Gaussian 09 GINC-KIMIK2066 CBGUSER 000089429 EM64L-G09RevD.01 17-Jun-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,4,2,8,3,5,1/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s12;s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6075.inp" -scrdir="/scratch/" chk=000089429.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089429 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 39 3 4 16 17 5 18 19 6 20 21 8 22 7 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 40 41 42 43 44 45 1.4296 0.9724 1.5314 1.5303 1.0957 1.0964 1.5336 1.0981 1.0966 1.5328 1.0967 1.0969 1.5355 1.0966 1.5325 1.0976 1.0975 1.5306 1.097 1.0967 1.5329 1.0984 1.0967 1.532 1.0968 1.0972 1.5296 1.0957 1.0966 1.5291 1.0971 1.0972 1.5204 1.0962 1.0962 1.521 1.096 1.0961 1.0946 1.0947 1.0944 1.0946 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 1 1 1 3 3 8 4 4 4 7 7 23 6 6 6 9 9 25 5 5 5 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 40 40 41 13 13 13 43 43 44 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 39 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 3 8 22 8 22 22 7 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 40 41 42 41 42 42 43 44 45 44 45 45 107.5414 113.3122 109.4676 109.6565 108.066 109.2567 106.8696 116.0233 107.6441 109.0364 108.3139 109.016 106.3807 113.4511 109.3071 109.2112 109.156 108.7323 106.7657 107.0307 109.4537 106.8649 115.5201 108.3827 109.2364 115.9488 108.4248 108.6594 108.4755 108.622 106.2928 113.3317 108.787 109.1886 109.1681 109.376 106.7792 114.1258 108.0509 110.2713 108.8626 110.3734 104.6898 113.2979 109.323 109.0113 109.3086 108.9142 106.7777 111.1351 109.97 109.4389 109.2145 109.6679 107.3346 113.3465 108.965 109.0657 109.4379 109.0667 106.747 111.4947 109.8308 109.8995 109.2441 109.0354 107.2346 111.389 109.7981 109.7586 109.2833 109.2553 107.2621 110.9896 111.0034 110.2653 108.3077 108.0847 108.0843 111.009 110.999 110.2382 108.3212 108.0845 108.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 1 3 3 3 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 8 22 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 1 8 22 1 8 22 1 8 22 7 23 24 7 23 24 7 23 24 10 27 28 10 27 28 10 27 28 9 25 26 9 25 26 9 25 26 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 176.4908 -57.6312 60.5457 177.3507 -61.1675 53.8443 56.6551 178.1369 -66.8513 -60.2875 61.1943 176.2061 -176.2677 61.661 -54.8102 -54.7823 -176.8536 66.6752 61.1487 -60.9227 -177.3939 65.1046 -57.0506 -179.964 -56.0197 -178.175 58.9116 -171.3784 66.4664 -56.447 178.82 56.5721 -58.5536 -59.0246 178.7274 63.6017 57.0949 -65.153 179.7212 175.9147 54.6803 -59.1915 -63.2332 175.5324 61.6606 59.227 -62.0074 -175.8792 -177.7696 -56.1397 60.0441 -55.5485 66.0814 -177.7348 59.5844 -178.7857 -62.6018 176.7593 -61.0663 55.3155 55.3431 177.5175 -66.1007 -61.1588 61.0156 177.3974 -176.2201 62.7233 -54.9494 -55.4365 -176.4931 65.8343 58.9403 -62.1163 -179.789 -176.9413 60.9455 -55.2309 60.8763 -61.2369 -177.4133 -55.4431 -177.5563 66.2674 178.5375 -60.2256 57.5173 -59.9631 61.2737 179.0166 57.4011 178.6379 -63.6192 -179.482 59.3235 -58.3495 -57.6326 -178.827 63.5 58.8081 -62.3863 179.9407 60.1972 -60.3126 179.938 -61.3806 178.1096 58.3602 -178.2795 61.2106 -58.5387 60.2694 -60.2676 -179.9952 -178.2362 61.2268 -58.5007 -61.1567 178.3063 58.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 270 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 9153 LenP2D= 28315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.20D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00232 0.00307 0.00327 0.00341 0.00352 0.00355 0.00362 0.00376 0.00395 0.00432 0.00491 0.00496 0.00857 0.03347 0.03430 0.03434 0.03439 0.03447 0.03451 0.03498 0.03538 0.03544 0.03558 0.03831 0.04126 0.04702 0.04776 0.04790 0.04798 0.04800 0.04804 0.04807 0.04828 0.04866 0.04888 0.04915 0.05037 0.05535 0.05551 0.05610 0.05656 0.07849 0.08300 0.08406 0.08441 0.08449 0.08457 0.08465 0.08468 0.08470 0.08501 0.08589 0.08814 0.12022 0.12228 0.12253 0.12276 0.12285 0.12295 0.12301 0.12304 0.12342 0.12381 0.12613 0.15962 0.15981 0.16000 0.16000 0.16012 0.16090 0.16591 0.17310 0.20242 0.21003 0.21840 0.21894 0.21905 0.21911 0.21914 0.21940 0.22089 0.22240 0.22987 0.24154 0.29114 0.29181 0.29198 0.29214 0.29230 0.29388 0.29417 0.29483 0.29656 0.29718 0.30349 0.30455 0.31694 0.33743 0.33878 0.33940 0.33958 0.33983 0.33999 0.34006 0.34011 0.34025 0.34031 0.34047 0.34050 0.34066 0.34090 0.34101 0.34111 0.34115 0.34124 0.34154 0.34174 0.34197 0.34245 0.34258 0.34278 0.34291 0.34298 0.34306 0.34586 0.35385 0.43702 0.53219 RFO step: Lambda=-1.59581544D-07. 1 2 3 0.00584011 0.00002494 0.00000000 0.00001933 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.80369 1.87277 2.91937 2.92009 2.09712 2.09151 2.91094 2.09369 2.09508 2.92013 2.09800 2.09956 2.92073 2.10721 2.92035 2.09855 2.09769 2.92047 2.09843 2.09820 2.92087 2.10252 2.09210 2.92054 2.09816 2.09846 2.92110 2.09526 2.09926 2.92122 2.09833 2.09834 2.91719 2.09621 2.09632 2.91815 2.09642 2.09633 2.09079 2.09100 2.08916 2.09113 2.09098 2.08959 1.89612 1.96066 1.92270 1.89708 1.89975 1.91692 1.86429 2.00817 1.90268 1.92025 1.86827 1.89862 1.85957 1.97781 1.90457 1.91112 1.90616 1.90655 1.85350 1.84027 1.92911 1.90148 2.01385 1.88842 1.88797 1.97821 1.90783 1.90534 1.90659 1.90798 1.85377 1.97974 1.90656 1.90645 1.90682 1.90661 1.85341 1.98694 1.89140 1.90478 1.89543 1.92354 1.85699 1.97892 1.90660 1.90715 1.90687 1.90649 1.85362 1.97165 1.91394 1.91226 1.90400 1.90342 1.85488 1.97898 1.90804 1.90760 1.90576 1.90580 1.85346 1.97108 1.90536 1.90469 1.91238 1.91271 1.85392 1.97286 1.90488 1.90501 1.91169 1.91153 1.85408 1.93746 1.93817 1.94547 1.87804 1.88079 1.88110 1.93675 1.93687 1.94715 1.87771 1.88124 1.88132 -3.10115 -0.91366 1.15856 -3.01855 -0.92025 1.11304 1.14355 -3.04134 -1.00805 -0.89357 1.20473 -3.04517 -3.13523 1.01997 -1.00198 -1.00108 -3.12907 1.13217 1.03432 -1.09366 -3.11560 1.14874 -0.98511 -3.10204 -0.96838 -3.10223 1.06402 -2.97138 1.17796 -0.93898 3.14156 1.01039 -1.01047 -1.01452 3.13749 1.11663 1.00576 -1.12541 3.13691 3.11697 1.00610 -1.00928 -1.08062 3.09169 1.07632 1.03655 -1.07432 -3.08969 3.13364 -1.01795 1.00239 -1.01768 1.11392 3.13426 1.00396 3.13556 -1.12728 3.13249 -1.01957 1.00144 1.00104 3.13216 -1.13001 -1.01954 1.11158 3.13259 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0.00005 0.00002 0.00008 0.00003 -0.00039 -0.00043 -0.00041 -0.00041 -0.00044 -0.00043 -0.00039 -0.00042 -0.00041 0.00072 0.00069 0.00066 0.00067 0.00064 0.00061 0.00069 0.00066 0.00063 0.00068 0.00072 0.00069 