Gaussian 09 GINC-KIMIK2028 CBGUSER 000234725 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.0568999999998 0 1 AuxInfo=1/0/N:19,17,18,20,21,11,10,16,15,22,14,12,13,9,1,8,7,6,2,4,3,5/E:(2,3)(4,5)(12,13)(19,21)(20,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,22.1/rA:36BrOOO1O1O1O1NCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s2s4s9;s3s5s9;s6s11;s14;s7s8;s15;s15;s16;s17;s18;s1s20s21;s10;s10;s11;s11;s8;s17;s18;s19;s19;s19;s2;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16095.inp" -scrdir="/scratch/" chk=000234725.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234725 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 79 16 16 16 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 12 33 13 34 12 13 14 16 9 16 27 10 12 13 11 23 24 14 25 26 15 17 18 19 20 28 21 29 30 31 32 22 35 22 36 1.9114 1.3624 1.0012 1.3777 0.9996 1.2038 1.2007 1.2112 1.2145 1.4734 1.4121 1.0212 1.5433 1.5583 1.5439 1.5275 1.1186 1.1179 1.5152 1.1132 1.1116 1.4998 1.4014 1.404 1.4993 1.3978 1.0902 1.3977 1.0951 1.1043 1.0974 1.1008 1.3973 1.0909 1.3962 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 9 9 16 8 8 8 10 10 12 9 9 9 11 11 23 10 10 10 14 14 25 2 2 4 3 3 5 6 6 11 14 14 17 7 7 8 15 15 20 15 15 21 16 16 16 30 30 31 17 17 22 18 18 22 1 1 20 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 33 34 16 27 27 10 12 13 12 13 13 11 23 24 23 24 24 14 25 26 25 26 26 4 9 9 5 9 9 11 15 15 17 18 18 8 19 19 20 28 28 21 29 29 30 31 32 31 32 32 22 35 35 22 36 36 20 21 21 112.6313 112.2325 122.6096 116.2774 121.0714 113.3799 107.2164 110.3955 110.9095 108.1336 106.6054 113.0565 108.6473 109.5695 109.9107 110.889 104.3882 111.7551 111.0498 109.6112 109.0112 110.0466 105.1604 122.0144 110.4391 127.5464 120.5711 110.2746 129.1376 122.5178 120.9489 116.5311 122.3986 117.7551 119.84 121.1689 124.9739 113.8571 120.2198 120.6507 119.1277 120.3984 119.3909 120.2095 109.7741 113.379 111.8749 107.0938 106.5068 107.8743 119.0534 120.1256 120.821 118.8484 120.1191 121.0319 119.1147 119.2509 121.6342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 16 16 16 27 27 27 9 9 27 27 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 9 9 9 23 23 23 24 24 24 10 10 25 25 26 26 6 6 11 11 14 14 18 18 14 14 17 17 7 7 7 8 8 8 15 15 28 28 15 15 29 29 17 17 35 35 18 18 36 36 2 2 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 13 13 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 9 5 9 10 12 13 10 12 13 7 19 7 19 11 23 24 11 23 24 11 23 24 2 4 2 4 2 4 3 5 3 5 3 5 14 25 26 14 25 26 14 25 26 6 15 6 15 6 15 17 18 17 18 20 28 20 28 21 29 21 29 30 31 32 30 31 32 22 35 22 35 22 36 22 36 1 21 1 21 1 20 1 20 -0.6538 179.4821 1.0488 179.6905 -51.8867 70.8662 -173.3864 130.4388 -106.8084 8.9391 1.6895 -178.1995 179.255 -0.634 -54.16 68.1339 -178.3943 -174.8478 -52.5538 60.9179 68.5985 -169.1075 -55.6357 -139.8256 40.3198 -15.5543 164.5911 101.9367 -77.9179 29.3116 -152.1963 -95.2478 83.2444 145.441 -36.0669 -152.9404 -30.9758 84.7844 85.4745 -152.5609 -36.8006 -29.4305 92.5341 -151.7057 13.6982 -165.7692 -109.4311 71.1015 135.7235 -43.7439 152.4871 -26.605 -28.0365 152.8713 -179.6044 -0.0975 -0.5306 178.9763 179.9991 0.4033 0.8828 -178.713 5.6 125.3167 -112.4147 -174.5159 -54.7992 67.4695 -0.1291 179.8314 -179.6434 0.3171 -0.5622 179.7029 179.0302 -0.7046 -179.664 0.4548 0.3758 -179.5054 -179.9906 -0.1096 -0.2583 179.6228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 11003 LenP2D= 34792. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 7.72D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00072 0.00184 0.00340 0.00399 0.00533 0.00645 0.00827 0.01184 0.01656 0.01955 0.01979 0.02045 0.02078 0.02101 0.02107 0.02118 0.02126 0.02128 0.02132 0.02170 0.03008 0.03323 0.03706 0.03836 0.04271 0.04489 0.04676 0.05342 0.05625 0.05947 0.06869 0.07506 0.08217 0.08378 0.09377 0.11897 0.12677 0.14822 0.15488 0.15906 0.15962 0.15999 0.16001 0.16002 0.16032 0.16244 0.16466 0.16860 0.17784 0.18081 0.21383 0.22001 0.22567 0.22968 0.23150 0.23577 0.24004 0.24140 0.24937 0.25000 0.25023 0.25392 0.25415 0.26002 0.26379 0.26616 0.28012 0.28847 0.30091 0.31692 0.31758 0.32085 0.32372 0.32421 0.32589 0.32986 0.33234 0.33548 0.33967 0.34228 0.34636 0.34708 0.34830 0.35595 0.37896 0.41431 0.41733 0.41918 0.44208 0.45333 0.45839 0.46153 0.46696 0.47528 0.47836 0.50069 0.52737 0.82569 0.94162 1.01496 1.03448 RFO step: Lambda=-8.08152028D-08. 