Gaussian 09 GINC-KIMIK2063 CBGUSER 000043233 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 289.0532999999998 0 1 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21481.inp" -scrdir="/scratch/" chk=000043233.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 000043233 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.726 1.7212 1.442 1.4262 1.4416 1.4265 1.3332 1.4573 1.35 1.3346 1.3128 1.3655 1.5284 1.5216 1.0968 1.0972 1.3963 1.3961 1.5013 1.0954 1.0926 1.0911 1.0934 1.3948 1.3949 1.0866 1.395 1.088 1.3949 1.087 1.081 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 9 5 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 105.0417 105.3807 120.2421 112.385 127.3729 100.3156 102.3865 108.6077 107.9104 110.864 108.5493 110.4632 110.3666 112.2027 106.3488 106.558 111.7892 111.6768 107.9384 121.735 118.4508 119.8143 103.0973 108.215 110.7747 111.725 113.4629 109.3263 103.3925 110.3576 110.1059 112.1442 112.59 108.2036 121.1719 118.7376 120.0905 120.095 121.5491 118.3508 120.0024 120.0953 119.9023 119.9992 119.2069 120.7937 109.1069 124.3401 126.553 120.0349 119.9665 119.9986 115.806 121.0532 123.1408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 15 -14.4097 -131.8986 107.1308 31.9387 -86.5281 153.639 -10.2428 106.8382 -132.0284 29.463 -90.6453 149.9707 179.9502 0.0003 90.0714 -147.412 -32.4463 -89.9869 32.5296 147.4953 0.0215 -179.9747 -179.924 0.0798 -0.0223 179.948 -0.0319 179.9643 0.0352 -179.9345 59.36 -60.0186 178.9285 -58.1666 -177.5452 61.4019 -179.3596 61.2618 -59.791 29.4997 -150.4971 149.9441 -30.0527 -90.0085 89.9947 0.0435 -179.9967 -179.9598 0.0001 179.9961 -0.8353 -0.0008 179.1679 -38.5519 80.3279 -157.3543 77.4355 -163.6846 -41.3668 -158.4181 -39.5382 82.7796 179.9665 -0.0289 0.0057 -179.9898 -0.0042 179.8156 -179.1992 0.6206 -179.9928 -0.0107 0.0027 179.9848 179.9921 0.01 0.1752 -179.8069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 9149 LenP2D= 29650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.22D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00341 0.00556 0.00837 0.01156 0.01554 0.01644 0.02122 0.02150 0.02155 0.02156 0.02158 0.02160 0.02296 0.02348 0.02532 0.03409 0.04208 0.04641 0.05244 0.05306 0.05603 0.05688 0.06003 0.06546 0.06678 0.08520 0.09418 0.10145 0.10920 0.11107 0.11362 0.12242 0.12845 0.14767 0.15602 0.15998 0.16001 0.16015 0.16064 0.18818 0.21312 0.22076 0.22421 0.22884 0.23681 0.24283 0.24438 0.24905 0.25112 0.28476 0.28978 0.30141 0.30471 0.33042 0.33902 0.34126 0.34160 0.34419 0.34428 0.34593 0.34822 0.35086 0.35170 0.35283 0.35863 0.35929 0.36093 0.37002 0.37683 0.38850 0.40218 0.41200 0.43040 0.45189 0.46077 0.46422 0.47056 0.47614 0.52717 0.53672 0.56748 0.58395 0.68804 RFO step: Lambda=-2.86157793D-07. 1 2 3 0.00195666 0.00000234 0.00000000 0.00000300 0.00000268 0.00000268 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 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 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 3.45399 3.43572 2.79063 2.80520 2.78964 2.80650 2.65441 2.75953 2.61001 2.57407 2.56174 2.63455 2.93368 2.90502 2.08305 2.08028 2.67804 2.68150 2.90475 2.09065 2.07915 2.08776 2.08093 2.66364 2.66434 2.06534 2.65864 2.06442 2.65872 2.06570 2.05102 2.05347 1.85800 1.88392 2.10032 1.91756 2.26516 1.77707 1.79909 1.85719 1.88925 1.95513 1.91665 1.89467 1.94867 1.96509 1.91755 1.87334 1.90567 1.89337 1.90785 2.16166 2.07877 2.04253 1.78628 1.92166 1.86254 1.95658 1.99721 1.93103 1.79319 1.91311 1.86931 1.95777 1.99271 1.92967 2.13155 2.01586 2.13575 2.13218 2.05097 2.09999 2.06477 2.10416 2.11425 2.06723 2.10876 2.10719 1.92235 2.15380 2.20699 2.07205 2.08738 2.12375 2.00871 2.12098 2.15346 -0.33154 -2.39070 1.73646 0.60251 -1.48071 2.70595 -0.08827 1.95271 -2.19560 0.45254 -1.63188 2.55719 -3.12367 0.00174 1.85220 -2.30296 -0.23018 -1.26958 0.85845 2.93122 -0.00184 -3.13343 3.12157 -0.01002 -0.00113 -3.13316 0.00105 3.13226 0.00009 3.13192 0.97552 -1.15922 3.04622 -1.04527 3.10318 1.02543 3.13544 1.00070 -1.07705 0.92340 -2.24203 2.96905 -0.19639 -1.19884 1.91891 -0.00966 3.13910 -3.12787 0.02089 -3.13437 0.01774 -0.01501 3.13710 -0.63946 1.41360 -2.65698 1.41910 -2.81103 -0.59842 -2.64681 -0.59376 1.61886 3.13418 -0.00569 -0.01414 3.12918 0.00269 -3.14010 3.13348 -0.00931 -3.13970 0.00079 0.00016 3.14065 -3.13797 0.00474 0.00482 -3.13566 0.00010 0.00000 -0.00001 0.00005 -0.00003 0.00006 0.00004 0.00004 -0.00005 -0.00003 -0.00005 0.00005 0.00000 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00006 0.00001 0.00009 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00004 -0.00009 -0.00005 -0.00001 0.00004 0.00002 -0.00005 -0.00007 0.00002 0.00004 -0.00008 