0.00072 0.00076 0.00073 0.00074 0.00077 0.00075 0.00009 0.00011 0.00020 0.00013 0.00014 0.00023 0.00015 0.00016 0.00025 0.00034 0.00030 0.00032 0.00029 0.00024 0.00027 0.00031 0.00026 0.00029 0.00048 0.00051 0.00045 0.00047 0.00050 0.00043 0.00039 0.00042 0.00035 0.00036 0.00030 0.00040 0.00041 0.00035 0.00045 0.00036 0.00030 0.00040 -0.00026 -0.00023 -0.00026 -0.00026 -0.00023 -0.00026 -0.00024 -0.00021 -0.00024 0.00034 0.00038 0.00037 0.00035 0.00039 0.00039 0.00032 0.00037 0.00036 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 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-0.00063 -0.00066 -0.00069 -0.00061 -0.00064 -0.00066 -0.00298 -0.00280 -0.00285 -0.00283 -0.00265 -0.00269 -0.00285 -0.00267 -0.00272 0.00032 0.00033 0.00026 0.00035 0.00036 0.00029 0.00039 0.00040 0.00033 -0.00134 -0.00144 -0.00148 -0.00146 -0.00156 -0.00160 -0.00142 -0.00152 -0.00156 -0.00269 -0.00255 -0.00252 -0.00251 -0.00237 -0.00234 -0.00250 -0.00237 -0.00233 0.00046 0.00045 0.00049 0.00046 0.00044 0.00049 0.00051 0.00050 0.00054 -0.00099 -0.00111 -0.00107 -0.00110 -0.00122 -0.00118 -0.00109 -0.00121 -0.00117 0.00020 0.00021 0.00017 0.00024 0.00025 0.00021 0.00019 0.00020 0.00016 -0.00177 -0.00171 -0.00172 -0.00163 -0.00157 -0.00158 -0.00161 -0.00155 -0.00156 -0.00007 -0.00006 -0.00007 -0.00009 -0.00007 -0.00009 -0.00008 -0.00006 -0.00007 -0.00040 -0.00041 -0.00038 -0.00044 -0.00045 -0.00042 -0.00047 -0.00048 -0.00045 2.80373 1.87279 2.91937 2.92008 2.09712 2.09150 2.91094 2.09368 2.09508 2.92012 2.09800 2.09957 2.92072 2.10721 2.92037 2.09854 2.09766 2.92046 2.09843 2.09820 2.92086 2.10253 2.09209 2.92056 2.09814 2.09846 2.92108 2.09527 2.09927 2.92120 2.09833 2.09833 2.91717 2.09621 2.09632 2.91817 2.09643 2.09631 2.09079 2.09100 2.08915 2.09113 2.09096 2.08958 1.89597 1.96064 1.92273 1.89706 1.89960 1.91709 1.86429 2.00822 1.90266 1.92026 1.86836 1.89849 1.85956 1.97788 1.90467 1.91099 1.90613 1.90653 1.85350 1.84029 1.92914 1.90141 2.01382 1.88846 1.88798 1.97814 1.90784 1.90536 1.90648 1.90811 1.85379 1.97982 1.90639 1.90655 1.90681 1.90662 1.85341 1.98684 1.89143 1.90480 1.89546 1.92353 1.85703 1.97889 1.90665 1.90715 1.90696 1.90638 1.85363 1.97168 1.91396 1.91225 1.90399 1.90343 1.85483 1.97901 1.90812 1.90746 1.90579 1.90580 1.85346 1.97108 1.90537 1.90467 1.91238 1.91275 1.85389 1.97287 1.90487 1.90506 1.91164 1.91155 1.85407 1.93745 1.93818 1.94548 1.87802 1.88080 1.88110 1.93678 1.93679 1.94715 1.87774 1.88125 1.88134 -3.10041 -0.91292 1.15927 -3.02016 -0.92172 1.11155 1.14211 -3.04263 -1.00936 -0.89500 1.20344 -3.04648 -3.13686 1.01825 -1.00367 -1.00279 -3.13086 1.13040 1.03262 -1.09545 -3.11738 1.14819 -0.98570 -3.10265 -0.96901 -3.10289 1.06334 -2.97198 1.17732 -0.93964 3.13858 1.00759 -1.01332 -1.01735 3.13484 1.11394 1.00291 -1.12808 3.13420 3.11729 1.00643 -1.00902 -1.08027 3.09205 1.07661 1.03695 -1.07392 -3.08936 3.13229 -1.01939 1.00091 -1.01914 1.11236 3.13266 1.00254 3.13404 -1.12884 3.12980 -1.02212 0.99892 0.99853 3.12979 -1.13235 -1.02204 1.10922 3.13026 -3.02598 1.12939 -0.90011 -0.91737 -3.04518 1.20850 1.11053 -1.01728 -3.04679 3.13473 1.00382 -1.01801 1.00365 -1.12726 3.13409 -1.01714 3.13513 1.11330 -3.12704 -0.99506 1.02421 -0.99363 1.13835 -3.12557 1.02533 -3.12588 -1.10661 3.13229 1.00042 -1.01901 -1.01869 3.13262 1.11320 1.00093 -1.13095 3.13282 1.04537 -1.04315 -3.14092 -1.08266 3.11200 1.01423 -3.11041 1.08425 -1.01352 1.03777 -1.04903 3.13590 -3.11734 1.07904 -1.01921 -1.09048 3.10590 1.00765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.029252 0.005842 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.049054e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 39 3 4 16 17 5 18 19 6 20 21 8 22 7 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 40 41 42 43 44 45 1.4836 0.991 1.5449 1.5452 1.1098 1.1068 1.5404 1.1079 1.1087 1.5453 1.1102 1.111 1.5456 1.1151 1.5454 1.1105 1.11 1.5454 1.1104 1.1103 1.5457 1.1126 1.1071 1.5455 1.1103 1.1105 1.5458 1.1088 1.1109 1.5458 1.1104 1.1104 1.5437 1.1093 1.1093 1.5442 1.1094 1.1093 1.1064 1.1065 1.1055 1.1066 1.1065 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 1 1 1 3 3 8 4 4 4 7 7 23 6 6 6 9 9 25 5 5 5 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 40 40 41 13 13 13 43 43 44 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 39 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 3 8 22 8 22 22 7 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 40 41 42 41 42 42 43 44 45 44 45 45 108.6394 112.3376 110.1627 108.6946 108.8476 109.8317 106.8162 115.0599 109.0155 110.0224 107.0438 108.7826 106.5455 113.3202 109.1238 109.4992 109.2149 109.2372 106.1978 105.4399 110.53 108.9469 115.3851 108.1983 108.1729 113.3433 109.3105 109.1677 109.2394 109.3192 106.2132 113.4309 109.2377 109.2314 109.253 109.2408 106.1925 113.8435 108.369 109.1357 108.6001 110.2108 106.3977 113.384 109.2399 109.2719 109.2555 109.234 106.2047 112.9674 109.6605 109.5646 109.0913 109.0577 106.2766 113.3871 109.3228 109.2976 109.192 109.1942 106.1956 112.9344 109.1691 109.131 109.5712 109.5903 106.2217 113.0365 109.1416 109.149 109.5315 109.5228 106.231 111.008 111.049 111.4675 107.6037 107.7616 107.7791 110.9677 110.9744 111.5636 107.5847 107.7871 107.7916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 1 3 3 3 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 8 22 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 1 8 22 1 8 22 1 8 22 7 23 24 7 23 24 7 23 24 10 27 28 10 27 28 10 27 28 9 25 26 9 25 26 9 25 26 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -177.6829 -52.3487 66.3806 -172.9501 -52.7263 63.7724 65.5204 -174.2558 -57.7571 -51.1977 69.0261 -174.4753 -179.6357 58.4397 -57.409 -57.3579 -179.2824 64.8688 59.2623 -62.6623 -178.511 65.8181 -56.4425 -177.7339 -55.4839 -177.7446 60.964 -170.2473 67.4921 -53.7993 179.9984 57.8911 -57.8957 -58.1279 179.7648 63.978 57.626 -64.4813 179.7319 178.5891 57.645 -57.8273 -61.9149 177.141 61.6688 59.3902 -61.5538 -177.0261 179.5442 -58.3241 57.4329 -58.3089 63.8228 179.5798 57.5227 179.6544 -64.5887 179.4785 -58.4171 57.3783 57.3553 179.4598 -64.7449 -58.4154 63.6891 179.4844 -173.4024 64.6839 -51.6009 -52.5875 -174.5012 69.214 63.5994 -58.3144 -174.5991 179.6636 57.5783 -58.2667 57.5678 -64.5175 179.6375 -58.2152 179.6996 63.8546 -179.1775 -57.0252 58.673 -56.9444 65.208 -179.0938 58.7361 -179.1115 -63.4133 179.5686 57.4177 -58.2863 -58.2733 179.5757 63.8717 57.4413 -64.7096 179.5864 59.8996 -59.7647 -179.9576 -62.0269 178.3088 58.1159 -178.209 62.1266 -58.0662 59.4828 -60.0818 179.6953 -178.5849 61.8505 -58.3724 -62.4527 177.