094110 12.415604 5.612806 12.372524 12.468048 10.228254 11.223557 3.837394 3.814327 4.897474 5.011030 2.529990 2.533276 6.183064 6.270922 10.652379 10.873944 12.980758 12.552600 10.150448 9.813028 0.000000 3.542526 4.541854 2.844264 4.271457 2.204822 5.259560 10.078129 11.569748 9.208707 1.108684 12.016132 6.615914 7.785098 6.942077 5.849271 8.302505 11.761435 4.509181 11.647923 11.668872 9.425835 10.420516 3.190561 2.607238 4.445041 4.854721 2.564371 3.111937 5.086351 5.432168 9.804563 10.038115 12.187160 11.963811 9.724834 9.373672 1.787282 0.000000 5.046996 5.728195 2.847707 4.298940 2.199057 5.335315 10.276803 11.743562 9.283599 1.106081 12.290224 6.687514 7.856621 8.095810 7.186641 9.494103 12.246713 5.856678 12.306607 12.525031 10.486785 11.381959 2.642967 3.149440 4.800191 4.533352 3.110793 2.544360 5.477042 5.228546 10.192280 10.153896 12.421673 11.977932 9.607684 9.543467 1.787816 1.781306 0.000000 11.095798 9.691559 10.558823 9.068038 11.504711 8.250890 3.546591 2.185765 4.177003 12.961967 1.108044 6.803627 5.599098 8.006011 9.423730 7.843493 2.121326 9.963926 3.265308 4.701698 6.622578 5.674354 10.980026 10.727912 8.783042 9.025124 11.236407 11.529231 8.501882 8.779020 3.848718 4.349650 2.477309 2.484226 4.282728 3.884759 13.661602 13.117496 13.364900 0.000000 9.753095 8.545939 9.106234 7.582288 9.947649 6.948161 2.917432 2.197621 2.900870 11.439578 1.108135 5.499101 4.296420 6.946475 8.242068 6.917292 2.114684 8.731604 3.242441 4.665268 5.908574 5.212344 9.567433 9.370390 7.257621 7.462691 9.661666 9.909508 7.312881 7.549446 3.293390 3.915802 3.095131 2.485425 3.044249 2.327215 12.086315 11.666357 11.866466 1.770160 0.000000 3.974718 3.058104 5.228333 4.288947 5.845518 4.156338 5.138374 6.303474 4.732174 7.017492 6.216605 3.892984 4.080794 1.105355 2.184262 2.187485 5.454836 2.830848 5.028080 4.877373 2.752648 3.625406 6.156153 4.956185 3.433041 4.994183 5.208063 6.396589 3.751905 5.235880 4.395577 5.688464 6.828085 7.111971 5.753943 4.396951 7.620227 6.824101 7.769702 7.275585 6.082413 0.000000 4.127884 2.731072 5.915385 5.281585 6.662495 4.877691 5.782337 6.955106 5.788015 7.579454 7.016815 4.832897 5.121967 1.103976 2.182057 2.191403 6.080251 2.765072 5.443811 4.971345 2.800619 3.700651 6.777338 5.325711 4.601270 6.180307 6.091322 7.413328 4.107931 5.824628 4.849772 6.152087 7.226870 7.874850 6.868387 5.643848 8.254079 7.138524 8.300918 8.029773 7.135503 1.769530 0.000000 2.487787 3.267627 5.306156 4.928799 5.292140 5.464022 7.631593 8.790250 7.023437 6.157683 8.578902 5.725208 6.203865 2.204701 1.105369 2.827094 7.770957 2.139300 7.225504 6.798260 4.185165 5.361638 6.399693 4.966142 3.912540 5.663089 4.340438 5.957726 5.032037 6.503949 6.938580 8.157032 9.360132 9.550659 7.942193 6.602936 6.463371 5.857318 7.138476 9.609590 8.309437 2.548516 3.111369 0.000000 2.795222 3.044004 6.061752 5.877723 6.253493 6.096263 8.096242 9.275067 7.794828 6.868123 9.166397 6.450375 6.968378 2.190428 1.110146 2.765410 8.202280 2.126595 7.490620 6.821930 4.163160 5.364502 7.080350 5.419220 5.024030 6.791035 5.430502 7.102942 5.372774 7.057921 7.246694 8.514334 9.660398 10.142600 8.806840 7.500089 7.269503 6.302078 7.794640 10.179702 9.100019 3.105352 2.564788 1.768924 0.000000 4.977563 4.942333 7.290338 6.485050 7.507469 6.639342 6.956265 7.764492 6.626526 8.564923 7.200866 6.333772 6.327033 2.187513 2.746437 1.109447 6.123857 4.191156 5.345977 4.665934 2.115333 3.241706 8.326955 7.019260 5.458489 7.082020 6.610066 8.025672 6.256704 7.737700 6.136314 