0.00000 0.00004 0.00005 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00044 0.00023 -0.00034 0.00018 0.00006 0.00024 0.00005 0.00004 -0.00024 -0.00010 -0.00015 -0.00006 0.00027 0.00000 0.00002 -0.00007 0.00012 0.00001 -0.00011 0.00000 -0.00005 -0.00006 -0.00001 0.00006 0.00010 0.00000 0.00015 -0.00005 -0.00013 0.00001 0.00002 0.00000 -0.00014 -0.00015 0.00033 -0.00009 -0.00026 0.00005 0.00000 0.00014 -0.00009 -0.00033 -0.00023 0.00020 0.00030 -0.00020 -0.00020 0.00023 -0.00005 0.00028 -0.00005 -0.00014 0.00023 -0.00009 -0.00002 -0.00026 0.00032 -0.00005 0.00001 0.00001 0.00002 -0.00033 0.00037 0.00005 -0.00006 -0.00006 0.00007 -0.00022 0.00016 -0.00001 -0.00014 0.00015 -0.00019 0.00010 0.00009 0.00003 0.00007 -0.00010 0.00011 -0.00003 -0.00008 0.00009 -0.00019 0.00010 -0.00007 0.00007 0.00000 -0.00056 -0.00033 -0.00042 0.00035 0.00054 0.00049 0.00062 0.00047 0.00082 -0.00038 -0.00031 -0.00027 0.00070 -0.00017 -0.00359 -0.00393 -0.00396 -0.00253 -0.00287 -0.00290 0.00020 0.00021 -0.00077 -0.00075 0.00009 0.00021 -0.00013 -0.00014 0.00002 -0.00010 -0.00014 0.00028 0.00021 -0.00014 0.00029 0.00021 -0.00043 0.00000 -0.00008 0.00074 0.00092 0.00084 0.00103 0.00088 0.00106 -0.00033 -0.00036 -0.00051 -0.00054 -0.00016 -0.00064 0.00001 -0.00047 0.00002 -0.00033 -0.00041 -0.00032 -0.00067 -0.00075 -0.00034 -0.00069 -0.00078 0.00057 0.00043 0.00060 0.00045 0.00044 0.00049 0.00093 0.00098 0.00003 -0.00012 0.00018 0.00002 -0.00053 -0.00038 -0.00058 -0.00043 0.00011 -0.00009 -0.00002 -0.00002 0.00005 0.00011 0.00007 0.00003 0.00001 0.00000 0.00004 0.00012 -0.00023 0.00007 -0.00006 0.00008 0.00003 -0.00005 -0.00006 0.00006 0.00000 0.00005 0.00004 -0.00006 0.00005 0.00002 0.00006 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00035 0.00004 -0.00006 0.00012 -0.00007 -0.00010 -0.00001 0.00004 0.00020 -0.00011 -0.00056 0.00026 0.00014 -0.00027 -0.00001 0.00006 0.00024 -0.00009 0.00007 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00011 -0.00012 0.00023 -0.00029 0.00011 0.00012 -0.00004 -0.00013 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00007 0.00003 -0.00010 -0.00001 -0.00003 0.00004 -0.00007 0.00012 -0.00005 0.00001 0.00006 -0.00007 0.00006 -0.00004 -0.00002 -0.00238 -0.00185 -0.00209 0.00116 0.00112 0.00127 0.00273 0.00270 0.00269 -0.00197 -0.00210 -0.00185 0.00039 -0.00001 0.00197 0.00209 0.00220 0.00246 0.00258 0.00269 0.00003 -0.00013 -0.00042 -0.00058 -0.00001 -0.00010 -0.00004 0.00013 0.00003 0.00012 -0.00012 -0.00010 -0.00027 0.00001 0.00004 -0.00013 -0.00003 -0.00001 -0.00018 0.00035 0.00060 0.00050 0.00076 0.00007 0.00032 0.00033 0.00030 0.00008 0.00005 -0.00037 -0.00049 -0.00013 -0.00025 0.00043 0.00028 0.00018 0.00043 0.00028 0.00017 0.00039 0.00024 0.00013 0.00002 0.00015 0.00004 0.00017 0.00011 0.00012 0.00024 0.00024 0.00002 -0.00007 -0.00011 -0.00019 -0.00009 -0.00001 -0.00010 -0.00001 0.00055 0.00015 -0.00036 0.00016 0.00012 0.00035 0.00012 0.00007 -0.00022 -0.00010 -0.00011 0.00007 0.00003 0.00007 -0.00003 0.00001 0.00015 -0.00004 -0.00017 0.00006 -0.00005 -0.00001 0.00004 0.00000 0.00015 0.00002 0.00021 -0.00004 -0.00013 0.00002 0.00003 0.00000 -0.00046 -0.00009 0.00028 0.00003 -0.00033 -0.00006 0.00000 0.00020 0.00011 -0.00045 -0.00079 0.00046 0.00044 -0.00048 -0.00021 0.00029 0.00020 0.00019 0.00002 -0.00012 0.00025 -0.00012 -0.00002 -0.00028 0.00031 0.00000 0.00011 -0.00011 0.00026 -0.00062 0.00048 0.00017 -0.00010 -0.00018 0.00007 -0.00021 0.00014 0.00004 -0.00015 0.00012 -0.00012 0.00013 -0.00001 0.00003 0.00004 -0.00006 0.00004 0.00010 -0.00013 0.00009 -0.00012 0.00003 -0.00001 0.00003 -0.00001 -0.00295 -0.00217 -0.00251 0.00151 0.00165 0.00176 0.00335 0.00318 0.00352 -0.00235 -0.00240 -0.00212 0.00109 -0.00018 -0.00162 -0.00184 -0.00177 -0.00007 -0.00029 -0.00022 0.00023 0.00009 -0.00118 -0.00133 0.00008 0.00011 -0.00017 -0.00002 0.00005 0.00002 -0.00026 0.00018 -0.00006 -0.00013 0.00032 0.00007 -0.00046 -0.00001 -0.00026 0.00108 0.00152 0.00135 0.00179 0.00095 0.00138 -0.00001 -0.00005 -0.00044 -0.00049 -0.00053 -0.00113 -0.00012 -0.00072 0.00045 -0.00004 -0.00024 0.00011 -0.00039 -0.00058 0.00004 -0.00045 -0.00064 0.00060 0.00058 0.00064 0.00062 0.00055 0.00061 0.00116 0.00122 0.00005 -0.00019 0.00007 -0.00017 -0.00063 -0.00039 -0.00068 -0.00044 3.45454 3.43587 2.79028 2.80535 2.78976 2.80685 2.65453 2.75960 2.60978 2.57397 2.56162 2.63461 2.93371 2.90509 2.08301 2.08029 2.67819 2.68145 2.90458 2.09071 2.07910 2.08775 2.08097 2.66364 2.66449 2.06535 2.65886 2.06438 2.65859 2.06572 2.05106 2.05347 1.85754 1.88384 2.10060 1.91760 2.26483 1.77701 1.79909 1.85738 1.88936 1.95469 1.91585 1.89513 1.94912 1.96461 1.91734 1.87364 1.90587 