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,4,2,8,3,5,1/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s12;s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010807 0.000000 2.383269 1.531432 0.000000 4.412344 1.530331 2.557755 0.000000 1.429628 2.599608 1.533580 3.954638 0.000000 5.444259 2.560896 3.929961 1.532752 5.157748 0.000000 6.854593 3.955691 5.154797 2.598745 6.513120 1.532488 0.000000 2.421516 3.155839 2.595883 4.562700 1.535487 5.512277 6.929090 0.000000 7.956099 5.118163 6.463934 3.954543 7.712596 2.559147 1.530597 7.964507 0.000000 3.807412 3.814190 3.177500 4.922416 2.575189 5.896851 7.156295 1.532888 8.218070 0.000000 9.343957 6.465521 7.707224 5.154877 9.042715 3.929377 2.558206 9.345791 1.531957 9.488885 0.000000 4.942863 4.958481 4.599399 6.047178 3.917202 6.774426 8.029270 2.525929 8.906311 1.529610 10.187504 0.000000 10.499454 7.670490 9.003615 6.477401 10.259769 5.114508 3.926153 10.441371 2.557696 10.602405 1.529131 11.158988 0.000000 6.272906 5.974629 5.563591 6.827263 5.093981 7.549405 8.631054 3.880221 9.504208 2.521044 10.653564 1.520414 11.619354 0.000000 11.832751 8.966095 10.221510 7.672307 11.546159 6.416958 5.077278 11.781539 3.899914 11.865309 2.519582 12.448298 1.521043 12.812107 0.000000 3.390087 1.095661 2.159670 2.140637 2.828990 2.742950 4.186244 2.804351 5.160764 3.310926 6.558781 4.208866 7.647687 5.228841 8.994600 0.000000 2.714624 1.096444 2.162666 2.156585 2.859292 2.811337 4.252600 3.497152 5.262497 4.487125 6.673581 5.554860 7.795396 6.726977 9.141826 1.760653 0.000000 2.576858 2.137891 1.098111 2.784255 2.148498 4.223262 5.298412 3.513823 6.680566 4.162411 7.842102 5.627577 9.199902 6.563680 10.354720 3.048512 2.471167 0.000000 3.328685 2.154860 1.096629 2.748524 2.156481 4.170393 5.220408 2.891822 6.586802 2.905098 7.720106 4.358910 9.058433 5.054780 10.200393 2.526175 3.061897 1.757175 0.000000 4.551640 2.157417 2.812863 1.096694 4.261852 2.157602 2.841231 5.166523 4.269487 5.630574 5.321228 6.880513 6.715629 7.679725 7.815377 3.048649 2.486828 2.591285 3.095833 0.000000 4.953910 2.156366 2.758355 1.096935 4.197058 2.152325 2.820246 4.696531 4.230634 4.709161 5.254467 5.826017 6.627147 6.381246 7.719040 2.506229 3.059755 3.086703 2.493837 1.760692 0.000000 2.038651 3.514298 2.148300 4.705155 1.096628 6.035501 7.300025 2.160987 8.583898 2.813231 9.848698 4.200566 11.126400 5.212569 12.359744 3.814936 3.836669 2.449010 2.442989 4.881502 4.803990 0.000000 5.623678 2.763733 4.174811 2.148858 5.230192 1.097630 2.149285 5.270408 2.754349 5.532193 4.171926 6.197476 5.173115 6.924777 6.541158 2.490813 3.119739 4.714592 4.330039 3.054556 2.497209 6.163842 0.000000 5.297578 2.782738 4.227146 2.151801 5.303413 1.097502 2.151088 5.715063 2.787965 6.351968 4.228303 7.214947 5.260795 8.150233 6.627949 3.054411 2.585389 4.420386 4.713684 2.496200 3.053059 6.243736 1.756481 0.000000 7.209453 4.233170 5.250069 2.813983 6.657588 2.152822 1.096964 7.016034 2.156069 7.010184 2.762007 7.865909 4.179591 8.285132 5.156517 4.384372 4.770551 5.453371 5.083611 3.146054 2.590855 7.357099 2.504920 3.052973 0.000000 6.983232 4.270331 5.327277 2.849377 6.745567 2.157802 1.096709 7.378938 2.158544 7.699743 2.810248 8.709461 4.244156 9.355019 5.228601 4.743711 4.456819 5.242157 5.454098 2.652490 3.169676 7.459801 3.054947 2.489173 1.760881 0.000000 2.609932 4.126263 3.510253 5.587733 2.146953 6.504072 7.955121 1.098396 8.949204 2.155206 10.361549 2.717460 11.420595 4.131179 12.788523 3.802869 4.285634 4.287157 3.872194 6.133292 5.777547 2.480414 6.254364 6.608105 8.087776 8.385943 0.000000 2.678531 2.861386 2.873760 4.284412 2.174210 4.963869 6.437274 1.096651 7.318813 2.173213 8.756034 2.767868 9.750745 4.189364 11.142852 2.260652 3.064867 3.842985 3.308749 5.008861 4.554602 3.072242 4.603346 5.076532 6.620423 6.973253 1.737824 0.000000 7.887132 5.261912 6.676484 4.256884 7.841162 2.809718 2.157943 8.138706 1.096813 8.581551 2.158952 9.277699 2.807304 10.017946 4.204787 5.364216 5.175369 6.831781 6.969492 4.469267 4.773429 8.760810 3.104992 2.590716 3.060544 2.489902 9.058399 7.429212 0.000000 8.031630 5.180731 6.571822 4.198570 7.713536 2.760369 2.154195 7.751322 1.097155 7.915579 2.154137 8.432592 2.759198 8.976889 4.176717 4.989052 5.391303 6.959294 6.647616 4.755776 4.386520 8.626713 2.500366 3.082329 2.516554 3.059640 8.720246 7.032600 1.761100 0.000000 4.164108 3.338669 2.880277 4.186675 2.850699 5.141236 6.288579 2.167417 7.372462 1.095743 8.574026 2.154892 9.713708 2.756070 10.928159 2.808768 4.205011 3.900700 2.361773 4.961889 3.813551 3.204805 4.764889 5.738745 6.045658 6.866753 3.065212 2.523143 7.830249 7.073332 0.000000 4.077157 4.451056 3.473725 5.494753 2.783276 6.635013 7.829485 2.161286 8.995910 1.096607 10.210190 2.161333 11.397328 2.743081 12.608777 4.151868 5.140922 4.285236 3.062278 6.064412 5.198301 2.574708 6.381779 7.121127 7.621324 8.282048 2.519025 3.073943 9.390232 8.765438 1.766137 0.000000 9.479563 6.699701 7.863567 5.320538 9.252444 4.240862 2.802765 9.722997 2.154757 9.942881 1.097109 10.767104 2.158347 11.281634 2.739478 6.962669 6.842124 7.844903 7.919139 5.258852 5.483651 10.009802 4.727664 4.436952 3.103750 2.608580 10.735529 9.194093 2.486402 3.056440 9.042838 10.600435 0.000000 9.567029 6.600964 7.730561 5.230161 9.106019 4.180021 2.760003 9.370455 2.156127 9.339589 1.097208 10.022017 2.153662 10.339487 2.743111 6.650393 6.978712 7.906984 7.587372 5.454117 5.097814 9.848621 4.337547 4.723959 2.509397 3.108149 10.423505 8.853713 3.060672 2.516116 8.358731 10.010534 1.761030 0.000000 5.098128 4.784024 4.770417 5.841108 4.225062 6.335833 7.604532 2.768831 8.328827 2.163110 9.641459 1.096209 10.507264 2.147555 11.835434 3.871449 5.307866 5.849886 4.646116 6.767229 5.706284 4.748977 5.636759 6.726068 7.505456 8.367264 3.054855 2.558232 8.661703 7.768939 2.495088 3.068274 10.286743 9.528587 0.000000 5.012426 5.611963 5.149693 6.839934 4.172379 7.595361 8.921706 2.748270 9.793234 2.163996 11.122817 1.096224 12.079944 2.144895 13.404315 4.925947 6.065640 6.113222 5.044802 7.613522 6.716744 4.346480 7.052589 7.931032 8.829040 9.564256 2.480271 3.081038 10.088745 9.333207 3.064083 2.518741 11.681157 11.010614 1.765068 0.000000 10.562765 7.714714 9.078077 6.627459 10.259954 5.224549 4.210032 10.279954 2.801611 10.363091 2.162104 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2.179945 7.803267 2.815628 8.932757 4.255376 9.613010 5.282296 4.775514 4.455569 5.089190 5.508763 2.579036 3.124462 7.382319 3.095410 2.538650 1.775818 0.000000 2.704575 4.142774 3.538800 