7.715508 8.245375 8.651697 7.617131 5.964315 8.915637 8.328308 9.489240 8.099238 7.036727 2.559248 3.101612 2.569061 3.036580 0.000000 5.146923 4.760313 7.811300 7.182604 8.186298 7.100356 7.387180 8.238939 7.371396 9.064999 7.839161 6.925374 7.007797 2.186982 2.787903 1.109533 6.621218 4.178887 5.670696 4.694796 2.121316 3.260491 8.805351 7.300165 6.266501 7.963414 7.358897 8.881180 6.464683 8.133220 6.409476 8.006787 8.510333 9.227993 8.445436 6.890611 9.503809 8.624523 9.957776 8.717826 7.908636 3.099204 2.529584 3.180889 2.544479 1.775334 0.000000 9.140745 7.745735 10.265741 9.116814 11.139738 8.344621 5.298222 5.260901 6.152417 12.335076 4.676912 7.391711 6.729373 5.404242 6.894270 4.681450 3.255879 7.841113 2.123364 1.109199 3.256387 2.124107 10.982993 9.949319 8.504596 9.633074 10.594170 11.606642 7.953772 9.165248 4.378405 6.003953 5.049998 6.342321 7.072685 5.765225 13.009842 12.083445 12.981963 5.110129 5.339557 5.414402 5.167807 7.364246 7.144157 5.334694 5.010873 0.000000 9.415805 8.382497 10.666658 9.440194 11.353672 8.904825 5.916282 5.721120 6.449069 12.624307 4.691304 7.884972 7.144390 5.709801 7.111741 4.680663 3.258899 8.247442 2.125126 1.109267 3.257095 2.124408 11.463613 10.472851 8.702207 9.837842 10.702881 11.719436 8.650213 9.815970 5.142562 6.824249 5.757982 6.707807 7.293948 5.782431 13.185092 12.465755 13.347290 5.027690 5.088096 5.641792 5.811845 7.326446 7.403402 4.979820 5.107816 1.770431 0.000000 0.996565 2.399069 3.201757 3.905288 3.119667 4.631162 8.715522 10.162681 8.033682 3.313491 10.434091 5.716140 6.736045 4.492429 3.278672 5.795355 9.918690 1.974798 9.601701 9.407971 7.004367 8.074614 4.113765 2.501054 3.521245 4.829071 2.618232 4.175671 4.099991 5.258082 8.206264 8.840889 10.705563 10.757180 8.790023 8.042166 3.842428 2.645513 4.201910 11.537889 10.188184 4.614896 4.716791 3.447415 3.662264 5.897871 6.018525 9.790623 10.164660 0.000000 C20H28O2 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 0 272.21279999999985 AuxInfo=1/0/N:10,5,3,4,6,12,13,9,7,8,11,17,19,20,22,21,16,14,15,18,1,2/CRV:6.2,7.2,12.2,13.2,15.2,16.2,20.3,22.1/rA:50OO1CCCCCCCCCC2C2CCCC2C3C2CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s8;s6;s9s12;;s14;s14;s11;s1s2s15;s17;s19;s16;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3109464 0.1224190 0.0918796 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= 14562 LenP2D= 43532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.45D-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= 266 266 266 266 266 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.443109549404 -927.617656213198 -0.174546663794 -927.760886210486 -0.143229997288 -926.572623191876 1.188263018610 -927.824785077500 -1.252161885624 -927.939859326639 -0.115074249139 -927.943005799768 -0.003146473129 -927.944610568292 -0.001604768524 -927.944734682170 -0.000124113878 -927.944764286373 -0.000029604204 -927.944811703444 -0.000047417071 -927.944809180945 0.000002522499 -927.944812282233 -0.000003101288 -927.944812275364 0.000000006869 -927.944812297441 -0.000000022078 -927.944812301897 -0.000000004456 -927.944812302204 -0.000000000307 -927.944812302193 0.000000000011 -927.944812302206 -0.000000000012 -927.944812302 19 9.228010101249e+02 -5.411763724315e+03 1.934051541194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510985. IVT= 251506 IEndB= 251506 NGot= 2818572288 MDV= 2087688132 LenX= 2087688132 LenY= 2087611515 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= 2818571508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274093. 