1.89355 1.90787 2.16154 2.07901 2.04241 1.78626 1.92138 1.86285 1.95658 1.99732 1.93092 1.79345 1.91249 1.86979 1.95795 1.99261 1.92949 2.13163 2.01564 2.13590 2.13222 2.05082 2.10011 2.06465 2.10429 2.11424 2.06726 2.10880 2.10713 1.92239 2.15389 2.20686 2.07215 2.08726 2.12378 2.00870 2.12100 2.15344 -0.33449 -2.39288 1.73394 0.60403 -1.47905 2.70771 -0.08492 1.95588 -2.19208 0.45019 -1.63428 2.55507 -3.12258 0.00155 1.85057 -2.30480 -0.23195 -1.26965 0.85816 2.93101 -0.00160 -3.13334 3.12039 -0.01135 -0.00105 -3.13305 0.00088 3.13225 0.00015 3.13195 0.97526 -1.15903 3.04616 -1.04539 3.10350 1.02550 3.13498 1.00068 -1.07731 0.92448 -2.24051 2.97040 -0.19460 -1.19790 1.92029 -0.00967 3.13904 -3.12831 0.02040 -3.13490 0.01661 -0.01513 3.13638 -0.63900 1.41355 -2.65721 1.41921 -2.81142 -0.59900 -2.64677 -0.59421 1.61821 3.13477 -0.00511 -0.01350 3.12980 0.00324 -3.13949 3.13464 -0.00809 -3.13965 0.00060 0.00022 3.14048 -3.13859 0.00435 0.00414 -3.13611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000026 0.007689 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.133663e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.8278 1.8181 1.4767 1.4844 1.4762 1.4851 1.4047 1.4603 1.3812 1.3621 1.3556 1.3941 1.5524 1.5373 1.1023 1.1008 1.4172 1.419 1.5371 1.1063 1.1002 1.1048 1.1012 1.4095 1.4099 1.0929 1.4069 1.0924 1.4069 1.0931 1.0854 1.0866 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 6 6 9 5 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 106.4555 107.9408 120.3395 109.8683 129.7843 101.8185 103.0801 106.409 108.2461 112.0209 109.8158 108.5566 111.6508 112.5912 109.8673 107.3348 109.1869 108.4818 109.3119 123.8541 119.1046 117.0281 102.3462 110.1031 106.7157 112.1037 114.4314 110.6401 102.7423 109.6133 107.1034 112.1722 114.1738 110.5621 122.1291 115.5001 122.3697 122.1648 117.512 120.3205 118.3024 120.5598 121.1378 118.4438 120.8231 120.7331 110.1424 123.4034 126.4514 118.7199 119.5982 121.6819 115.0906 121.5229 123.384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 -18.9959 -136.9773 99.4916 34.5215 -84.8384 155.0395 -5.0576 111.8819 -125.7986 25.9286 -93.4997 146.5163 -178.9729 0.0995 106.123 -131.9497 -13.1885 -72.7417 49.1856 167.9468 -0.1053 -179.5321 178.8529 -0.5739 -0.0648 -179.517 0.0603 179.4654 0.0053 179.446 55.8935 -66.4182 174.5356 -59.8894 177.799 58.7528 179.6474 57.3357 -61.7104 52.907 -128.459 170.1139 -11.2521 -68.6887 109.9452 -0.5535 179.857 -179.2136 1.1969 -179.5864 1.0163 -0.8599 179.7428 -36.6382 80.9932 -152.2335 81.3086 -161.06 -34.2867 -151.6511 -34.0197 92.7536 179.5751 -0.326 -0.8101 179.2889 0.1542 -179.9142 179.5351 -0.5334 -179.8915 0.0453 0.0089 179.9458 -179.7923 0.2714 0.2761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382562 0.000000 2.604376 6.708116 0.000000 4.417207 6.653676 2.341776 0.000000 4.653040 8.157857 2.859991 2.860623 0.000000 5.866428 8.872116 3.843278 3.059619 1.333218 0.000000 6.113409 10.238927 4.213800 4.560511 2.169351 2.287445 0.000000 3.095401 6.034660 1.441957 1.441568 2.478584 3.264617 4.388880 0.000000 3.671425 6.721023 2.402262 2.411648 1.457348 2.420433 3.584958 1.528424 0.000000 2.724595 4.513559 2.440749 2.434543 3.809164 4.585790 5.825236 1.521576 2.504001 0.000000 3.737030 7.358095 1.426201 2.298005 3.594180 4.219964 4.598408 2.276117 3.449018 3.257841 0.000000 4.788543 7.715476 2.293134 1.426451 3.167269 3.326848 4.245311 2.281159 3.234828 3.475688 1.501332 0.000000 1.725959 4.000561 2.847975 3.691670 4.653123 5.647225 6.526750 2.549485 3.352096 1.396302 3.826334 4.482739 0.000000 4.016092 3.999953 3.673227 2.775002 4.592461 5.063847 6.696373 2.507671 3.309156 1.396125 4.203264 4.045304 2.416047 0.000000 2.690575 2.704062 4.216365 4.804273 5.944419 6.878988 7.881067 3.826338 4.567380 2.418242 5.068945 5.688629 1.394772 2.789738 0.000000 4.515494 2.703079 4.812502 4.141746 5.897155 6.408836 8.022203 3.798702 4.536056 2.418230 5.359262 5.350796 2.789795 1.394871 2.416042 0.000000 4.842503 9.055548 3.164895 3.875716 1.349989 2.229528 1.312780 3.361570 2.516895 4.710947 3.868867 3.771997 5.294014 5.700109 6.641637 6.969745 0.000000 3.993112 1.721202 5.030193 4.984404 6.473002 7.205051 8.543502 4.313528 5.052873 2.792357 5.721445 6.052185 2.416000 2.415979 1.394951 1.394873 7.374829 0.000000 6.575321 10.076955 4.474379 4.087174 2.048399 1.334621 1.365476 4.264307 3.454574 5.690926 4.720841 3.943343 6.636857 6.305465 7.938669 7.663879 2.087329 8.388538 0.000000 3.182411 6.634994 2.680094 3.379103 2.055914 3.227815 3.880075 2.187160 1.096830 2.784201 3.981378 4.102333 3.182972 3.768597 4.352275 4.797306 2.653240 5.038329 4.057232 0.000000 4.441006 6.579039 3.372001 2.701189 2.058896 