5.653893 2.170382 6.591009 8.057066 1.112607 9.116180 2.173475 10.546663 2.753637 11.666711 4.210435 13.067980 3.916619 4.162110 4.308468 3.898890 6.119271 5.944980 2.491415 6.445454 6.610122 8.261964 8.388918 0.000000 2.715870 2.826748 2.871974 4.323514 2.176306 5.022468 6.526606 1.107094 7.472778 2.190221 8.936684 2.863138 9.990163 4.284336 11.418385 2.342525 2.866013 3.839278 3.327148 4.981241 4.699270 3.085524 4.763076 5.046049 6.778344 6.979190 1.777361 0.000000 7.743858 5.286380 6.683503 4.254633 7.834523 2.816441 2.179920 8.217222 1.110300 8.734227 2.180152 9.565178 2.809537 10.323144 4.252012 5.457806 5.187928 6.772993 7.075847 4.440306 4.789314 8.768299 3.147235 2.586692 3.095581 2.531672 9.135938 7.495833 0.000000 8.083524 5.282094 6.680936 4.254592 7.868340 2.808891 2.180449 8.019774 1.110455 8.242128 2.179988 8.918343 2.814321 9.458368 4.250561 5.154331 5.478514 6.987416 6.836156 4.786634 4.452526 8.787534 2.583725 3.125501 2.539665 3.095793 9.008880 7.297572 1.775958 0.000000 4.234215 3.297087 2.888082 4.300363 2.880214 5.263380 6.480426 2.184399 7.612790 1.108762 8.879563 2.177139 10.076180 2.791768 11.353981 2.711860 4.077604 3.927409 2.385635 5.066621 4.039905 3.240773 4.912250 5.787555 6.308017 7.007867 3.092444 2.515033 7.990481 7.376187 0.000000 4.154990 4.397351 3.426977 5.539872 2.778475 6.708333 7.938992 2.184739 9.169804 1.110880 10.426614 2.178273 11.683026 2.806172 12.945733 4.105291 5.008779 4.243452 2.987485 6.072405 5.332892 2.547922 6.513290 7.132422 7.794676 8.314621 2.566833 3.103381 9.489507 9.029816 1.775905 0.000000 9.247876 6.692179 7.809265 5.282024 9.192345 4.256700 2.810407 9.803570 2.181089 10.139107 1.110388 11.128139 2.179706 11.696412 2.806737 7.033218 6.835206 7.674636 7.991808 5.165098 5.452716 9.948968 4.790245 4.456323 3.124927 2.586066 10.805986 9.276269 2.538834 3.096291 9.271575 10.715676 0.000000 9.537470 6.692406 7.811939 5.286797 9.225256 4.254446 2.815392 9.641696 2.180766 9.721951 1.110392 10.579863 2.179738 10.943656 2.800238 6.803121 7.060891 7.870109 7.786002 5.471368 5.165518 9.970748 4.441726 4.790378 2.582681 3.146351 10.701507 9.118843 3.096123 2.533706 8.751546 10.315196 1.775873 0.000000 5.195241 4.858632 4.848890 6.079416 4.273298 6.621633 7.991739 2.795685 8.805005 2.178520 10.204761 1.109264 11.159402 2.181907 12.555631 3.978874 5.230340 5.930293 4.735765 6.955828 6.072242 4.767525 6.000873 6.897778 7.981000 8.675227 3.039912 2.631740 9.024104 8.347016 2.537704 3.092837 10.750669 10.190540 0.000000 5.144647 5.667633 5.190506 7.012055 4.213480 7.821721 9.213957 2.808070 10.182281 2.178072 11.575274 1.109327 12.629372 2.182201 14.010339 5.036774 5.993787 6.146861 5.062656 7.720842 6.996085 4.331689 7.370641 8.065236 9.197902 9.761712 2.523536 3.213248 10.378613 9.839275 3.090985 2.525502 12.018036 11.557888 1.774426 0.000000 10.571034 7.822983 9.193945 6.689506 10.421250 5.278756 4.251679 10.597892 2.806299 10.792703 2.178302 11.411324 1.109377 11.857072 2.181927 7.734493 7.961599 9.402657 9.323291 7.038954 6.818594 11.325584 5.163888 5.451441 4.448628 4.786538 11.578268 9.854695 3.123415 2.580168 9.896657 11.571404 3.093560 2.536374 10.798216 12.351111 0.000000 10.318419 7.829928 9.197723 6.691324 10.399224 5.287626 4.252797 10.753386 2.813188 11.177030 2.178362 11.929190 1.109329 12.561997 2.181778 7.945410 7.770439 9.244916 9.500915 6.808254 7.042751 11.312770 5.474448 5.169228 4.785998 4.441268 11.683377 10.009415 2.582541 3.142291 10.365836 11.936110 2.530709 3.093609 11.336859 12.790923 1.774625 0.000000 0.991029 3.895160 3.280102 5.287973 2.030573 6.262343 7.660193 2.608306 8.751649 4.064991 10.137269 5.048412 11.284063 6.469719 12.652409 4.255088 3.454158 3.488353 4.142823 5.353157 5.890248 2.424197 6.488253 6.008103 8.088065 7.705531 2.394121 2.904045 8.574524 8.910364 4.637034 4.290555 10.176729 10.464240 5.205413 4.916727 11.401602 11.146708 0.000000 6.663372 5.726582 5.486322 6.538353 5.351091 7.219538 8.291450 4.277594 9.215648 2.843223 10.396658 2.198124 11.447109 1.106397 12.674345 4.903511 6.491211 6.503117 4.847987 7.429079 6.086308 5.535128 6.579704 7.840077 7.935103 9.005603 4.775858 4.481742 9.717913 8.726750 2.606550 3.174632 10.973544 10.109338 2.547840 3.108636 11.056749 11.858298 6.871986 0.000000 6.624087 6.431422 5.792098 7.418441 5.303215 8.340468 9.481854 4.286145 10.547131 2.842848 11.752587 2.198728 12.892744 1.106510 14.125235 5.800291 7.124762 6.702126 5.169179 8.153853 7.013238 5.161913 7.856470 8.890902 9.164879 10.062462 4.463598 4.848937 10.994830 10.171791 3.150493 2.620662 12.224994 11.494142 3.108883 2.549482 12.586714 13.263651 6.655105 1.785770 0.000000 7.259982 6.901176 6.615716 7.931734 6.098976 8.575133 9.771860 4.774746 10.627057 3.538397 11.891941 2.203270 12.869964 1.105535 14.161683 6.055416 7.482396 7.645332 6.147455 8.807805 7.628494 6.225669 7.903879 9.050131 9.522053 10.491643 4.882224 4.985780 11.023321 10.094896 3.810158 3.820195 12.490291 11.681341 2.529187 2.529201 12.432691 13.202892 7.228618 1.786781 1.787072 0.000000 11.813451 9.243700 10.407643 7.860860 11.779481 6.727538 5.316848 12.315582 4.285700 12.603651 2.841857 13.491887 2.198201 13.977977 1.106580 9.489998 9.354574 10.292785 10.557110 7.783428 7.974598 12.555535 7.076620 6.857448 5.486529 5.204391 13.316357 11.723201 4.479574 4.815593 11.700510 13.218263 2.618337 3.156913 13.037828 14.414662 3.108389 2.549887 12.723163 13.185801 14.556572 14.701414 0.000000 12.040444 9.242365 10.409669 7.864625 11.803903 6.724725 5.321159 12.183320 4.284448 12.266448 2.846595 13.037107 2.198226 13.348028 1.106500 9.317022 9.518859 10.441441 10.402415 7.993107 7.782165 12.572524 6.841101 7.077176 5.199332 5.509730 13.227544 11.594000 4.815577 4.468921 11.289018 12.892885 3.174659 2.616657 12.572375 14.027036 2.546161 3.108144 12.952506 12.469391 13.943217 14.012920 1.785693 0.000000 12.603599 9.945271 11.236694 8.673714 12.540319 7.364328 6.100669 12.880816 4.782432 13.118868 3.540881 13.834661 2.205102 14.272826 1.105763 10.011960 10.041456 11.274656 11.376597 8.790791 8.790458 13.394167 7.469326 7.468213 6.265212 6.269711 13.868128 12.183767 4.938578 4.941396 12.208383 13.832225 3.821218 3.819098 13.267057 14.774463 2.532286 2.528271 13.469301 13.451537 14.949115 14.888771 1.787405 1.787391 0.000000 0.9125175 0.1214549 0.1109424 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= 199 199 199 199 199 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 9043 LenP2D= 27955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.22D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 