1 2 3 0.00156111 0.00000248 0.00000000 0.00000224 0.00000059 0.00000059 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 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 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 3.70226 2.61579 1.88114 2.65277 1.87999 2.35469 2.35017 2.39045 2.39839 2.78024 2.62220 1.93170 2.94682 2.96637 2.91958 2.90450 2.08103 2.08065 2.89570 2.09845 2.09583 2.84318 2.68408 2.68560 2.87514 2.66637 2.06837 2.66033 2.06914 2.08409 2.08517 2.08662 2.66652 2.06644 2.66985 2.06639 1.91091 1.91552 2.10166 2.04775 2.10820 1.97035 1.88491 1.91967 1.95433 1.89384 1.83603 1.95935 1.88189 1.89361 1.92794 1.92947 1.86854 1.95551 1.94110 1.92560 1.88525 1.89879 1.85409 2.16230 1.95587 2.16284 2.13677 1.96229 2.18404 2.11316 2.10059 2.06944 2.14442 2.06446 2.07430 2.11723 2.14365 2.02227 2.10920 2.10511 2.06887 2.11284 2.06256 2.10779 1.90504 1.98048 1.89969 1.90448 1.87260 1.89855 2.07494 2.10618 2.10207 2.07289 2.10689 2.10340 2.07968 2.08130 2.12220 -0.05461 -3.12762 0.04992 -3.10406 -1.23421 0.93614 2.93099 2.14650 -1.96633 0.02852 0.06598 -3.06724 2.96011 -0.17311 -1.01604 1.11152 3.12958 3.13532 -1.02031 0.99775 1.11651 -3.03912 -1.02105 -2.52631 0.68388 -0.34639 2.86381 1.70730 -1.36569 -0.02695 3.10186 -2.19008 0.93873 1.99889 -1.15549 3.08038 -1.09084 0.96199 0.97928 3.09124 -1.13910 -1.08567 1.02629 3.07912 -0.01077 3.12898 -2.15469 0.98507 2.12297 -1.02046 -3.12651 0.01531 0.01690 -3.12446 -3.14139 0.00142 -0.00004 -3.14041 3.14077 -0.00095 -0.00060 3.14087 0.88256 3.01053 -1.15612 -2.26755 -0.13957 1.97696 0.00073 -3.14109 3.14113 -0.00069 0.00051 -3.14084 -3.14095 0.00088 3.14098 -0.00082 -0.00039 3.14099 3.14159 0.00021 -0.00025 3.14156 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00006 0.00006 0.00005 -0.00012 -0.00003 0.00001 0.00000 0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00007 0.00002 -0.00014 -0.00005 0.00021 -0.00002 0.00019 -0.00011 -0.00008 0.00012 0.00000 -0.00001 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-0.00022 -0.00019 0.00019 0.00030 0.00017 0.00029 0.00007 0.00018 -0.00037 -0.00030 -0.00048 -0.00041 0.00008 0.00005 0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00007 -0.00278 -0.00276 -0.00293 -0.00321 -0.00319 -0.00336 -0.00005 -0.00008 -0.00003 -0.00006 -0.00006 -0.00007 -0.00009 -0.00010 0.00001 0.00004 0.00005 0.00007 0.00004 0.00001 0.00005 0.00003 0.00001 -0.00008 -0.00001 -0.00002 0.00000 0.00008 0.00004 0.00006 -0.00007 -0.00005 -0.00005 0.00000 0.00023 -0.00019 -0.00003 -0.00010 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00009 0.00000 -0.00006 0.00002 0.00017 0.00002 -0.00013 0.00012 -0.00012 -0.00005 0.00018 0.00003 -0.00009 0.00002 -0.00004 0.00003 0.00006 -0.00001 0.00002 -0.00002 -0.00011 0.00013 -0.00002 0.00000 0.00005 -0.00004 -0.00004 0.00007 -0.00004 -0.00008 -0.00002 0.00010 0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00005 0.00002 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-0.00076 -0.00075 -0.00075 -0.00045 -0.00044 -0.00044 -0.00064 -0.00064 -0.00063 0.00037 0.00036 0.00040 0.00040 0.00031 0.00030 -0.00026 -0.00024 -0.00025 -0.00024 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00343 -0.00298 -0.00329 -0.00451 -0.00406 -0.00437 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 3.70232 2.61572 1.88113 2.65268 1.87999 2.35479 2.35028 2.39052 2.39818 2.78015 2.62237 1.93168 2.94724 2.96607 2.91947 2.90452 2.08105 2.08063 2.89570 2.09842 2.09584 2.84316 2.68413 2.68559 2.87516 2.66635 2.06836 2.66035 2.06914 2.08402 2.08516 2.08672 2.66655 2.06644 2.66983 2.06639 1.91083 1.91552 2.10164 2.04787 2.10822 1.97017 1.88487 1.91987 1.95422 1.89378 1.83625 1.95938 1.88164 1.89364 1.92793 1.92957 1.86865 1.95545 1.94108 1.92555 1.88530 1.89884 1.85413 2.16225 1.95604 2.16272 2.13670 1.96242 2.18399 2.11305 2.10059 2.06955 2.14441 2.06448 2.07429 2.11723 2.14381 2.02210 2.10921 2.10505 2.06892 2.11284 2.06253 2.10781 1.90525 1.98052 1.89956 1.90468 1.87245 1.89836 2.07492 2.10624 2.10203 2.07288 2.10688 2.10342 2.07965 2.08131 2.12223 -0.05446 -3.12751 0.04975 -3.10438 -1.23449 0.93557 2.93076 2.14569 -1.96744 0.02775 0.06637 -3.06579 2.96108 -0.17108 -1.01634 1.11105 3.12913 3.13529 -1.02050 0.99757 1.11631 -3.03948 -1.02141 -2.52568 0.68449 -0.34609 2.86408 1.70761 -1.36542 -0.02402 3.10464 -2.18702 0.94164 2.00199 -1.15254 3.07962 -1.09160 0.96125 0.97884 3.09080 -1.13954 -1.08632 1.02565 3.07849 -0.01040 3.12935 -2.15429 0.98546 2.12328 -1.02015 -3.12677 0.01507 0.01665 -3.12470 -3.14137 0.00142 -0.00002 -3.14042 3.14077 -0.00094 -0.00059 3.14089 0.87913 3.00755 -1.15941 -2.27206 -0.14363 1.97259 0.00071 -3.14112 3.14112 -0.00070 0.00050 -3.14086 -3.14098 0.00084 3.14100 -0.00080 -0.00036 3.14102 3.14159 0.00021 -0.00023 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000016 0.009353 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962707e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 12 33 13 34 12 13 14 16 9 16 27 10 12 13 11 23 24 14 25 26 15 17 