2.519758 4.174986 2.186034 1.097186 2.770978 4.289426 3.805085 3.773397 3.121432 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7.976619 2.153310 8.599999 0.000000 2.688416 6.767051 2.744639 3.425647 2.107499 3.270877 4.077158 2.179434 1.102300 2.771179 4.130418 4.290831 2.963832 3.974013 4.226644 4.995694 2.855547 5.075118 4.185006 0.000000 4.121171 6.769783 3.399956 2.698768 2.074172 2.516400 4.280178 2.169193 1.100835 2.794902 4.384571 3.921878 3.602307 3.433209 4.700198 4.565828 3.398853 5.079090 3.806158 1.797082 0.000000 4.537698 6.857065 2.134590 2.811257 4.706158 5.611726 5.789413 2.834178 4.277690 3.247751 1.106326 2.206018 3.979711 3.755044 4.942476 4.763951 4.858779 5.257063 6.135574 4.733501 4.972146 0.000000 4.953177 8.403906 2.086533 3.322214 4.144518 5.043768 4.548291 3.278267 4.269025 4.288532 1.100236 2.229857 4.963830 5.099933 6.163008 6.277538 3.815136 6.715285 5.178868 4.708045 5.160642 1.814555 0.000000 5.827553 8.757177 2.800824 2.127841 3.020580 3.267663 3.516668 2.928017 3.505399 4.293264 2.205700 1.104793 5.445146 4.786026 6.700239 6.168614 3.195215 6.982895 3.497426 4.409128 4.024516 3.114455 2.480964 0.000000 6.191813 8.001696 3.317441 2.092884 4.423402 4.701507 5.310990 3.266532 4.387793 4.115908 2.227481 1.101182 5.366326 4.152445 6.378110 5.381702 4.828908 6.360486 5.188643 5.289322 4.735560 2.477752 2.842231 1.813215 0.000000 4.998956 4.971291 3.858440 2.250968 4.733745 5.138960 6.698816 2.697687 3.703503 2.154251 3.948478 3.441976 3.402109 1.092928 3.910493 2.176731 5.795353 3.417728 6.296735 4.375449 3.462019 3.774008 5.044353 4.299827 3.508861 0.000000 2.841735 2.920845 5.140140 5.900843 6.671651 7.775950 8.630624 4.784632 5.301204 3.462353 6.079724 6.801212 2.178543 3.910128 1.092443 3.448883 7.299619 2.182267 8.816111 4.785486 5.507483 5.715429 6.843766 7.591983 7.348728 5.002886 0.000000 5.732691 2.934483 5.749668 4.711507 6.915304 7.423786 9.017312 4.731439 5.636672 3.465135 5.955540 5.807648 3.907568 2.182232 3.446764 1.093123 7.981221 2.178600 8.657912 5.957835 5.306203 5.446988 7.032506 6.753581 5.773422 2.521779 4.351776 0.000000 4.234972 9.103752 2.726186 4.175401 2.176265 3.315450 2.182666 3.406342 2.921130 4.686577 3.634080 4.024791 5.033198 5.927467 6.425083 7.157808 1.085355 7.345611 3.215737 2.899756 3.922941 4.608358 3.483478 3.622217 5.104504 6.066071 6.918426 8.097696 0.000000 7.672344 11.290519 5.661543 5.125470 3.196043 2.141030 2.188977 5.410135 4.541344 6.826420 5.970299 5.108250 7.757099 7.469490 9.071434 8.820838 3.201205 9.523012 1.086648 5.209504 4.651906 7.017046 6.030516 4.159398 5.794095 7.040777 9.836931 9.429552 4.233765 0.000000 0.6906300 0.1632184 0.1531706 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= 215 215 216 217 217 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 9095 LenP2D= 29236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.97D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1697.17341563750 -1697.20703161306 -0.033615975561 -1697.40172021214 -0.194688599079 -1697.40558785803 -0.003867645890 -1697.44418871956 -0.038600861538 -1697.44580079665 -0.001612077083 -1697.44598178211 -0.000180985462 -1697.44601076868 -0.000028986565 -1697.44601318151 -0.000002412832 -1697.44604490728 -0.000031725774 -1697.44604531430 -0.000000407021 -1697.44604514713 0.000000167176 -1697.44604556297 -0.000000415846 -1697.44604556951 -0.000000006542 -1697.44604557021 -0.000000000702 -1697.44604557026 -0.000000000045 -1697.44604557028 -0.000000000024 -1697.44604557 17 1.693075316144e+03 -7.436514281295e+03 2.327917745136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.41074320e-01 -2.75833487e-02 -6.03413759e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002090358 0.046709328 0.014272226 0.043146855 -0.002527970 0.006278092 -0.015908352 0.007074152 0.012398346 0.015694958 -0.020249995 0.002521620 0.065953448 0.018992131 0.012108033 -0.008554759 -0.037269353 -0.005325680 -0.042044174 0.007081656 -0.004347697 0.014628068 -0.002705711 0.028461318 -0.009037408 0.000934347 0.016569444 -0.019543518 -0.003892682 -0.009164603 -0.000908816 0.012640036 -0.028752223 -0.021045083 -0.005051722 -0.027886204 0.012302753 -0.024218657 -0.001548103 0.005239767 -0.006665487 0.002643008 0.009864379 0.010660387 0.003300595 0.003666119 -0.014124768 -0.001530852 0.020406620 0.035130464 0.008608675 -0.030548651 0.002006699 -0.004634818 -0.045437376 -0.025687748 -0.011133296 0.007046602 0.004023899 0.000418651 0.004579117 -0.002924470 -0.002417410 0.005603311 -0.000165193 -0.008931546 -0.003264443 0.005352900 0.001675746 -0.010038437 0.000743684 0.002603119 0.002405525 -0.005305521 -0.003783990 -0.005927437 -0.000764447 -0.003148723 0.001749415 0.003823050 0.000853355 0.004095764 -0.003744520 -0.000007647 0.002446040 0.002547923 0.000358047 -0.004479928 -0.002422412 -0.000457485 0.065953448 0.016678981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1697.48408346191 -1697.48411323194 -0.000029770028 -1697.48411176521 0.000001466727 -1697.48411383112 -0.000002065907 -1697.48411384609 -0.000000014970 -1697.48411388004 -0.000000033955 -1697.48411388148 -0.000000001437 -1697.48411388157 -0.000000000087 -1697.48411388165 -0.000000000076 -1697.48411388 9 1.691384191713e+03 -7.343558365743e+03 2.282548173413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 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 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 -100.722931 -100.721007 -18.799196 -18.796124 -14.088954 -14.033810 -14.000862 -10.041385 -9.996639 -9.992284 -9.973720 -9.972198 -9.966029 -9.962263 -9.954229 -9.947197 -9.945903 -9.941186 -9.939755 -9.201957 -9.199986 -7.027860 -7.025866 -7.014166 -7.013313 -7.012009 -7.011549 -1.015246 -0.993352 -0.923941 -0.844518 -0.835349 -0.808447 -0.781308 -0.772347 -0.742058 -0.702644 -0.688542 -0.673227 -0.602164 -0.599058 -0.576376 -0.567635 -0.552435 -0.536654 -0.499505 -0.489335 -0.478515 -0.462697 -0.452596 -0.440455 -0.429798 -0.425776 -0.416656 -0.410038 -0.405393 -0.390548 -0.386282 -0.379900 -0.376390 -0.369568 -0.360848 -0.350753 -0.328497 -0.324940 -0.305665 -0.296482 -0.287511 -0.282828 -0.273914 -0.262466 -0.252055 -0.249514 -0.242827 -0.238168 -0.234314 -0.221291 -0.076250 -0.072560 -0.051641 -0.043437 -0.012714 -0.001308 0.016612 0.033153 0.053060 0.081107 0.083155 0.087553 0.094029 0.101963 0.104998 0.111809 0.125233 0.127931 0.132432 0.135741 0.142841 0.148460 0.157129 0.159422 0.172237 0.178629 0.186250 0.196170 0.205672 0.225998 0.228628 0.231352 0.237371 0.250051 0.251497 0.265370 0.270174 0.275021 0.290041 0.293798 0.300577 0.306585 0.310337 0.319163 0.322250 0.333265 0.338357 0.341368 0.345580 0.357938 0.366297 0.371256 0.379161 0.393241 0.396158 0.400126 0.408038 0.416739 0.421126 0.429091 0.441572 0.454384 0.473922 0.486715 0.495074 0.501917 0.515721 0.521468 0.529873 0.540934 0.561095 0.577926 0.587623 0.597408 0.611821 0.620211 0.629638 0.662277 0.675341 0.687869 0.699329 0.705454 0.726427 0.731951 0.750762 0.756916 0.763600 0.792858 0.817496 0.824530 0.833783 0.860646 0.871936 0.878983 0.884700 0.912761 0.937406 0.946506 0.961540 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 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 0.74384 1.22400 0.97491 1.00969 1.09224 0.92877 1.79994 1.78761 1.79977 0.22729 0.22858 0.22770 0.88969 0.72958 0.88363 0.89205 0.67956 0.91001 0.74384 1.22401 0.97469 1.01024 1.09034 0.92729 1.78187 1.80317 1.80238 0.22887 0.22725 0.22768 0.65831 0.92902 0.91487 0.55827 0.96395 0.96746 1.13245 0.85924 0.94899 0.93241 1.32042 1.09507 0.97912 0.45485 0.33901 0.20261 1.13241 0.85928 0.94456 0.93807 1.24892 1.10849 1.04525 0.39457 0.36414 0.25834 1.15933 0.83092 0.84714 0.66777 0.98037 0.94912 1.11456 0.09744 0.06175 0.40357 1.16014 0.82997 0.91692 0.82893 0.90875 0.98208 0.91402 0.01321 0.18826 0.29765 1.15990 0.83025 0.89782 0.76693 1.04947 0.96630 0.87357 0.20016 0.06679 0.30889 1.17464 0.81364 0.75521 0.55480 0.90071 0.68650 0.84460 0.03961 0.03485 -0.00768 1.17426 0.81412 0.73538 0.65171 0.75333 1.00076 0.90820 0.04204 0.25973 0.10248 1.17434 0.81384 0.75110 0.39983 0.89307 0.88648 0.82290 -0.17132 -0.20352 0.09208 1.17443 0.81415 0.75093 0.61350 0.96258 0.90463 0.72038 0.19435 0.11695 0.07056 1.17443 0.81415 0.75110 0.61444 0.90916 0.86420 0.81153 0.14971 0.09416 0.13247 1.17449 0.81377 0.73932 0.76625 0.90989 0.79129 0.82966 0.07651 0.01582 0.20366 1.17440 0.81398 0.75544 0.56644 0.92081 0.90091 0.78708 0.02945 0.17655 0.23203 1.17435 0.81402 0.75142 0.51857 0.89980 0.90597 0.82270 0.00997 0.10970 0.20258 1.17437 0.81408 0.75231 0.52144 0.91617 0.90269 0.80283 0.02459 0.12009 0.18383 1.17440 0.81429 0.78393 0.41187 0.84417 0.91975 0.81438 0.07953 0.10711 0.20032 1.17451 0.81397 0.75195 0.65571 0.75919 0.92661 0.84592 -0.04445 0.03203 0.19210 1.17443 0.81425 0.78949 0.44895 0.90412 0.86587 0.80965 0.10577 0.14792 0.23536 0.50736 0.23204 0.50524 0.22046 0.51390 0.26059 0.51237 0.24296 0.51358 0.24597 0.51318 0.25153 0.50754 0.19596 0.50661 0.20881 0.51028 0.22649 0.50816 0.19995 0.51143 0.22520 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.028860 -0.033506 -0.264160 -0.294033 -0.111981 -0.039916 -0.120076 0.203115 -0.442021 0.541189 -0.322449 -0.315356 -0.320644 -0.357092 -0.209066 -0.212396 -0.149748 -0.107556 -0.295811 0.260595 0.274296 0.225512 0.244673 