198 198 198 198 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -625.331941320011 -625.487284861949 -0.155343541938 -625.823434165591 -0.336149303642 -625.825849159792 -0.002414994201 -625.830517940590 -0.004668780799 -625.830547140062 -0.000029199471 -625.830551534967 -0.000004394906 -625.830853089092 -0.000301554125 -625.830853271633 -0.000000182541 -625.830853270815 0.000000000818 -625.830853285666 -0.000000014852 -625.830853285921 -0.000000000255 -625.830853285921 0.000000000000 -625.830853285923 -0.000000000002 -625.830853286 14 6.231973158537e+02 -3.412801535205e+03 1.184268636194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 402653184 MDV= 157066635 LenX= 157066635 LenY= 157022094 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76355901e-01 4.49562658e-01 -6.25717056e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015698520 -0.023780670 0.014105154 0.000339835 0.001355777 0.003306561 -0.002356095 -0.001353978 -0.000408946 -0.003188561 -0.000212735 -0.002087315 -0.005959764 0.013599152 -0.007334330 0.000801835 -0.000568657 0.003462721 0.004142195 -0.000870324 -0.000750502 -0.001759691 0.000804894 -0.006471531 0.000296053 0.000235330 -0.002593139 0.000241763 -0.004176805 0.010251692 0.004628487 -0.000557192 0.004235862 -0.000453931 0.000165794 -0.005435840 0.001514437 -0.002137764 -0.003664925 0.001782135 0.005899037 0.001634784 -0.005402901 0.002232742 0.002486625 0.001224980 0.007393814 0.005439252 0.001222963 -0.004239317 0.005308043 0.002053048 -0.006105446 -0.003542463 0.001741417 0.005239748 -0.005639600 -0.001569639 -0.007121713 -0.004998027 0.000897556 0.005156597 -0.007557053 0.007462423 0.004313945 -0.012163393 0.001881403 0.007019495 0.004709980 -0.000425866 -0.004915432 0.006945914 0.000042831 0.005082310 -0.007073475 -0.002439646 -0.006855568 -0.004636429 0.009205630 -0.001398539 0.002597944 -0.006819176 0.000158100 0.003133632 -0.000848374 -0.004934020 0.006696672 0.002462239 0.006651493 0.004595484 -0.006335297 0.001746231 -0.004025315 0.004819255 -0.000752861 -0.006906557 -0.003171187 -0.006403416 -0.004156695 0.000692813 0.004818605 -0.006619439 -0.004606445 -0.000023721 0.006531847 0.005928398 -0.003165308 0.004674012 0.003426731 0.006098903 0.004363785 0.000235466 -0.004509480 0.006880468 0.012879647 -0.004860817 0.009774244 -0.005676657 0.002636105 -0.003985236 0.004463393 -0.000521177 -0.005823770 0.002537961 0.007576524 0.001742437 -0.002891884 -0.005740855 -0.003585740 0.000023815 0.004320307 -0.005902610 -0.007345075 0.002700890 0.002485217 0.023780670 0.005504665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -625.835821950299 -625.839614754956 -0.003792804657 -625.839612814318 0.000001940638 -625.839619069094 -0.000006254777 -625.839888309050 -0.000269239956 -625.839888566968 -0.000000257919 -625.839888616965 -0.000000049996 -625.839888656422 -0.000000039457 -625.839888659021 -0.000000002599 -625.839888659120 -0.000000000099 -625.839888659129 -0.000000000009 -625.839888659 11 6.222917891102e+02 -3.388987923123e+03 1.172954128579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 402653184 MDV= 157066635 LenX= 157066635 LenY= 157022094 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= 22155 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 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 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5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13237 0.85945 0.94465 0.92753 1.12179 1.14736 1.16109 0.36283 0.41900 0.38427 1.17428 0.81423 0.72247 0.62177 0.85493 0.91593 0.88899 0.05442 0.20086 0.14819 1.17428 0.81417 0.72492 0.62732 0.85662 0.92257 0.88539 0.04629 0.18172 0.17177 1.17431 0.81420 0.72265 0.62527 0.86168 0.91020 0.87900 0.04987 0.19326 0.14668 1.17450 0.81403 0.74086 0.57969 0.91965 0.76944 0.83095 0.15647 0.05696 0.02856 1.17431 0.81421 0.72347 0.61887 0.86075 0.90976 0.88046 0.05498 0.20062 0.14967 1.17431 0.81421 0.72370 0.61781 0.86120 0.91015 0.87934 0.05461 0.19834 0.14699 1.17430 0.81418 0.72424 0.63235 0.91104 0.86540 0.88397 0.15981 0.08052 0.18101 1.17431 0.81422 0.72388 0.61762 0.86127 0.90988 0.87963 0.05073 0.19382 0.14768 1.17431 0.81426 0.72470 0.61231 0.90858 0.86376 0.88094 0.18483 0.06434 0.14024 1.17432 0.81423 0.72493 0.61146 0.86049 0.90986 0.87856 0.04690 0.19083 0.14155 1.17431 0.81428 0.72404 0.61070 0.90542 0.86113 0.88274 0.17415 0.06093 0.14505 1.17431 0.81428 0.72452 0.60681 0.85463 0.91229 0.88149 0.04850 0.19203 0.14782 1.17426 0.81436 0.72479 0.68527 0.91567 0.88496 0.89895 0.22979 0.16933 0.19786 1.17427 0.81436 0.72501 0.68396 0.87981 0.91554 0.90282 0.16195 0.23349 0.20574 0.51562 0.29407 0.51135 0.25590 0.51180 0.27438 0.51400 0.28712 0.51369 0.29280 0.51399 0.30016 0.51819 0.29724 0.51390 0.29623 0.51374 0.29041 0.51388 0.29605 0.51375 0.29379 0.51309 0.31397 0.51290 0.25878 0.51366 0.29624 0.51370 0.29797 0.51442 0.27830 0.51298 0.29849 0.51354 0.29852 0.51358 0.29958 0.51385 0.28679 0.51407 0.29262 0.51421 0.29157 0.51419 0.29077 0.49182 0.17926 0.51076 0.27847 0.51086 0.27917 0.51126 0.27180 0.51095 0.27930 0.51101 0.27959 0.51145 0.27409 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460346 -0.396065 -0.405037 -0.377128 -0.071107 -0.387087 -0.380654 -0.426815 -0.373037 -0.368270 -0.353141 -0.352731 -0.356682 -0.695266 -0.696951 0.190308 0.232752 0.213816 0.198880 0.193503 0.185849 0.184564 0.189870 0.195844 0.190068 0.192454 0.172941 0.228315 0.190099 0.188335 0.207275 0.188524 0.187935 0.186843 0.199357 0.193310 0.194224 0.195046 0.328913 0.210777 0.209967 0.216936 0.209748 0.209400 0.214463 0.00000 6.27176794e-01 4.48370018e-01 -1.95304562e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5941 1.1396 -0.0496 1.9602 -88.4966 -102.1685 -98.1044 0.1495 1.1648 -0.1361 7.7599 -5.9120 -1.8479 0.1495 1.1648 -0.1361 114.0493 -8.2387 4.7337 -0.4254 -30.0330 17.8645 14.0650 -10.3179 3.4716 -3.6402 -11485.9203 -1468.9952 -372.2864 -270.5373 33.2833 -141.1446 7.1921 8.5544 -7.5038 -2127.2861 -1979.1791 -283.3367 -33.7799 36.2846 -70.3133 0 -625.8398887 6.57E-9 7.313E-6 5.7693083,-4.395411,-1.3738973,0.1111633,0.8659691,-0.1012203 C01 [X(C14H30O1)] 0.6271768 0.44837 -0.0195305 @ -0.000007257 -0.000012183 -0.000010551 0.000001366 -0.000013126 0.000004239 -0.000009972 -0.000000112 0.000008901 -0.000005435 0.000003124 0.000012121 0.000023914 0.000006455 -0.000012487 0.000003324 -0.000005680 0.000002377 -0.000001814 0.000000149 0.000005778 0.000008568 0.000013698 0.000019958 -0.000010180 -0.000006860 -0.000015320 0.000004831 -0.000009700 0.000015198 0.000015639 -0.000001422 0.000015123 -0.000004163 0.000009903 -0.000014505 -0.000017436 0.000002271 -0.000021390 0.000000614 -0.000003417 0.000002134 0.000012110 -0.000002335 0.000018989 -0.000006772 0.000003525 -0.000010062 0.000002887 0.000008198 -0.000000732 -0.000001537 0.000003236 0.000001601 0.000004538 -0.000007976 0.000004829 0.000000526 0.000002254 0.000004925 -0.000001454 0.000002459 0.000003276 -0.000003449 -0.000007013 0.000008795 -0.000000758 -0.000003400 -0.000003097 0.000003424 0.000004007 -0.000006459 0.000000499 0.000000147 0.000001166 -0.000001319 0.000002965 0.000002697 -0.000005379 0.000004218 0.000003734 0.000005712 -0.000003563 -0.000008805 0.000008354 0.000005135 0.000002096 -0.000001943 0.000000030 -0.000005238 -0.000003504 0.000000256 -0.000006740 -0.000003670 -0.000004616 -0.000002550 0.000000856 0.000004482 0.000001385 -0.000006626 -0.000002002 -0.000004508 0.000004275 -0.000001655 0.000002013 -0.000003476 -0.000002338 -0.000000962 0.000000227 -0.000003571 -0.000001516 0.000007208 0.000002670 0.000002812 -0.000001777 0.000015041 0.000008401 0.000003281 -0.000001876 -0.000003684 -0.000001374 0.000001825 -0.000000335 -0.000003815 -0.000002639 -0.000007675 -0.000000520 0.000003602 0.000001673 -0.000010169 -0.000005093 -0.000009610 0.000001645 0.000000926 -0.000007996 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,4,2,8,3,5,1/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s12;s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000089429 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,4,2,8,3,5,1/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s12;s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6836.inp" -scrdir="/scratch/" chk=000089429-Freq.chk nprocshared=4 mem=3GB #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 000089429 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000058 0.000018 0.085894 0.025735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.487957e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.9021180893 210 480 210 61 61 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 45 45 45 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,4,2,8,3,5,1/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s12;s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.011768 0.000000 2.406436 1.544865 0.000000 4.339661 1.545243 2.566896 0.000000 1.483649 2.602954 1.540402 3.962672 0.000000 5.376114 2.581888 3.954869 1.545265 5.181452 0.000000 6.733161 3.965200 5.149192 2.582349 6.515077 1.545384 0.000000 2.489662 3.148379 2.608253 4.624567 1.545584 5.592452 7.029963 0.000000 7.877999 5.165674 6.499979 3.966415 7.763845 2.583799 1.545449 8.125518 0.000000 3.885418 3.789916 3.177451 5.022644 2.590234 6.018986 7.332301 1.545660 8.456349 0.000000 9.230549 6.512344 7.732351 5.165535 9.085526 3.966992 2.583188 9.529676 1.545484 9.780151 0.000000 5.063073 4.996224 4.643141 6.226123 3.964139 6.996035 8.331695 2.577421 9.293595 1.545778 10.650187 0.000000 10.420430 7.749234 9.066671 6.513400 10.346771 5.167357 3.967000 10.682398 2.583560 10.959843 1.545841 11.709688 0.000000 6.415199 5.994624 5.606517 7.005935 5.163519 7.766335 8.951773 3.956960 9.908186 2.575303 11.159509 1.543708 12.220206 0.000000 11.760338 9.074651 10.309607 7.742825 11.656201 6.509010 5.160482 12.059689 3.962393 12.278093 2.577300 13.063416 1.544218 13.495807 0.000000 3.528642 1.109750 2.190896 2.174230 2.912602 2.799379 4.242696 2.879767 5.274012 3.293907 6.680373 4.267223 7.818917 5.223044 9.192940 0.000000 2.614484 1.106781 2.169713 2.184759 2.779551 2.828550 4.268174 3.353964 5.301905 4.354751 6.709765 5.467217 7.847137 6.642552 9.224355 1.779658 0.000000 2.560990 2.174738 1.107932 2.746350 2.144949 4.206109 5.213041 3.523810 6.632236 4.170954 7.756122 5.672966 9.145165 6.614289 10.312973 3.096855 2.553526 0.000000 3.370546 2.188285 1.108667 2.849712 2.168346 4.278385 5.320543 2.912522 6.722683 2.904499 7.863775 4.392017 9.242329 5.082351 10.420169 2.516852 3.090783 1.776585 0.000000 4.367022 2.178168 2.793509 1.110214 4.199858 2.179372 2.811927 5.162537 4.251762 5.693240 5.284515 7.013934 6.690256 7.838495 7.822716 3.089958 2.529801 2.511725 3.197423 0.000000 4.956875 2.183647 2.791557 1.111038 4.272681 2.180272 2.808675 4.858631 4.254566 4.917890 5.280324 6.118934 6.692307 6.671104 7.817648 2.537608 3.100368 3.038928 2.621694 1.776276 0.000000 2.125789 3.536949 2.165444 4.730186 1.115089 6.077024 7.312159 2.169632 8.643535 2.817276 9.895190 4.211219 11.217724 5.256558 12.472417 3.885817 3.806379 2.460499 2.439933 4.843370 4.882784 0.000000 5.678389 2.811162 4.245622 2.180824 5.338777 1.110503 2.180006 5.440392 2.815648 5.713235 4.254203 6.489136 5.288215 7.180772 6.688065 2.570680 3.155534 4.746112 4.450884 3.095736 2.538377 6.280382 0.000000 5.174099 2.808770 4.246836 2.178636 5.282242 1.110049 2.180703 5.716540 2.810584 6.394880 4.256723 7.342217 5.284462 8.278758 6.691709 3.120564 2.601387 4.425686 4.811391 2.531821 3.094961 6.250316 1.775895 0.000000 7.147509 4.254869 5.266501 2.813943 6.708656 2.179937 1.110440 7.184219 2.180193 7.258482 2.807580 8.247734 4.253630 8.687760 5.272872 4.437281 4.801669 5.376861 5.203648 3.141425 2.582838 7.413168 2.532634 3.095904 0.000000 6.750569 4.250127 5.261980 2.806825 6.659543 2.179766 1.110319 7.393078 2.179945 7.803268 2.815628 8.932757 4.255376 9.613010 5.282296 4.775514 4.455570 5.089191 5.508764 2.579037 3.124462 7.382319 3.095409 2.538650 1.775818 0.000000 2.704575 4.142774 3.538800 5.653893 2.170382 6.591009 8.057066 1.112606 9.116180 2.173475 10.546663 2.753637 11.666710 4.210434 13.067980 3.916619 4.162110 4.308468 3.898889 6.119271 5.944980 2.491416 6.445454 6.610122 8.261964 8.388918 0.000000 2.715870 2.826748 2.871974 4.323514 2.176306 5.022468 6.526606 1.107093 7.472778 2.190221 8.936684 2.863137 9.990163 4.284335 11.418385 2.342525 2.866013 3.839278 3.327147 4.981241 4.699271 3.085524 4.763077 5.046050 6.778345 6.979191 1.777360 0.000000 7.743857 5.286380 6.683503 4.254632 7.834522 2.816441 2.179919 8.217222 1.110300 8.734227 2.180153 9.565178 2.809536 10.323144 4.252012 5.457806 5.187929 6.772993 7.075846 4.440306 4.789314 8.768299 3.147235 2.586691 3.095581 2.531672 9.135937 7.495833 0.000000 8.083524 5.282094 6.680936 4.254591 7.868339 2.808891 2.180449 8.019773 1.110455 8.242128 2.179989 8.918342 2.814322 9.458368 4.250561 5.154331 5.478514 6.987416 6.836155 4.786634 4.452525 8.787534 2.583725 3.125501 2.539665 3.095793 9.008879 7.297572 1.775959 0.000000 4.234215 3.297086 2.888082 4.300363 2.880214 5.263380 6.480426 2.184398 7.612790 1.108762 8.879563 