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= 1.59D-14 1.00D-09 XBig12= 3.29D+02 6.58D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.33D+02 3.16D+00. 150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 8.08D-01 7.86D-02. 150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.31D-04 1.03D-03. 68 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D-08 8.23D-06. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 7.38D-13 1.14D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 4.29D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.90D-15 Solved reduced A of dimension 674 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.302 -14.577 213.772 -1.154 -2.726 154.785 429.211 -39.856 352.771 -3.654 -3.689 276.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3728.700S 2017-07-20T13:09:44.000+02:00 -18.81587 -18.77390 -10.04481 -9.94452 -9.92413 -9.92409 -9.91736 -9.90700 -9.90600 -9.90295 -9.90092 -9.90087 -9.90084 -9.89893 -9.89743 -9.89059 -9.88752 -9.88721 -9.88630 -9.88527 -9.88381 -9.88221 -1.02165 -0.94185 -0.74627 -0.73812 -0.72763 -0.72542 -0.70006 -0.69200 -0.68510 -0.65271 -0.63782 -0.62352 -0.60432 -0.58322 -0.57871 -0.53976 -0.53112 -0.51799 -0.51263 -0.46466 -0.44915 -0.44238 -0.43513 -0.42779 -0.42225 -0.41882 -0.41594 -0.40521 -0.40443 -0.40114 -0.39559 -0.39440 -0.38530 -0.37463 -0.36313 -0.35936 -0.35628 -0.35524 -0.35263 -0.34410 -0.33574 -0.33516 -0.32299 -0.31427 -0.30308 -0.30226 -0.29372 -0.29330 -0.28672 -0.28449 -0.28310 -0.28219 -0.27322 -0.23951 -0.22902 -0.22705 -0.21517 -0.21191 -0.20149 -0.20071 -0.05839 0.00821 0.01387 0.01931 0.02792 0.03545 0.03694 0.04242 0.07019 0.08097 0.08573 0.08929 0.09660 0.10362 0.11035 0.11257 0.11389 0.12429 0.12943 0.13155 0.13569 0.14098 0.14325 0.14939 0.15230 0.15358 0.15955 0.16479 0.16899 0.17044 0.17173 0.17559 0.18127 0.18131 0.18501 0.18549 0.18935 0.19345 0.19501 0.19956 0.20462 0.20886 0.21357 0.21605 0.21957 0.22544 0.22602 0.23156 0.23896 0.24005 0.24239 0.24941 0.25056 0.25572 0.25735 0.26171 0.27497 0.27639 0.27974 0.28222 0.28465 0.28890 0.29163 0.29671 0.30265 0.30853 0.31599 0.31765 0.31967 0.32498 0.33612 0.34405 0.34922 0.35759 0.35880 0.36367 0.37504 0.38151 0.39038 0.39822 0.40291 0.40581 0.41928 0.42249 0.42931 0.43214 0.43675 0.44756 0.45582 0.46236 0.46718 0.47885 0.48627 0.49252 0.49582 0.50731 0.51693 0.51935 0.52791 0.53989 0.54662 0.56125 0.57194 0.58205 0.59334 0.60778 0.62540 0.63040 0.63679 0.64486 0.65272 0.67671 0.69405 0.71338 0.71903 0.75232 0.76955 0.79549 0.80917 0.82137 0.84775 0.86663 0.87700 0.88131 0.89643 0.90214 0.91485 0.92523 0.93199 0.93835 0.93935 0.95066 0.96693 0.98507 0.99327 1.00029 1.01017 1.01610 1.02747 1.03696 1.04753 1.05751 1.08079 1.08954 1.09300 1.10238 1.10713 1.12115 1.12426 1.13306 1.13813 1.16696 1.16835 1.17512 1.18811 1.19596 1.21059 1.22796 1.23819 1.25476 1.26235 1.27522 1.29998 1.31497 1.33244 1.35199 1.36196 1.41415 1.43096 1.48206 1.62516 1.70830 22.33618 22.40394 22.41312 22.45818 22.52851 22.55042 22.55857 22.59995 22.61300 22.63339 22.64811 22.65198 22.65758 22.66689 22.67580 22.68301 22.70172 22.84488 22.87089 22.87658 41.46363 41.53561 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.421283 -0.242762 -0.350173 -0.360779 -0.380571 -0.476197 -0.375223 -0.391440 -0.473081 -0.689547 -0.499089 -0.039812 -0.057745 -0.365315 -0.467497 -0.461788 0.023555 0.188233 -0.014373 -0.558473 -0.012811 -0.001980 0.195680 0.189636 0.197898 0.211201 0.200404 0.206301 0.264076 