18 19 20 28 21 29 30 31 32 22 35 22 36 1.9592 1.3842 0.9955 1.4038 0.9948 1.246 1.2437 1.265 1.2692 1.4712 1.3876 1.0222 1.5594 1.5697 1.545 1.537 1.1012 1.101 1.5323 1.1104 1.1091 1.5045 1.4204 1.4212 1.5215 1.411 1.0945 1.4078 1.0949 1.1029 1.1034 1.1042 1.4111 1.0935 1.4128 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 9 9 16 8 8 8 10 10 12 9 9 9 11 11 23 10 10 10 14 14 25 2 2 4 3 3 5 6 6 11 14 14 17 7 7 8 15 15 20 15 15 21 16 16 16 30 30 31 17 17 22 18 18 22 1 1 20 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 33 34 16 27 27 10 12 13 12 13 13 11 23 24 23 24 24 14 25 26 25 26 26 4 9 9 5 9 9 11 15 15 17 18 18 8 19 19 20 28 28 21 29 29 30 31 32 31 32 32 22 35 35 22 36 36 20 21 21 109.4874 109.751 120.4161 117.3276 120.791 112.8926 107.9973 109.989 111.9751 108.5092 105.1965 112.2626 107.8246 108.4961 110.463 110.5506 107.0595 112.0424 111.2169 110.3287 108.0168 108.7925 106.2317 123.8908 112.0629 123.9213 122.4282 112.4311 125.1365 121.075 120.3549 118.57 122.8662 118.2851 118.8487 121.3085 122.8224 115.8673 120.8481 120.6142 118.5376 121.0565 118.176 120.7674 109.1509 113.473 108.8444 109.1185 107.2919 108.779 118.8853 120.6749 120.4397 118.7681 120.7159 120.516 119.1571 119.2497 121.5932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 34 34 16 16 16 27 27 27 9 9 27 27 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 9 9 9 23 23 23 24 24 24 10 10 25 25 26 26 6 6 11 11 14 14 18 18 14 14 17 17 7 7 7 8 8 8 15 15 28 28 15 15 29 29 17 17 35 35 18 18 36 2 2 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 13 13 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 9 5 9 10 12 13 10 12 13 7 19 7 19 11 23 24 11 23 24 11 23 24 2 4 2 4 2 4 3 5 3 5 3 5 14 25 26 14 25 26 14 25 26 6 15 6 15 6 15 17 18 17 18 20 28 20 28 21 29 21 29 30 31 32 30 31 32 22 35 22 35 22 36 22 36 1 21 1 21 1 20 1 -3.1287 -179.1993 2.8602 -177.8494 -70.7151 53.6368 167.9331 122.9856 -112.6625 1.6338 3.7805 -175.7398 169.602 -9.9184 -58.2147 63.6852 179.3117 179.6408 -58.4593 57.1671 63.9716 -174.1285 -58.5021 -144.7471 39.1837 -19.8465 164.0843 97.821 -78.2482 -1.5439 177.7237 -125.4821 53.7855 114.5279 -66.2046 176.4928 -62.5008 55.1182 56.1089 177.1153 -65.2658 -62.2045 58.8019 176.4208 -0.6172 179.2776 -123.4547 56.4401 121.6373 -58.4679 -179.136 0.8774 0.9684 -179.0182 -179.9887 0.0812 -0.0022 -179.9323 179.953 -0.0543 -0.0341 179.9586 50.5667 172.4908 -66.241 -129.9209 -7.9968 113.2714 0.0419 -179.971 179.9734 -0.0394 0.0294 -179.9569 -179.9631 0.0506 179.965 -0.0471 -0.0222 179.9657 179.9997 0.0119 -0.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.0568999999998 AuxInfo=1/0/N:19,17,18,20,21,11,10,16,15,22,14,12,13,9,1,8,7,6,2,4,3,5/E:(2,3)(4,5)(12,13)(19,21)(20,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,22.1/rA:36BrOOO1O1O1O1NCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s2s4s9;s3s5s9;s6s11;s14;s7s8;s15;s15;s16;s17;s18;s1s20s21;s10;s10;s11;s11;s8;s17;s18;s19;s19;s19;s2;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.018268 0.000000 9.165381 4.551393 0.000000 11.991270 2.245923 4.149894 0.000000 10.394691 3.403315 2.241016 3.477624 0.000000 6.866698 4.689757 4.883231 6.307745 4.722148 0.000000 9.552440 3.621505 4.754671 3.661003 5.319608 5.282103 0.000000 9.535722 3.529502 2.624883 2.878411 3.602110 5.130273 2.290047 0.000000 9.552746 2.401450 2.399129 2.482705 2.483018 4.183049 2.842067 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6.062753 2.159739 3.927403 3.415839 4.730816 4.723325 2.369878 2.381648 4.709516 0.000000 5.103446 7.307267 7.804791 8.812032 7.144191 2.458675 7.152643 7.040275 6.565252 5.080545 4.199431 7.622753 7.066424 2.675407 2.165203 7.335947 3.429811 1.094943 8.265520 3.924484 2.181245 3.429340 5.041834 5.098592 4.612442 4.641081 7.577583 4.341759 0.000000 10.273387 6.009912 5.566116 5.140970 6.884766 6.443731 2.724408 3.241489 4.534283 4.954889 5.115551 5.072706 5.704325 5.986445 6.710399 2.152219 6.713723 7.772072 1.102855 7.757928 8.695624 8.672888 4.538582 6.011488 5.851859 4.263426 3.508360 6.138828 8.028694 0.000000 10.259125 5.965051 4.299544 4.684301 6.058186 6.825372 3.364381 2.582000 4.053092 4.878654 4.934031 4.764119 4.816047 6.127308 6.791772 2.206756 6.520222 8.046329 1.103424 7.562675 8.920374 8.689083 4.856074 5.915914 5.359574 4.064858 2.312776 5.707555 8.462001 1.797490 0.000000 11.665060 5.658743 5.223966 4.187946 6.635513 7.374047 2.813554 3.138436 4.415333 5.317488 5.818632 4.542019 5.452027 6.949624 7.856591 2.149263 7.845813 9.027684 1.104190 8.985439 10.040057 10.004112 5.034003 6.265597 6.405522 5.129007 3.269693 7.129895 9.256079 1.777487 1.794776 0.000000 12.284683 0.995457 5.206576 2.413618 4.102216 5.730236 3.920269 4.343235 