2.177138 10.076180 2.791768 11.353981 2.711859 4.077604 3.927409 2.385634 5.066620 4.039906 3.240773 4.912250 5.787555 6.308017 7.007868 3.092443 2.515032 7.990481 7.376186 0.000000 4.154989 4.397350 3.426977 5.539872 2.778474 6.708333 7.938992 2.184739 9.169804 1.110880 10.426614 2.178273 11.683026 2.806172 12.945733 4.105290 5.008778 4.243451 2.987484 6.072405 5.332891 2.547922 6.513290 7.132422 7.794676 8.314621 2.566833 3.103381 9.489506 9.029816 1.775905 0.000000 9.247875 6.692179 7.809265 5.282024 9.192345 4.256700 2.810407 9.803569 2.181089 10.139107 1.110388 11.128138 2.179707 11.696412 2.806738 7.033218 6.835206 7.674636 7.991808 5.165099 5.452715 9.948968 4.790245 4.456323 3.124927 2.586065 10.805986 9.276269 2.538834 3.096291 9.271575 10.715676 0.000000 9.537470 6.692406 7.811939 5.286797 9.225257 4.254447 2.815393 9.641696 2.180766 9.721951 1.110392 10.579863 2.179739 10.943657 2.800238 6.803121 7.060892 7.870110 7.786003 5.471368 5.165518 9.970749 4.441727 4.790379 2.582681 3.146351 10.701507 9.118844 3.096123 2.533707 8.751546 10.315196 1.775873 0.000000 5.195240 4.858631 4.848889 6.079415 4.273297 6.621633 7.991738 2.795685 8.805006 2.178520 10.204761 1.109264 11.159402 2.181907 12.555632 3.978874 5.230340 5.930293 4.735765 6.955827 6.072242 4.767525 6.000873 6.897778 7.981000 8.675227 3.039911 2.631740 9.024103 8.347016 2.537704 3.092837 10.750669 10.190540 0.000000 5.144646 5.667633 5.190506 7.012054 4.213479 7.821721 9.213957 2.808069 10.182281 2.178072 11.575274 1.109327 12.629371 2.182201 14.010339 5.036773 5.993786 6.146861 5.062655 7.720841 6.996084 4.331689 7.370641 8.065236 9.197902 9.761711 2.523535 3.213247 10.378613 9.839274 3.090984 2.525503 12.018036 11.557888 1.774425 0.000000 10.571033 7.822983 9.193945 6.689506 10.421249 5.278756 4.251679 10.597892 2.806299 10.792703 2.178302 11.411324 1.109377 11.857072 2.181927 7.734493 7.961600 9.402657 9.323291 7.038954 6.818594 11.325585 5.163888 5.451441 4.448629 4.786538 11.578268 9.854695 3.123415 2.580168 9.896657 11.571404 3.093561 2.536375 10.798216 12.351111 0.000000 10.318418 7.829928 9.197723 6.691324 10.399224 5.287626 4.252797 10.753385 2.813188 11.177030 2.178363 11.929189 1.109329 12.561997 2.181778 7.945410 7.770440 9.244915 9.500915 6.808255 7.042751 11.312770 5.474448 5.169228 4.785998 4.441268 11.683377 10.009415 2.582541 3.142292 10.365836 11.936110 2.530710 3.093610 11.336859 12.790923 1.774625 0.000000 0.991029 3.895160 3.280103 5.287973 2.030573 6.262343 7.660193 2.608306 8.751649 4.064992 10.137269 5.048412 11.284063 6.469719 12.652409 4.255088 3.454158 3.488353 4.142823 5.353157 5.890248 2.424198 6.488253 6.008104 8.088065 7.705531 2.394121 2.904046 8.574524 8.910364 4.637034 4.290555 10.176729 10.464241 5.205413 4.916727 11.401602 11.146708 0.000000 6.663372 5.726582 5.486322 6.538354 5.351091 7.219538 8.291450 4.277595 9.215648 2.843223 10.396658 2.198124 11.447109 1.106397 12.674345 4.903511 6.491211 6.503118 4.847987 7.429079 6.086308 5.535128 6.579705 7.840077 7.935103 9.005603 4.775858 4.481742 9.717913 8.726750 2.606551 3.174633 10.973544 10.109338 2.547840 3.108637 11.056748 11.858298 6.871987 0.000000 6.624087 6.431422 5.792098 7.418442 5.303214 8.340467 9.481854 4.286146 10.547131 2.842848 11.752587 2.198728 12.892744 1.106510 14.125235 5.800291 7.124762 6.702126 5.169178 8.153853 7.013238 5.161913 7.856471 8.890902 9.164879 10.062463 4.463598 4.848937 10.994830 10.171791 3.150493 2.620662 12.224994 11.494142 3.108883 2.549483 12.586714 13.263651 6.655105 1.785770 0.000000 7.259982 6.901176 6.615716 7.931734 6.098976 8.575132 9.771860 4.774747 10.627057 3.538397 11.891941 2.203270 12.869964 1.105535 14.161683 6.055415 7.482396 7.645332 6.147455 8.807805 7.628494 6.225669 7.903879 9.050131 9.522053 10.491643 4.882224 4.985780 11.023321 10.094895 3.810158 3.820196 12.490291 11.681341 2.529188 2.529201 12.432691 13.202892 7.228618 1.786782 1.787073 0.000000 11.813451 9.243700 10.407643 7.860860 11.779480 6.727538 5.316847 12.315581 4.285699 12.603651 2.841857 13.491886 2.198202 13.977976 1.106580 9.489998 9.354574 10.292785 10.557110 7.783428 7.974598 12.555535 7.076620 6.857447 5.486529 5.204391 13.316356 11.723201 4.479574 4.815593 11.700510 13.218262 2.618337 3.156912 13.037828 14.414661 3.108389 2.549888 12.723163 13.185800 14.556571 14.701413 0.000000 12.040444 9.242365 10.409669 7.864625 11.803903 6.724726 5.321159 12.183320 4.284448 12.266448 2.846595 13.037106 2.198226 13.348028 1.106500 9.317022 9.518859 10.441441 10.402415 7.993107 7.782165 12.572524 6.841101 7.077176 5.199333 5.509729 13.227544 11.594000 4.815577 4.468922 11.289018 12.892885 3.174659 2.616656 12.572375 14.027035 2.546162 3.108145 12.952506 12.469391 13.943217 14.012920 1.785693 0.000000 12.603599 9.945272 11.236694 8.673714 12.540319 7.364329 6.100669 12.880816 4.782432 13.118869 3.540881 13.834661 2.205103 14.272826 1.105763 10.011961 10.041456 11.274656 11.376597 8.790792 8.790458 13.394168 7.469326 7.468213 6.265213 6.269711 13.868128 12.183768 4.938579 4.941397 12.208384 13.832225 3.821219 3.819099 13.267058 14.774463 2.532286 2.528272 13.469301 13.451538 14.949115 14.888772 1.787405 1.787392 0.000000 C14H30O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,4,2,8,3,5,1/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s12;s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9125176 0.1214549 0.1109424 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= 11325 NPrTT= 55020 LenC2= 9043 LenP2D= 27955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.22D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 198 198 198 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -625.372071777034 -625.511931330118 -0.139859553084 -625.830054683336 -0.318123353218 -625.833830730671 -0.003776047335 -625.839516577758 -0.005685847087 -625.839549023788 -0.000032446030 -625.839554108983 -0.000005085195 -625.839884122199 -0.000330013216 -625.839884382823 -0.000000260624 -625.839884383262 -0.000000000440 -625.839884404353 -0.000000021091 -625.839884405041 -0.000000000688 -625.839884405135 -0.000000000094 -625.839884405142 -0.000000000007 -625.839884405 14 6.222918124833e+02 -3.388987963256e+03 1.172954148278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283770. IVT= 153820 IEndB= 153820 NGot= 402653184 MDV= 157066275 LenX= 157066275 LenY= 157021734 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= 22155 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250142991. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 1.27D+02 2.38D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.19D+01 5.20D-01. 