0.240441 0.235285 0.296503 0.284576 0.263231 0.291887 0.263370 0.00000 8.29727693e-01 -1.23233294e-01 -1.07940409e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1090 -0.3132 -2.7436 3.4746 -144.2745 -125.5056 -114.2411 1.0621 4.9023 2.2798 -16.2674 2.5015 13.7660 1.0621 4.9023 2.2798 -91.8076 -38.3104 -79.3265 -28.7681 -44.7732 -32.8659 -55.0505 -8.4449 -22.7347 8.7499 -7785.0188 -1062.2938 -935.9295 310.3265 -52.0733 -35.9597 -91.2377 -35.8181 -111.3136 -1325.0190 -1363.4687 -333.5092 -14.6985 -22.6291 3.2108 0 -1697.4841139 8.83E-9 4.681E-5 -12.0944425,1.8597807,10.2346618,0.7896612,3.644744,1.6949878 C01 [X(C12H11Cl2N3O2)] 0.8297277 -0.1232333 -1.0794041 @ -0.000037614 0.000087726 0.000036933 -0.000004183 -0.000007349 0.000008351 0.000052216 0.000040389 0.000064901 -0.000054468 -0.000072877 0.000167078 -0.000111947 0.000049750 0.000044304 -0.000042455 -0.000062993 -0.000021015 0.000024901 0.000073224 -0.000028817 0.000001047 0.000016811 -0.000121164 0.000055194 -0.000011278 -0.000023565 -0.000034583 -0.000033190 -0.000040238 -0.000071460 -0.000076146 -0.000008880 0.000067122 0.000106705 -0.000055671 0.000044877 -0.000047769 -0.000025794 -0.000043692 0.000046699 -0.000011817 -0.000065378 0.000087889 0.000027445 0.000060651 0.000016502 0.000044402 0.000054392 -0.000052555 -0.000022030 0.000059719 -0.000077526 -0.000035477 0.000049015 -0.000032369 0.000013696 -0.000024370 0.000003667 0.000005760 0.000017645 -0.000005259 0.000011123 0.000028771 0.000008187 -0.000004681 0.000019860 -0.000007414 -0.000031974 -0.000006837 -0.000052081 0.000011562 -0.000023996 0.000002050 -0.000025348 -0.000012526 -0.000021757 0.000030689 0.000004671 -0.000006560 0.000009868 0.000011279 0.000004522 -0.000020333 -0.000018679 0.000021954 0.000001999 0.000000828 0.000001049 -0.000001306 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000043233 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H11Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.0532999999998 0 1 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12579.inp" -scrdir="/scratch/" chk=000043233-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 000043233 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000267 0.000069 0.123611 0.031482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.135660e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.1418762298 228 524 228 77 77 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 30 30 30 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.507822 0.000000 3.131828 6.907033 0.000000 4.702712 6.770684 2.364662 0.000000 4.504358 8.358526 2.880756 2.949573 0.000000 5.819078 9.172452 4.070958 3.407281 1.404654 0.000000 6.140247 10.494012 4.200143 4.600148 2.243827 2.325857 0.000000 3.256942 6.190147 1.476739 1.476215 2.506834 3.484367 4.429458 0.000000 3.447590 6.922263 2.454874 2.478518 1.460280 2.485492 3.671045 1.552436 0.000000 2.846789 4.653722 2.499263 2.446796 3.859719 4.789431 5.905473 1.537270 2.556220 0.000000 4.444026 7.452160 1.484447 2.361234 3.768167 4.665195 4.693175 2.371979 3.598581 3.293284 0.000000 5.330621 7.808777 2.354170 1.485134 3.406863 3.869668 4.378826 2.394889 3.423305 3.521309 1.537129 0.000000 1.827771 4.090914 3.100442 3.795961 4.611911 5.716979 6.597013 2.607451 3.261886 1.417159 4.124634 4.713994 0.000000 4.136621 4.100595 3.641089 2.714303 4.806169 5.450384 6.875858 2.549271 3.561038 1.418988 4.014228 3.898996 2.418575 0.000000 2.746964 2.782645 4.438220 4.908350 5.957161 6.987851 7.991464 3.905983 4.554365 2.476696 5.300309 5.876358 1.409537 2.817698 0.000000 4.639904 2.794959 4.838362 4.115189 6.109211 6.765469 8.225755 3.865911 4.773990 2.476180 5.215825 5.235837 2.814457 1.409906 2.457234 0.000000 4.787094 9.261082 3.025960 3.810369 1.381156 2.280204 1.355613 3.305222 2.573169 4.717270 3.816086 3.772968 5.295181 5.813541 6.694085 7.116645 0.000000 4.067223 1.818104 5.135858 5.009472 6.574833 7.418955 8.693339 4.372074 5.156455 2.835659 5.739203 6.069051 2.417972 2.420105 1.406894 1.406936 7.470704 0.000000 6.597214 10.382231 4.640982 4.331207 2.147608 1.362139 1.394142 4.436412 3.548023 5.869369 5.082530 4.369597 6.739687 6.623344 8.076825 7.976619 2.153309 8.599999 0.000000 2.688416 6.767051 2.744639 3.425648 2.107499 3.270877 4.077157 2.179434 1.102300 2.771179 4.130418 4.290831 2.963833 3.974013 4.226644 4.995695 2.855548 5.075118 4.185005 0.000000 4.121170 6.769783 3.399955 2.698768 2.074172 2.516400 4.280178 2.169193 1.100834 2.794901 4.384571 3.921878 3.602307 3.433209 4.700197 4.565828 3.398853 5.079090 3.806158 1.797082 0.000000 4.537698 6.857065 2.134590 2.811256 4.706157 5.611726 5.789412 2.834178 4.277690 3.247751 