3.323335 3.704065 5.230004 1.956104 4.048848 6.043672 7.525716 4.525948 8.223692 8.442713 5.922022 9.630589 9.817182 10.331929 3.632770 3.404010 5.628407 5.748626 5.109329 7.816806 8.176484 6.539081 6.542315 6.000082 0.000000 10.001730 5.126684 0.994849 4.412068 2.410056 6.607369 5.788242 3.579825 3.318897 4.326976 4.356504 4.181588 1.975909 5.779629 6.457442 4.935551 6.077071 7.825260 5.627924 7.167935 8.708643 8.403009 5.284036 4.589705 3.696061 4.439285 3.016795 5.126112 8.305954 6.517892 5.163356 6.128417 5.800574 0.000000 3.018937 9.276652 7.000428 9.734154 7.545745 5.840828 8.440297 7.160732 7.302822 6.596677 5.060168 8.850610 7.180899 4.747997 3.455424 7.827430 2.181960 3.923245 8.125896 1.093515 3.453190 2.179533 7.072085 7.065366 4.751438 4.777660 7.012073 2.491844 5.017997 8.031554 7.661216 9.213192 10.270837 7.210812 0.000000 3.024314 9.666157 9.372081 10.974879 8.990155 4.884057 9.237618 8.870412 8.588633 7.235229 6.042175 9.827962 8.894278 4.690981 3.455733 9.221132 3.926454 2.179489 9.904785 3.453415 1.093489 2.181911 7.311779 7.349111 6.206565 6.244121 9.213689 5.020826 2.526443 9.578592 9.910129 10.968646 10.577644 9.756181 4.352843 0.000000 0.4898303 0.0712444 0.0707227 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= 243 243 243 243 243 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 10882 LenP2D= 34372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 8.21D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1059.55256585373 -1059.34018369085 0.212382162883 -1059.89220052771 -0.552016836863 -1059.93899896040 -0.046798432692 -1060.07511435062 -0.136115390218 -1060.08291392719 -0.007799576567 -1060.08443034390 -0.001516416715 -1060.08458593540 -0.000155591497 -1060.08459823395 -0.000012298549 -1060.08460071573 -0.000002481779 -1060.08460091147 -0.000000195736 -1060.08460094220 -0.000000030732 -1060.08460094452 -0.000000002318 -1060.08460094494 -0.000000000422 -1060.08460094500 -0.000000000062 -1060.08460094498 0.000000000020 -1060.08460094 16 1.047540931104e+03 -5.988825261991e+03 2.124473579044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418363. IVT= 207613 IEndB= 207613 NGot= 939524096 MDV= 454918109 LenX= 454918109 LenY= 454855667 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.60356392e-01 9.77719045e-01 1.51920795e+00 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 35 8 8 8 8 8 8 7 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 -0.016914945 0.006421377 0.002755900 -0.004967756 -0.018206908 -0.024009209 -0.012346321 0.018941283 0.022870794 0.059001376 0.024542676 0.025326613 0.023370959 -0.066061688 -0.005760960 0.008437716 -0.065594367 -0.040268111 -0.006880872 -0.006629356 -0.073773857 -0.002994695 0.004439707 0.001724987 0.009933043 0.004056727 -0.003150266 -0.003222959 -0.010129603 -0.017417623 0.007092977 0.010402095 0.004968323 -0.046332831 -0.015305034 -0.012965618 -0.011714769 0.050499606 -0.006346107 -0.012242035 0.058712936 0.035220264 0.008835663 -0.005919507 -0.003990322 0.007824422 -0.011884368 0.071820241 0.004290751 0.004883643 0.004821511 -0.002309863 -0.006382690 -0.007178068 0.002530755 0.020431144 -0.000532583 0.000846009 0.005817461 0.009737622 -0.004552707 -0.005628506 -0.009830443 -0.000214941 0.000797849 0.001191524 -0.000370592 -0.003487425 0.011374367 -0.000305760 0.007598402 0.005962417 -0.001509236 -0.000165473 -0.002513295 -0.002065131 -0.003454390 0.001374133 -0.000816128 0.003129592 -0.000808563 0.002070720 0.001251871 0.001731239 0.000929107 0.000112569 0.000578807 -0.000374558 -0.003073332 -0.000568817 -0.003103196 -0.002112189 0.004577119 0.002851116 -0.002192461 0.002012198 -0.003372697 0.003033453 0.005920203 0.001713440 -0.000254277 -0.005777628 -0.001398951 0.000970949 0.001397675 -0.001717112 0.000438234 -0.000474467 0.073773857 0.019525063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.11148546097 -1060.11154421056 -0.000058749591 -1060.11154320097 0.000001009591 -1060.11154455858 -0.000001357609 -1060.11154459092 -0.000000032341 -1060.11154459991 -0.000000008987 -1060.11154460101 -0.000000001101 -1060.11154460104 -0.000000000030 -1060.11154460111 -0.000000000067 -1060.11154460 9 1.046434961024e+03 -5.939518462980e+03 2.100470481763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418363. IVT= 207613 IEndB= 207613 NGot= 939524096 MDV= 454918109 LenX= 454918109 LenY= 454855667 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= 31125 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849424 -18.823676 -18.801263 -18.778570 -18.765025 -18.743879 -14.043431 -10.074286 -10.054800 -10.014594 -10.004086 -10.001940 -9.984651 -9.941811 -9.940865 -9.939713 -9.938396 -9.933533 -9.922396 -9.911478 -9.911275 -1.054759 -1.032803 -0.975076 -0.961550 -0.960903 -0.951104 -0.868733 -0.819419 -0.768518 -0.755392 -0.716504 -0.707339 -0.691715 -0.672242 -0.634484 -0.606768 -0.581505 -0.570809 -0.559744 -0.540851 -0.517096 -0.512325 -0.486241 -0.459792 -0.445496 -0.442397 -0.437372 -0.429197 -0.428627 -0.426183 -0.422026 -0.412094 -0.406118 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.21490 0.78569 0.97755 1.34046 1.33985 0.20929 0.53571 0.51218 0.01034 0.01964 0.02408 1.13236 0.85935 0.95625 0.88606 1.15753 1.15663 1.13477 0.35868 0.38632 0.35509 1.13234 0.85941 0.95038 0.88688 1.26681 1.19216 0.99294 0.51622 0.42573 0.22139 1.13254 0.85911 0.97811 0.85489 1.10467 1.12029 1.14876 0.23706 0.37743 0.40051 1.13255 0.85910 0.98026 0.85374 1.01142 1.05390 1.30560 0.35968 0.19660 0.43558 1.13255 0.85913 0.97753 0.87045 1.34254 0.96611 1.05344 0.44085 0.32738 0.23285 1.13252 0.85918 0.97165 0.87241 1.04253 1.28380 1.05115 0.38259 0.42362 0.24165 1.15916 0.83106 0.81871 0.76138 1.17746 0.93308 1.00231 0.49474 0.12232 0.16286 1.17438 0.81384 0.73232 0.57736 0.89785 0.78393 0.88174 -0.00555 -0.06993 0.01178 1.17425 0.81411 0.72104 0.67958 0.81291 0.95956 0.90212 0.00279 0.22643 0.13242 1.17422 0.81407 0.71902 0.68259 0.86988 0.92260 0.90092 0.08489 0.19402 0.17090 1.17465 0.81382 0.80469 0.23762 0.90026 0.75622 0.76491 0.12691 0.12573 0.13278 1.17465 0.81378 0.80359 0.27828 0.72002 0.86083 0.84490 0.19376 0.10279 0.10746 1.17464 0.81372 0.78976 0.36639 0.92938 0.69027 0.83401 0.03968 0.16270 0.07678 1.17437 0.81385 0.75302 0.47561 0.90556 0.80422 0.89484 -0.08616 0.15716 -0.18812 1.17458 0.81417 0.79759 0.23445 0.72530 0.90365 0.84123 0.14773 0.05250 0.04538 1.17439 0.81398 0.75404 0.57062 0.93100 0.77472 0.90226 0.08646 0.21031 0.11340 1.17441 0.81399 0.75728 0.55895 0.91018 0.76330 0.92770 0.03031 0.20871 0.19398 1.17418 0.81432 0.72566 0.72101 0.94080 0.87349 0.92761 0.24036 0.15878 0.20797 1.17438 0.81404 0.75350 0.53090 0.90145 0.79878 0.91712 -0.07510 0.21619 0.16879 1.17439 0.81406 0.75501 0.53411 0.94178 0.78650 0.88740 0.07196 0.18121 0.04265 1.17457 0.81397 0.75312 0.66293 0.78116 0.81696 0.91395 -0.00723 0.22876 0.07204 0.50467 0.20619 0.50685 0.21546 0.50874 0.24884 0.50593 0.24228 0.48333 0.16091 0.51725 0.23208 0.50783 0.20605 0.50361 0.24045 0.51023 0.27345 0.50249 0.23524 0.47014 0.13748 0.46648 0.13428 0.51205 0.23425 0.51150 0.23063 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 Br O O O O O O N 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 0.030310 -0.383048 -0.444270 -0.213372 -0.188429 -0.202824 -0.261107 -0.463083 0.202281 -0.425206 -0.533094 0.162393 0.099938 0.122671 0.295651 0.263411 -0.331175 -0.338821 -0.784176 -0.200068 -0.189062 -0.210235 0.289144 0.277682 0.242422 0.251789 0.355758 0.250667 0.286112 0.255940 0.216325 0.262272 0.392381 0.399246 0.253703 0.257873 0.00000 -3.41155516e-01 7.03336665e-01 2.01117436e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8671 1.7877 5.1119 5.4845 -147.6266 -136.2027 -129.6948 -1.3095 6.3741 6.9457 -9.7852 1.6387 8.1466 -1.3095 6.3741 6.9457 195.4874 14.0785 35.5707 101.0942 -49.5735 -47.0837 77.8680 -24.6183 -12.3971 18.2320 -12697.5154 -1451.4402 -1072.4072 -30.7970 116.5464 191.8996 24.5862 209.2019 -49.6828 -2214.1459 -2082.0775 -471.3903 179.9149 8.6680 -57.1150 0 -1060.1115446 7.269E-9 3.142E-5 -7.2750811,1.2183069,6.0567742,-0.9736165,4.7390001,5.1639277 C01 [X(C14H14Br1N1O6)] -0.3411555 0.7033367 2.0111744 @ -0.000004067 0.000007654 -0.000005249 0.000012074 0.000015162 0.000010966 -0.000007304 -0.000025043 -0.000010101 0.000055002 0.000024990 0.000015393 -0.000004198 -0.000054363 0.000008634 0.000015745 -0.000022547 -0.000039597 -0.000009486 0.000028549 0.000115397 0.000023007 -0.000035505 0.000005159 0.000095383 0.000019536 0.000061458 -0.000062096 -0.000031940 -0.000038712 0.000008814 0.000013341 -0.000024701 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AuxInfo=1/0/N:19,17,18,20,21,11,10,16,15,22,14,12,13,9,1,8,7,6,2,4,3,5/E:(2,3)(4,5)(12,13)(19,21)(20,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,22.1/rA:36BrOOO1O1O1O1NCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s2s4s9;s3s5s9;s6s11;s14;s7s8;s15;s15;s16;s17;s18;s1s20s21;s10;s10;s11;s11;s8;s17;s18;s19;s19;s19;s2;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000234725 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14BrNO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.0568999999998 0 1 AuxInfo=1/0/N:19,17,18,20,21,11,10,16,15,22,14,12,13,9,1,8,7,6,2,4,3,5/E:(2,3)(4,5)(12,13)(19,21)(20,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,22.1/rA:36BrOOO1O1O1O1NCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s2s4s9;s3s5s9;s6s11;s14;s7s8;s15;s15;s16;s17;s18;s1s20s21;s10;s10;s11;s11;s8;s17;s18;s19;s19;s19;s2;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17275.inp" -scrdir="/scratch/" chk=000234725-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234725 