0.221306 0.236329 0.214309 0.217602 0.196118 0.221074 0.241024 0.221365 0.188140 0.217292 0.230214 0.235467 0.238399 0.241117 0.250815 0.245298 0.229119 0.227719 0.254704 0.254214 0.381329 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 C C C C C C C C C C C C C C C C C C C C -0.039954 -0.242762 0.035143 0.048320 0.026135 0.009185 0.075415 0.022280 -0.010984 -0.062750 -0.033408 -0.039812 -0.057745 0.114201 0.028616 -0.004949 0.023555 0.188233 -0.014373 -0.049556 -0.012811 -0.001980 0.00000 -1.49073053e-01 3.03714857e-01 -3.61472135e-01 2.91301894e+02 -1.45766799e+01 2.13771897e+02 -1.15424008e+00 -2.72594231e+00 1.54784799e+02 -5.6584 -0.0002 0.0003 0.0004 3.2866 5.3732 12.0890 19.8414 21.3739 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 11.1449 19.8353 21.3533 29.7469 39.5866 41.7142 53.7737 61.0734 69.6457 76.8177 83.4342 90.7286 96.2234 104.8312 111.1903 138.2838 140.9900 164.2660 170.8239 201.4456 211.7877 225.6354 233.2219 253.9735 258.9600 284.1429 313.2910 335.3877 343.4242 353.8352 363.4520 389.1359 396.0954 444.9417 471.5021 499.6328 509.3401 525.9554 561.2712 592.5956 649.8278 703.7850 727.2749 735.8666 747.6280 750.9846 770.8086 783.8799 818.1975 832.9609 837.8740 869.3178 880.2073 891.7227 911.3501 928.6561 954.1180 995.6229 1011.4601 1028.7725 1042.0278 1045.3999 1056.2188 1060.2127 1077.4307 1083.0476 1085.1064 1107.9501 1109.7642 1134.7309 1148.2233 1151.8817 1165.1295 1173.5030 1179.2802 1199.7178 1202.2972 1233.8333 1235.7628 1247.5039 1255.4806 1261.0524 1271.4932 1272.2246 1283.1190 1288.1330 1289.0625 1294.4727 1305.6044 1306.9118 1320.2364 1336.9248 1339.6265 1347.2821 1350.5218 1352.8378 1369.7712 1389.0209 1440.8061 1448.0242 1457.0904 1458.9911 1460.5656 1463.4372 1465.2782 1466.5049 1470.7509 1472.3320 1474.7213 1479.1577 1480.8482 1491.2637 1661.1466 2275.3457 2284.5751 2290.9582 2951.1547 2957.1209 2958.9222 2959.6457 2961.8863 2963.3334 2967.3274 2971.2917 2979.1764 2979.6834 2981.3560 2992.1088 2997.6015 2999.6099 3003.3876 3006.5304 3009.2497 3017.0880 3017.1638 3020.4225 3042.2758 3046.9115 3047.1591 3057.1464 3061.2295 3074.1173 3085.1731 3502.6040 4.3582 4.5899 4.2244 4.2465 3.7389 4.8673 6.4720 3.3430 3.4084 2.1019 2.4670 2.4976 3.9844 3.3871 1.7175 4.1263 2.1737 3.6571 3.3627 2.8006 2.6528 1.1641 2.7355 4.0419 5.4155 2.9037 3.8272 3.7710 3.5698 4.6844 3.4871 3.3998 4.5829 4.7022 5.3442 3.2624 3.1345 2.8873 4.4584 3.1961 1.4389 1.8940 1.0705 1.1735 1.8571 1.1310 3.7158 3.4639 1.8337 1.2214 1.4663 4.1702 2.5638 1.8699 1.8266 2.0147 1.2173 3.9742 3.5917 1.8587 3.2445 3.0477 2.5202 2.0227 2.3826 2.2465 2.6417 1.5780 1.9536 3.0517 1.1980 1.3397 2.4492 1.4608 1.5943 1.5159 1.0753 1.3780 1.2954 1.2510 1.2311 1.2356 1.3988 1.2831 1.0794 1.1305 1.1503 1.1773 1.5350 1.2859 1.4503 1.6087 1.4551 1.3747 1.5014 1.6225 1.7762 1.2153 1.0870 1.0746 1.0762 1.0797 1.0793 1.0829 1.0848 1.0749 1.0929 1.0450 1.0587 1.0728 1.0902 1.0944 8.2020 11.7048 11.6857 11.7303 1.0589 1.0595 1.0581 1.0581 1.0587 1.0390 1.0605 1.0595 1.0648 1.0613 1.0594 1.0972 1.0623 1.0989 1.0998 1.0972 1.0986 1.0812 1.0792 1.1015 1.0999 1.0955 1.1026 1.0997 1.1038 1.0998 1.1034 1.0640 0.0003 0.0011 0.0011 0.0022 0.0035 0.0050 0.0110 0.0073 0.0097 0.0073 0.0101 0.0121 0.0217 0.0219 0.0125 0.0465 0.0255 0.0581 0.0578 0.0670 0.0701 0.0349 0.0877 0.1536 0.2140 0.1381 0.2213 0.2499 0.2481 0.3455 0.2714 0.3033 0.4236 0.5485 0.7000 0.4798 0.4791 0.4706 0.8275 0.6613 0.3580 0.5527 0.3336 0.3744 0.6116 0.3758 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