135 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 3.15D-02 1.34D-02. 133 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 3.02D-06 1.74D-04. 44 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 6.72D-11 8.47D-07. 3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 2.27D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 585 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.137 0.159 146.966 1.819 1.309 134.815 235.992 -1.118 232.842 1.484 4.460 227.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2206.300S 2017-06-17T11:00:45.000+02:00 -18.74717 -9.94147 -9.89131 -9.89123 -9.88986 -9.88275 -9.88178 -9.88134 -9.87969 -9.87938 -9.87904 -9.87851 -9.87841 -9.87596 -9.87497 -0.91305 -0.72898 -0.72126 -0.70701 -0.68772 -0.66553 -0.64080 -0.60972 -0.57931 -0.55579 -0.52403 -0.51833 -0.50529 -0.50195 -0.49064 -0.44668 -0.42416 -0.41805 -0.40199 -0.39313 -0.38079 -0.37488 -0.37299 -0.36492 -0.35720 -0.34605 -0.34320 -0.33818 -0.32748 -0.31658 -0.31090 -0.30624 -0.30122 -0.29338 -0.29001 -0.28751 -0.28328 -0.27776 -0.27379 -0.27192 -0.26881 -0.26619 -0.26487 -0.25963 -0.24594 -0.20679 0.05023 0.07962 0.08843 0.09077 0.09449 0.09674 0.10111 0.11095 0.11578 0.12269 0.12582 0.13628 0.14116 0.14735 0.14966 0.15107 0.15634 0.16545 0.16944 0.17062 0.17369 0.17481 0.17838 0.18238 0.18296 0.18433 0.18674 0.19328 0.19599 0.20292 0.20564 0.20639 0.21142 0.21770 0.22036 0.22686 0.22954 0.23280 0.24143 0.24688 0.24792 0.26038 0.26218 0.27202 0.27459 0.28302 0.28345 0.29195 0.30865 0.31267 0.31444 0.31581 0.32677 0.32957 0.33311 0.33379 0.34651 0.35123 0.35678 0.36406 0.37682 0.38663 0.39712 0.40521 0.41147 0.42064 0.43811 0.44599 0.45452 0.46272 0.46997 0.47994 0.49029 0.49543 0.50540 0.51189 0.52130 0.52832 0.53922 0.56132 0.56887 0.58130 0.60092 0.62514 0.66901 0.72133 0.76933 0.79930 0.81716 0.84818 0.86315 0.87965 0.89518 0.91723 0.92866 0.95209 0.96130 0.97995 0.98243 0.98744 0.99131 0.99507 1.01481 1.02409 1.02498 1.04288 1.04458 1.05979 1.08349 1.08721 1.08951 1.09548 1.11823 1.12492 1.13602 1.14510 1.15649 1.16396 1.17445 1.18232 1.18681 1.19471 1.19630 1.22418 1.23684 1.26051 1.31058 1.31588 1.34186 1.39701 1.45097 1.47553 1.56180 1.72592 22.47144 22.50771 22.55198 22.57523 22.60191 22.62251 22.63345 22.65684 22.66334 22.67500 22.67891 22.69275 22.70127 22.70626 41.52424 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460338 -0.396044 -0.405068 -0.377128 -0.071062 -0.387076 -0.380642 -0.426879 -0.373031 -0.368210 -0.353125 -0.352775 -0.356694 -0.695247 -0.696942 0.190304 0.232745 0.213824 0.198881 0.193502 0.185846 0.184549 0.189865 0.195838 0.190062 0.192449 0.172943 0.228333 0.190095 0.188331 0.207271 0.188511 0.187930 0.186839 0.199362 0.193315 0.194224 0.195046 0.328913 0.210773 0.209963 0.216938 0.209746 0.209399 0.214462 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 O C C C C C C C C C C C C C C -0.131425 0.027005 0.007637 0.002220 0.113488 -0.001373 0.001870 -0.025603 0.005395 0.027573 0.021644 0.039902 0.032576 -0.057573 -0.063335 0.00000 -6.37330738e-01 4.34121739e-01 1.16147033e-02 1.90137373e+02 1.58668594e-01 1.46966187e+02 1.81905432e+00 1.30895641e+00 1.34814852e+02 -12.5690 -5.9105 -0.0011 0.0004 0.0010 8.4907 15.2655 27.8422 40.7142 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3418 26.2670 40.4772 46.1723 69.3376 72.8455 86.0034 102.9602 108.9299 122.4132 126.6989 144.0989 149.0538 160.5677 188.4424 222.4073 229.2945 233.0396 277.5493 287.7157 306.2054 320.2166 366.8010 423.0562 443.3074 466.7538 485.4694 595.4494 719.1136 723.6079 732.1180 734.2744 758.0885 789.7588 810.2722 839.6639 873.3485 887.7456 895.4760 929.2950 931.8329 971.3889 989.0362 995.0852 1018.2709 1022.8955 1037.8381 1041.0586 1063.6504 1076.5051 1079.1301 1081.0082 1081.5510 1098.3718 1112.7573 1126.4616 1149.0765 1183.8168 1197.4350 1209.2273 1217.7943 1226.7149 1246.7311 1255.7212 1256.4780 1273.7217 1279.4769 1281.6951 1288.6849 1289.4659 1291.6171 1295.2115 1297.2852 1309.5850 1320.5844 1342.6423 1346.6808 1353.8316 1355.3591 1356.2392 1370.3240 1387.3389 1388.7830 1390.8452 1454.7859 1459.9324 1460.3349 1463.7839 1465.5661 1466.5818 1468.5626 1473.4604 1476.5512 1477.4100 1477.8958 1480.8805 1485.4140 1487.8828 1489.4472 2913.9706 2946.6067 2947.6636 2948.1246 2949.2710 2952.9103 2956.4979 2959.4627 2966.8209 2968.1018 2968.8421 2970.4942 2973.0551 2981.1821 2982.6781 2986.4870 2995.0624 2998.1880 3008.3256 3020.0498 3021.3418 3027.0350 3037.6195 3040.0277 3052.6154 3067.1648 3069.1213 3069.7193 3072.0995 3553.0521 2.8826 2.0428 3.2073 3.1759 1.9573 1.8265 1.8904 2.8554 3.2419 2.9234 1.8700 2.3312 2.3362 2.4997 2.4285 3.0730 1.1301 1.1518 2.5619 1.2752 2.9308 2.9542 3.0671 2.6810 3.2091 2.9772 3.0136 2.5420 1.0603 1.0762 1.0957 1.1192 1.2180 1.3643 1.2420 2.1916 1.3946 1.8864 1.8269 1.4719 1.5560 1.6092 4.2344 2.4164 1.3663 2.5959 2.8931 2.1994 2.6520 2.4516 2.2944 2.1189 2.1198 1.4849 2.0246 2.3936 1.8619 1.7527 1.4362 1.4815 1.3343 1.3579 1.2750 1.2727 1.2793 1.2247 1.0394 1.1702 1.2420 1.0861 1.0840 1.1279 1.1024 1.2531 1.3641 1.4344 1.4702 1.7035 1.6177 1.6301 1.6158 1.2174 1.4997 1.2481 1.0811 1.0744 1.0735 1.0669 1.0696 1.0803 1.0733 1.0767 1.0429 1.0530 1.0631 1.0801 1.0877 1.0894 1.0921 1.0829 1.0588 1.0656 1.0590 1.0592 1.0595 1.0601 1.0592 1.0593 1.0625 1.0604 1.0367 1.0367 1.0938 1.0648 1.0959 1.0997 1.0955 1.1019 1.0983 1.1001 1.1024 1.1044 1.1008 1.1030 1.1006 1.0994 1.1007 1.0993 1.0660 0.0003 0.0008 0.0031 0.0040 0.0055 0.0057 0.0082 0.0178 0.0227 0.0258 0.0177 0.0285 0.0306 0.0380 0.0508 0.0896 0.0350 0.0369 0.1163 0.0622 0.1619 0.1785 0.2431 0.2827 0.3716 0.3822 0.4185 0.5310 0.3230 0.3320 0.3460 0.3555 0.4124 0.5014 0.4804 0.9104 0.6267 0.8759 0.8631 0.7489 0.7961 0.8946 2.4405 1.4098 0.8347 1.6003 1.8360 1.4045 1.7678 1.6739 1.5743 1.4589 1.4610 1.0554 1.4770 1.7895 1.4485 1.4472 1.2133 1.2764 1.1659 1.2040 1.1677 1.1824 1.1899 1.1706 1.0026 1.1326 1.2153 1.0640 1.0655 1.1148 1.0931 1.2662 1.4016 1.5235 1.5710 1.8396 1.7509 1.7666 1.7876 1.3805 1.7042 1.4226 1.3481 1.3493 1.3489 1.3468 1.3536 1.3690 1.3639 1.3773 1.3396 1.3542 1.3680 1.3956 1.4140 1.4209 1.4275 5.4175 5.4164 5.4552 5.4228 5.4283 5.4432 5.4594 5.4657 5.4936 5.5149 5.5070 5.3894 5.3989 5.7277 5.5812 5.7588 5.8121 5.8020 5.8757 5.9020 5.9166 5.9515 6.0043 5.9941 6.0558 6.1003 6.1013 6.1109 6.1126 7.9285 0.0756 0.0749 0.0502 0.0605 0.0541 0.2651 0.3130 0.5870 0.3140 0.1830 0.8385 0.1751 0.3458 3.9276 1.5061 1.0010 0.0097 0.5327 4.6779 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