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 79 16 16 16 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000048 0.097909 0.028780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1732.5014728980 249 579 249 80 80 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 36 36 36 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 0 358.0568999999998 AuxInfo=1/0/N:19,17,18,20,21,11,10,16,15,22,14,12,13,9,1,8,7,6,2,4,3,5/E:(2,3)(4,5)(12,13)(19,21)(20,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,22.1/rA:36BrOOO1O1O1O1NCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s2s4s9;s3s5s9;s6s11;s14;s7s8;s15;s15;s16;s17;s18;s1s20s21;s10;s10;s11;s11;s8;s17;s18;s19;s19;s19;s2;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.305919 0.000000 9.771723 4.486586 0.000000 12.161030 2.322118 3.723161 0.000000 9.918869 3.378364 2.321565 3.762394 0.000000 6.978008 4.859528 5.989854 6.428593 5.176935 0.000000 10.557842 3.438769 4.810787 3.164781 5.248640 5.004153 0.000000 9.690952 3.606738 2.585203 2.860198 3.659775 5.004294 2.316584 0.000000 9.684658 2.452037 2.452077 2.489935 2.478970 4.333660 2.799134 1.471241 0.000000 8.648835 2.719021 3.568170 3.761754 3.006365 2.783118 3.128625 2.526102 1.559390 0.000000 7.180496 4.238934 3.694004 5.031135 3.545716 2.439101 4.043817 3.032347 2.571013 1.536997 0.000000 11.144644 1.384218 3.438168 1.246047 3.037534 5.223863 2.811301 2.460841 1.569736 2.593789 3.966279 0.000000 9.711762 3.257694 1.403784 3.129444 1.243658 5.039621 4.300845 2.470937 1.544976 2.519583 3.044498 2.474361 0.000000 6.283720 5.087189 5.190950 6.288879 4.726697 1.264971 4.929664 4.431725 3.936655 2.545230 1.532337 5.138403 4.460027 0.000000 4.780113 6.557628 5.978524 7.616238 5.752763 2.405703 6.149267 5.470619 5.179052 3.942290 2.610904 6.512918 5.497038 1.504547 0.000000 10.189952 3.939586 3.944470 3.152212 4.898327 5.310385 1.269172 1.387607 2.481357 3.176570 3.785493 2.934507 3.773349 4.926485 5.988383 0.000000 4.238646 7.231403 5.693180 7.931863 5.899108 3.703225 6.598045 5.517987 5.454579 4.535302 3.012107 6.942215 5.542193 2.569137 1.420355 6.165094 0.000000 4.236923 7.515867 7.366576 8.798041 6.947031 2.821827 7.175588 6.773576 6.424205 5.055814 3.900995 7.648488 6.799285 2.511924 1.421158 7.168803 2.446424 0.000000 10.560975 5.412316 4.686995 4.254273 6.111570 6.488676 2.453358 2.466263 3.842824 4.574422 4.878030 4.319167 4.903871 5.977832 6.806917 1.521458 6.762214 7.986176 0.000000 2.919441 8.638261 6.876253 9.311421 7.164804 4.868012 7.908810 6.825565 6.840066 5.945377 4.422945 8.342971 6.847796 3.858722 2.462424 7.438439 1.410981 2.829760 7.887649 0.000000 2.922205 8.877144 8.323225 10.062730 8.053925 4.229567 8.398454 7.881141 7.639495 6.352392 5.073369 8.941384 7.905336 3.819303 2.462883 8.293873 2.832987 1.407786 8.965493 2.464953 0.000000 1.959152 9.356006 8.092218 10.272836 8.130517 5.057508 8.703790 7.884727 7.798919 6.707433 5.262853 9.228277 7.907417 4.324686 2.820961 8.393667 2.430122 2.427421 8.904568 1.411064 1.412826 0.000000 8.937496 2.754533 4.445872 3.899418 4.011886 2.679874 2.498155 2.787701 2.166963 1.101234 2.181410 2.791266 3.463919 2.771805 4.210575 2.924413 4.970484 5.164487 4.332244 6.351799 6.503929 6.991437 0.000000 8.948762 2.447367 3.997928 4.028546 2.726701 2.772472 3.953849 3.451499 2.175621 1.101030 2.182367 2.791325 2.719204 2.820892 4.240449 4.147641 4.976847 5.205771 5.598161 6.355668 6.535686 7.007398 1.770984 0.000000 7.048596 4.641128 3.241972 5.316353 3.036241 3.153546 4.884731 3.428253 2.858986 2.197911 1.110449 4.306675 2.723864 2.152613 2.837965 4.458536 2.902194 4.171509 5.485697 4.240936 5.197900 5.205655 3.109632 2.536962 0.000000 7.085703 4.789617 3.682871 5.155785 4.179130 3.151843 3.763593 2.662436 2.786241 2.185585 1.109067 4.256632 3.394601 2.161716 2.864408 3.278178 2.927399 4.203235 4.106011 4.270875 5.234035 5.241119 2.563540 3.100835 1.775281 0.000000 9.724440 4.402353 2.067809 3.336747 3.770543 5.703235 3.229091 1.022211 2.142498 3.285845 3.485983 3.159342 2.528042 4.958944 5.810445 2.102993 5.609360 7.181167 2.627905 6.830174 8.178247 8.007874 3.718281 4.158650 3.622363 2.994212 0.000000 5.078909 6.826133 4.749921 7.254127 5.256312 4.066652 6.131044 4.758360 4.811830 4.168721 2.651755 6.358991 4.782240 2.812701 2.190620 5.528412 1.094535 3.446148 6.062753 2.159739 3.927403 3.415839 4.730817 4.723325 2.369878 2.381648 4.709516 0.000000 5.103446 7.307267 7.804791 8.812032 7.144191 2.458675 7.152643 