1.106326 2.206018 3.979711 3.755045 4.942476 4.763951 4.858778 5.257063 6.135573 4.733501 4.972145 0.000000 4.953177 8.403907 2.086533 3.322213 4.144518 5.043767 4.548290 3.278266 4.269025 4.288531 1.100236 2.229857 4.963830 5.099934 6.163008 6.277538 3.815135 6.715285 5.178867 4.708045 5.160641 1.814554 0.000000 5.827553 8.757177 2.800824 2.127840 3.020580 3.267663 3.516668 2.928016 3.505399 4.293264 2.205700 1.104794 5.445147 4.786026 6.700239 6.168614 3.195214 6.982895 3.497426 4.409128 4.024516 3.114454 2.480964 0.000000 6.191813 8.001697 3.317441 2.092884 4.423402 4.701508 5.310990 3.266532 4.387794 4.115908 2.227482 1.101182 5.366326 4.152445 6.378111 5.381702 4.828908 6.360486 5.188643 5.289322 4.735560 2.477753 2.842231 1.813216 0.000000 4.998956 4.971291 3.858440 2.250969 4.733745 5.138961 6.698816 2.697688 3.703503 2.154251 3.948479 3.441976 3.402110 1.092928 3.910494 2.176731 5.795353 3.417728 6.296735 4.375449 3.462018 3.774008 5.044353 4.299828 3.508861 0.000000 2.841735 2.920844 5.140140 5.900844 6.671652 7.775950 8.630624 4.784632 5.301204 3.462353 6.079724 6.801212 2.178543 3.910128 1.092443 3.448883 7.299620 2.182267 8.816111 4.785486 5.507483 5.715429 6.843766 7.591984 7.348728 5.002886 0.000000 5.732691 2.934483 5.749668 4.711507 6.915305 7.423787 9.017312 4.731440 5.636672 3.465136 5.955540 5.807648 3.907567 2.182232 3.446764 1.093122 7.981221 2.178599 8.657912 5.957835 5.306203 5.446989 7.032506 6.753581 5.773422 2.521779 4.351776 0.000000 4.234972 9.103752 2.726187 4.175401 2.176264 3.315449 2.182665 3.406341 2.921130 4.686576 3.634079 4.024791 5.033199 5.927467 6.425083 7.157809 1.085355 7.345611 3.215736 2.899755 3.922941 4.608357 3.483478 3.622217 5.104504 6.066071 6.918426 8.097696 0.000000 7.672344 11.290520 5.661544 5.125470 3.196043 2.141029 2.188978 5.410135 4.541344 6.826420 5.970299 5.108250 7.757099 7.469490 9.071434 8.820838 3.201205 9.523012 1.086648 5.209504 4.651906 7.017046 6.030516 4.159398 5.794096 7.040777 9.836932 9.429552 4.233764 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6906300 0.1632184 0.1531706 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= 10440 NPrTT= 52433 LenC2= 9095 LenP2D= 29236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.97D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1697.23759313274 -1697.24060783128 -0.003014698542 -1697.43013854905 -0.189530717765 -1697.41760821364 0.012530335406 -1697.47805057373 -0.060442360086 -1697.48344473153 -0.005394157801 -1697.48379778789 -0.000353056359 -1697.48386850493 -0.000070717037 -1697.48387435741 -0.000005852479 -1697.48408780951 -0.000213452100 -1697.48408775233 0.000000057178 -1697.48408799884 -0.000000246509 -1697.48408833365 -0.000000334812 -1697.48408834680 -0.000000013154 -1697.48408834803 -0.000000001223 -1697.48408834821 -0.000000000187 -1697.48408834819 0.000000000025 -1697.48408834817 0.000000000020 -1697.48408835 18 1.691384489905e+03 -7.343559092646e+03 2.282548638163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788183. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.25D-14 1.08D-09 XBig12= 3.76D+02 6.73D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.25D-14 1.08D-09 XBig12= 1.04D+02 1.70D+00. 90 vectors produced by pass 2 Test12= 1.25D-14 1.08D-09 XBig12= 7.54D-01 1.11D-01. 90 vectors produced by pass 3 Test12= 1.25D-14 1.08D-09 XBig12= 1.00D-03 2.67D-03. 80 vectors produced by pass 4 Test12= 1.25D-14 1.08D-09 XBig12= 2.29D-07 5.11D-05. 15 vectors produced by pass 5 Test12= 1.25D-14 1.08D-09 XBig12= 3.12D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.08D-09 XBig12= 4.17D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.29D-15 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.945 1.761 151.956 11.371 15.030 111.937 397.501 7.838 311.622 32.979 59.233 194.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.800S 2017-05-12T01:53:28.000+02:00 -100.72293 -100.72100 -18.79920 -18.79610 -14.08894 -14.03380 -14.00086 -10.04138 -9.99664 -9.99228 -9.97372 -9.97220 -9.96602 -9.96226 -9.95422 -9.94719 -9.94590 -9.94118 -9.93975 -9.20196 -9.19998 -7.02786 -7.02586 -7.01417 -7.01332 -7.01200 -7.01154 -1.01525 -0.99335 -0.92394 -0.84451 -0.83535 -0.80844 -0.78130 -0.77234 -0.74206 -0.70264 -0.68854 -0.67323 -0.60216 -0.59906 -0.57637 -0.56763 -0.55243 -0.53665 -0.49950 -0.48933 -0.47851 -0.46269 -0.45260 -0.44045 -0.42980 -0.42578 -0.41665 -0.41003 -0.40539 -0.39055 -0.38628 -0.37990 -0.37639 -0.36957 -0.36085 -0.35075 -0.32849 -0.32494 -0.30566 -0.29648 -0.28751 -0.28283 -0.27391 -0.26246 -0.25205 -0.24951 -0.24283 -0.23816 -0.23430 -0.22129 -0.07625 -0.07255 -0.05164 -0.04343 -0.01271 -0.00130 0.01662 0.03316 0.05306 