7.040275 6.565252 5.080545 4.199431 7.622753 7.066424 2.675407 2.165203 7.335947 3.429811 1.094942 8.265520 3.924484 2.181244 3.429341 5.041834 5.098592 4.612442 4.641081 7.577583 4.341759 0.000000 10.273387 6.009912 5.566116 5.140969 6.884766 6.443730 2.724408 3.241488 4.534282 4.954888 5.115551 5.072705 5.704325 5.986445 6.710399 2.152219 6.713723 7.772072 1.102855 7.757928 8.695624 8.672888 4.538582 6.011487 5.851858 4.263426 3.508360 6.138829 8.028694 0.000000 10.259126 5.965051 4.299544 4.684301 6.058187 6.825372 3.364381 2.582000 4.053093 4.878654 4.934031 4.764119 4.816047 6.127308 6.791773 2.206757 6.520223 8.046330 1.103424 7.562675 8.920375 8.689084 4.856074 5.915915 5.359575 4.064858 2.312776 5.707556 8.462001 1.797490 0.000000 11.665060 5.658743 5.223966 4.187946 6.635514 7.374046 2.813554 3.138436 4.415333 5.317488 5.818632 4.542018 5.452026 6.949623 7.856591 2.149263 7.845813 9.027683 1.104189 8.985439 10.040056 10.004112 5.034002 6.265597 6.405522 5.129007 3.269693 7.129895 9.256078 1.777486 1.794776 0.000000 12.284683 0.995456 5.206576 2.413618 4.102216 5.730236 3.920269 4.343234 3.323335 3.704065 5.230004 1.956104 4.048848 6.043672 7.525716 4.525947 8.223692 8.442713 5.922022 9.630589 9.817181 10.331929 3.632770 3.404010 5.628407 5.748625 5.109329 7.816806 8.176484 6.539080 6.542315 6.000082 0.000000 10.001730 5.126684 0.994849 4.412067 2.410056 6.607368 5.788241 3.579826 3.318897 4.326976 4.356504 4.181587 1.975909 5.779629 6.457442 4.935551 6.077071 7.825261 5.627924 7.167935 8.708643 8.403009 5.284036 4.589704 3.696061 4.439284 3.016795 5.126112 8.305953 6.517892 5.163357 6.128417 5.800573 0.000000 3.018937 9.276653 7.000428 9.734154 7.545745 5.840827 8.440296 7.160732 7.302822 6.596677 5.060168 8.850610 7.180899 4.747997 3.455424 7.827430 2.181960 3.923245 8.125896 1.093516 3.453190 2.179533 7.072085 7.065365 4.751437 4.777660 7.012073 2.491844 5.017997 8.031554 7.661216 9.213191 10.270837 7.210812 0.000000 3.024314 9.666157 9.372081 10.974879 8.990155 4.884057 9.237618 8.870411 8.588633 7.235228 6.042175 9.827962 8.894278 4.690981 3.455733 9.221132 3.926454 2.179488 9.904785 3.453415 1.093489 2.181912 7.311779 7.349110 6.206565 6.244121 9.213688 5.020826 2.526443 9.578592 9.910129 10.968645 10.577643 9.756180 4.352842 0.000000 C14H14BrNO6 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 0 358.0568999999998 AuxInfo=1/0/N:19,17,18,20,21,11,10,16,15,22,14,12,13,9,1,8,7,6,2,4,3,5/E:(2,3)(4,5)(12,13)(19,21)(20,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,22.1/rA:36BrOOO1O1O1O1NCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s2s4s9;s3s5s9;s6s11;s14;s7s8;s15;s15;s16;s17;s18;s1s20s21;s10;s10;s11;s11;s8;s17;s18;s19;s19;s19;s2;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4898303 0.0712444 0.0707227 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= 12720 NPrTT= 65109 LenC2= 10882 LenP2D= 34372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 8.21D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 243 243 243 243 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1059.56226150181 -1058.42209399837 1.140167503441 -1059.19992396670 -0.777829968330 -1059.75199905077 -0.552075084068 -1060.03108704112 -0.279087990351 -1060.09293367086 -0.061846629741 -1060.10801845638 -0.015084785516 -1060.11113486433 -0.003116407947 -1060.11146606002 -0.000331195697 -1060.11154118128 -0.000075121257 -1060.11154624928 -0.000005067999 -1060.11154699059 -0.000000741315 -1060.11154706475 -0.000000074158 -1060.11154708386 -0.000000019105 -1060.11154708835 -0.000000004488 -1060.11154708881 -0.000000000462 -1060.11154708889 -0.000000000084 -1060.11154708886 0.000000000033 -1060.11154709 18 1.046435234303e+03 -5.939518884775e+03 2.100470630485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=492418771. IVT= 208021 IEndB= 208021 NGot= 939524096 MDV= 454917701 LenX= 454917701 LenY= 454855259 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523483 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=492221728. 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.68D+02 1.38D+01. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.66D+02 3.33D+00. 108 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 9.83D-01 1.84D-01. 108 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.15D-03 4.99D-03. 87 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.93D-07 8.89D-05. 18 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.03D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.89D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 541 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.645 -14.208 160.794 -14.724 24.549 157.674 427.714 -30.097 313.050 -38.379 92.418 320.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3339.200S 2017-12-18T09:19:05.000+01:00 -18.84942 -18.82368 -18.80127 -18.77857 -18.76502 -18.74387 -14.04342 -10.07429 -10.05479 -10.01458 -10.00408 -10.00194 -9.98465 -9.94181 -9.94087 -9.93971 -9.93840 -9.93354 -9.92239 -9.91148 -9.91127 -1.05476 -1.03280 -0.97508 -0.96155 -0.96090 -0.95110 -0.86873 -0.81942 -0.76852 -0.75539 -0.71650 -0.70734 -0.69171 -0.67224 -0.63448 -0.60677 -0.58150 -0.57081 -0.55974 -0.54085 -0.51709 -0.51232 -0.48624 -0.45979 -0.44550 -0.44240 -0.43737 -0.42920 -0.42863 -0.42618 -0.42203 -0.41209 -0.40612 -0.40473 -0.39421 -0.38744 -0.37517 -0.37331 -0.36526 -0.36332 -0.35126 -0.34907 -0.34145 -0.33897 -0.33684 -0.32481 -0.32125 -0.31239 -0.31153 -0.28964 -0.28613 -0.26839 -0.26744 -0.25787 -0.24816 -0.23685 -0.23596 -0.21465 -0.21450 -0.10980 -0.09253 -0.06750 -0.05947 -0.05872 -0.03399 -0.02555 0.00289 0.03087 0.03563 0.04539 0.04992 0.05935 0.07708 0.08055 0.08513 0.09232 0.09469 0.10618 0.11964 0.12549 0.13592 0.13769 0.14229 0.14701 0.14986 0.15316 0.15734 0.16372 0.16960 0.18057 0.18492 0.18981 0.19936 0.20577 0.21182 0.22819 0.23725 0.24079 0.25048 0.25626 0.25944 0.26655 0.26713 0.27478 0.28331 0.28464 0.30175 0.30471 0.31354 0.31917 0.32025 0.32392 0.33010 0.33952 0.34379 0.34832 0.35451 0.36698 0.37842 0.38032 0.38300 0.38740 0.39511 0.39608 0.40520 0.40925 0.41377 0.42619 0.43564 0.43823 0.45024 0.45779 0.46423 0.47201 0.47457 0.48269 0.48495 0.49096 0.51237 0.51927 0.52854 0.53612 0.54881 0.56248 0.58149 0.58210 0.59205 0.60137 0.61174 0.62342 0.63357 0.64464 0.65323 0.65621 0.66691 0.71763 0.74122 0.74704 0.75064 0.75420 0.76406 0.79819 0.80051 0.81166 0.81481 0.81695 0.83493 0.85087 0.85296 0.88186 0.88812 0.89733 0.91653 0.92653 0.93366 0.94684 0.95259 0.96108 0.97676 0.99384 1.00546 1.03253 1.04682 1.05364 1.08364 1.10439 1.11180 1.12405 1.15642 1.16334 1.17643 1.20493 1.21749 1.25242 1.27382 1.30064 1.35239 1.42632 1.45773 1.50734 1.60560 1.65319 1.66300 1.70127 1.73046 1.77597 7.53980 22.27913 22.37190 22.41563 22.47065 22.48434 22.53981 22.55848 22.57945 22.60560 22.62359 22.67085 22.67334 22.69300 22.75457 31.51351 41.42456 41.45463 41.52397 41.53598 41.55065 41.55720 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 Br O O O O O O N 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 0.030292 -0.383057 -0.444237 -0.213386 -0.188387 -0.202831 -0.261189 -0.463078 0.202269 -0.425242 -0.533052 0.162468 0.099857 0.122658 0.295678 0.263568 -0.331174 -0.338787 -0.784224 -0.200051 -0.189147 -0.210137 0.289104 0.277677 0.242401 0.251736 0.355729 0.250676 0.286098 0.255958 0.216324 0.262283 0.392381 0.399251 0.253678 0.257894 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 Br O O O O O O N C C C C C C C C C C C C C C 0.030292 0.009324 -0.044986 -0.213386 -0.188387 -0.202831 -0.261189 -0.107349 0.202269 0.141539 -0.038915 0.162468 0.099857 0.122658 0.295678 0.263568 -0.080499 -0.052689 -0.049659 0.053627 0.068747 -0.210137 0.00000 -4.40024352e-01 1.23945678e+00 1.71069173e+00 2.70644908e+02 -1.42083037e+01 1.60793593e+02 -1.47235389e+01 2.45489665e+01 1.57674123e+02 -5.0860 -1.7066 -0.0002 0.0005 0.0007 5.3667 11.8433 21.8949 28.2344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4781 21.7876 28.2204 39.9250 46.8546 52.2158 64.9494 74.4986 95.2248 99.1299 110.1580 121.2706 125.5363 152.2571 175.6682 216.6764 239.5555 251.4846 269.3021 288.3204 313.3887 346.8855 356.7973 384.6051 405.8121 434.5012 456.5593 491.3044 495.0786 517.5836 538.3786 568.3745 575.4874 595.6354 610.1441 620.8329 624.1974 635.5743 662.4315 685.8066 707.3508 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2.7649 2.6064 2.1606 2.6862 1.4190 2.5179 1.1411 1.8076 2.1943 1.9329 1.8641 1.3890 1.5980 2.0044 1.5465 1.7656 4.3357 1.2305 3.8534 1.1194 1.0766 1.1133 1.1966 2.2653 1.5599 7.6670 6.4214 8.0956 6.6211 10.4362 9.7927 1.0600 1.0361 1.0972 1.0606 1.0988 1.1000 1.1036 1.0881 1.0889 1.0961 1.0973 1.0641 1.0645 1.0783 0.0007 0.0012 0.0041 0.0064 0.0045 0.0033 0.0073 0.0279 0.0415 0.0198 0.0426 0.0311 0.0577 0.0565 0.1566 0.1720 0.1661 0.1723 0.3835 0.2771 0.2777 0.2942 0.3988 0.6937 0.2781 0.6330 0.4085 0.7222 0.4758 0.4908 0.5548 0.4304 0.3906 0.3652 0.3524 1.5255 0.5458 0.5098 0.9425 1.4109 1.0662 1.0828 2.0046 0.6321 1.0296 0.6589 0.6208 2.1233 2.8460 0.9480 1.2995 1.3722 2.2593 0.8063 1.4388 1.9355 1.0669 1.7941 1.7227 1.4939 1.9115 1.0335 1.9544 0.9465 1.5383 1.9046 1.8063 1.8052 1.3698 1.5895 2.0067 1.5633 1.9093 4.7871 1.3968 4.4127 1.3580 1.3314 1.3931 1.5096 2.8853 2.0006 11.0037 9.5192 12.2832 10.1178 16.7301 16.1298 5.4748 5.4890 5.8709 5.8431 6.2092 6.2564 6.3542 6.3608 6.3818 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