0.08112 0.08317 0.08756 0.09404 0.10198 0.10500 0.11182 0.12523 0.12793 0.13244 0.13574 0.14284 0.14847 0.15715 0.15944 0.17226 0.17864 0.18627 0.19618 0.20567 0.22601 0.22865 0.23143 0.23743 0.25007 0.25153 0.26540 0.27020 0.27501 0.29006 0.29381 0.30059 0.30658 0.31035 0.31916 0.32227 0.33326 0.33837 0.34137 0.34559 0.35795 0.36631 0.37130 0.37918 0.39327 0.39614 0.40017 0.40805 0.41676 0.42111 0.42910 0.44157 0.45439 0.47392 0.48673 0.49508 0.50192 0.51574 0.52143 0.52987 0.54096 0.56113 0.57797 0.58764 0.59741 0.61184 0.62022 0.62965 0.66228 0.67535 0.68785 0.69933 0.70546 0.72644 0.73195 0.75080 0.75691 0.76358 0.79285 0.81749 0.82454 0.83374 0.86065 0.87195 0.87897 0.88471 0.91275 0.93741 0.94653 0.96155 0.96534 0.97984 1.00259 1.01424 1.04839 1.06198 1.07531 1.09250 1.09692 1.12088 1.14504 1.15869 1.17178 1.18485 1.20486 1.23577 1.28155 1.29468 1.32322 1.36793 1.41784 1.42951 1.45342 1.71851 1.83234 5.85715 5.87886 5.88584 5.89210 5.89739 5.93653 8.77161 8.85404 22.25268 22.43845 22.45417 22.46829 22.48633 22.54881 22.56257 22.57051 22.60979 22.65392 22.67089 22.75469 31.40789 31.46571 31.49598 41.53112 41.56925 217.66814 217.76598 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.028915 -0.033476 -0.264252 -0.294184 -0.111970 -0.039861 -0.120040 0.203649 -0.442010 0.540893 -0.322353 -0.315547 -0.320474 -0.356895 -0.209090 -0.212320 -0.149811 -0.107595 -0.295858 0.260539 0.274280 0.225519 0.244652 0.240476 0.235340 0.296307 0.284564 0.263204 0.291845 0.263384 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 Cl Cl O O N N N C C C C C C C C C C C C -0.028915 -0.033476 -0.264252 -0.294184 -0.111970 -0.039861 -0.120040 0.203649 0.092809 0.540893 0.147817 0.160268 -0.320474 -0.060587 0.075474 0.050885 0.142034 -0.107595 -0.032474 0.00000 -8.01797584e-01 -7.81197236e-01 7.84795210e-01 2.40944882e+02 1.76055660e+00 1.51955506e+02 1.13708024e+01 1.50300303e+01 1.11936925e+02 -8.4185 -6.4989 -0.0008 0.0008 0.0016 3.8959 20.8454 33.2194 40.3829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5561 33.1956 40.3771 57.3931 83.1452 104.6362 136.1171 150.8870 164.5625 181.7348 197.7895 249.8377 266.2367 294.0220 305.2038 357.8967 363.6362 376.0458 449.6767 477.5874 485.3518 553.2610 609.3251 617.3469 649.9774 652.2472 667.5366 691.7297 720.2409 748.9925 767.1391 795.4121 814.4802 839.4684 842.2933 863.8518 867.1125 913.0266 915.1583 939.1093 949.4253 974.2080 978.6373 997.9100 1010.3407 1040.5795 1085.3656 1093.0197 1109.3243 1127.3126 1144.1272 1152.2459 1166.8739 1182.1253 1196.3792 1212.8403 1237.3124 1251.7017 1291.2466 1317.5623 1327.1552 1329.1663 1349.5508 1358.2766 1374.1732 1384.8800 1426.1845 1450.4575 1451.5559 1469.2416 1480.1499 1563.5931 1589.2402 3005.8299 3019.8495 3046.5536 3102.7255 3116.4737 3119.9125 3167.0365 3182.4929 3185.1559 3252.5160 3263.7295 6.0943 7.6903 5.3639 4.7186 4.6344 7.0698 6.5374 5.9899 6.4760 15.6290 3.0108 7.8665 8.5944 4.8408 7.0537 3.3641 2.7873 9.3703 3.6826 8.1204 5.7644 4.9442 4.5445 2.3961 6.1724 5.2321 3.3214 6.8548 4.8257 6.6927 5.8825 2.9195 1.4909 1.3937 1.3911 2.3034 1.4177 4.9795 4.6724 5.1584 4.6243 3.2174 1.3867 4.3962 2.7278 3.6111 2.5263 2.0190 2.3983 2.1531 2.3015 1.7489 1.2709 1.5253 1.5885 2.2199 3.0191 1.3578 2.4951 1.6010 1.7072 1.2880 2.1666 2.0525 5.4860 3.0065 2.3030 2.5175 1.3668 1.0922 1.0935 8.6972 7.3560 1.0657 1.0607 1.0604 1.1034 1.1050 1.1034 1.0885 1.0941 1.0961 1.0969 1.1022 0.0015 0.0050 0.0052 0.0092 0.0189 0.0456 0.0714 0.0803 0.1033 0.3041 0.0694 0.2893 0.3589 0.2466 0.3871 0.2539 0.2172 0.7807 0.4387 1.0913 0.8001 0.8917 0.9941 0.5380 1.5364 1.3114 0.8720 1.9325 1.4749 2.2121 2.0397 1.0883 0.5827 0.5787 0.5815 1.0127 0.6280 2.4457 2.3056 2.6804 2.4559 1.7991 0.7825 2.5794 1.6406 2.3038 1.7534 1.4212 1.7389 1.6121 1.7750 1.3681 1.0196 1.2558 1.3396 1.9239 2.7232 1.2534 2.4511 1.6375 1.7716 1.3407 2.3249 2.2310 6.1036 3.3973 2.7599 3.1205 1.6968 1.3891 1.4115 12.5278 10.9464 5.6733 5.6989 5.7988 6.2585 6.3234 6.3280 6.4327 6.5289 6.5518 6.8369 6.9173 1.4290 1.7069 4.4526 1.5318 1.4312 3.9184 0.4143 0.5515 0.0463 0.9105 0.8942 1.4460 5.6868 1.8250 1.3950 0.8181 4.9809 2.9066 9.7236 37.2680 6.3696 4.6508 9.3928 5.1041 11.0853 13.1444 27.7036 10.1362 6.1738 13.0116 57.3458 25.5257 30.6084 25.1136 22.5252 0.2694 18.3381 26.8996 20.8706 22.7988 67.4854 14.5635 0.6174 92.3655 23.0990 24.3695 43.1752 13.4656 22.6664 20.3918 53.1076 15.7109 0.0714 19.3862 24.9107 23.3301 30.9647 10.8938 0.6359 11.5574 5.0144 0.8947 8.3639 9.6666 9.5943 21.2813 42.3726 73.4063 16.5582 6.0387 3.9416 31.1325 81.8646 45.7345 46.6064 6.8755 18.1717 23.5357 2.4864 0.8248 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