Gaussian 09 GINC-KIMIK2077 CBGUSER 000262743 EM64L-G09RevD.01 7-Mar-2018 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 264.23399999999987 0 1 AuxInfo=1/0/N:14,17,13,15,8,11,9,10,12,16,6,7,3,5,4,1,2/CRV:9.3,10.3,11.1,12.1/rA:35SSOOOO1O1CCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1s8;s2;s4s10;s3s6s8;s3;s13;s5;s4s5s7;s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25073.inp" -scrdir="/scratch/" chk=000262743.chk nprocshared=4 mem=3GB #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 000262743 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 32 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 17 17 17 2 9 10 12 13 11 16 15 16 12 16 9 12 18 19 20 21 11 22 23 24 25 14 26 27 28 29 30 17 31 32 33 34 35 2.0458 1.8086 1.8169 1.3747 1.4634 1.4675 1.3774 1.4735 1.3624 1.2085 1.2092 1.5182 1.506 1.1145 1.1171 1.1121 1.1095 1.5151 1.1098 1.1046 1.106 1.1085 1.5141 1.1045 1.1054 1.0964 1.1005 1.0977 1.5111 1.1073 1.1042 1.0971 1.0984 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 12 11 15 9 9 9 12 12 18 1 1 1 8 8 20 2 2 2 11 11 22 4 4 4 10 10 24 3 3 6 3 3 3 14 14 26 13 13 13 28 28 29 5 5 5 17 17 31 4 4 5 15 15 15 33 33 34 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 9 10 13 16 16 12 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 6 8 8 14 26 27 26 27 27 28 29 30 29 30 30 17 31 32 31 32 32 5 7 7 33 34 35 34 35 35 106.5825 104.7515 118.2772 115.1522 115.775 110.7443 111.6411 111.4507 110.2067 108.1405 104.4355 110.5949 106.1213 111.6033 111.4189 111.1685 105.732 103.3108 110.1278 112.6732 111.9891 112.0883 106.7471 107.8437 109.9961 100.4629 113.0357 113.9113 110.7799 122.3416 108.3702 129.2883 109.8674 108.4933 100.74 112.6925 113.3205 110.9828 111.4751 111.1928 111.5772 107.4284 107.7493 107.1984 110.3459 99.3089 108.4411 113.6076 113.1227 111.0604 106.0902 125.9485 127.9579 111.4672 111.7136 111.3624 107.631 107.2925 107.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 2 1 1 1 13 13 12 12 12 16 16 16 11 11 16 16 16 15 15 12 12 12 18 18 18 19 19 19 9 9 18 18 19 19 2 2 2 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 5 5 5 31 31 31 32 32 32 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 9 9 9 10 10 10 12 12 13 13 13 11 11 11 16 16 15 15 15 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 10 8 20 21 11 22 23 6 8 14 26 27 10 24 25 5 7 17 31 32 4 7 1 20 21 1 20 21 1 20 21 3 6 3 6 3 6 4 24 25 4 24 25 4 24 25 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 84.9637 69.7234 -169.2993 -54.5898 -163.9959 76.2352 -42.8233 2.5832 -177.3951 77.2685 -46.3318 -162.9317 -83.2321 40.4504 157.2661 176.7664 -3.8637 -73.0436 167.3788 51.3695 178.861 -0.492 -177.4018 64.8204 -52.8403 59.3933 -58.3844 -176.0452 -56.969 -174.7468 67.5925 -156.663 23.3607 -32.6332 147.3905 80.9526 -99.0237 -33.5407 -155.36 77.033 84.942 -36.8773 -164.4843 -155.1083 83.0724 -44.5346 171.2005 -68.9488 50.6789 -67.6905 52.1602 171.7879 59.3893 179.24 -61.1322 -170.5416 -50.0825 69.6707 -60.0332 60.4259 -179.8209 67.7773 -171.7637 -52.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 210 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 35 35 35 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= 10731 NPrTT= 52412 LenC2= 8372 LenP2D= 25059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.00D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00169 0.00276 0.00464 0.00576 0.00615 0.00668 0.00715 0.00774 0.00823 0.02042 0.02075 0.02168 0.02239 0.03834 0.04497 0.04996 0.05049 0.05084 0.05129 0.05219 0.05401 0.05437 0.05577 0.05635 0.05675 0.05709 0.05829 0.05879 0.05891 0.06006 0.09358 0.10127 0.11207 0.11589 0.11606 0.11669 0.12273 0.13021 0.13185 0.13754 0.13770 0.13841 0.13975 0.15523 0.15983 0.15999 0.16005 0.16102 0.16174 0.16304 0.21002 0.21580 0.22171 0.22310 0.22716 0.22984 0.24559 0.24708 0.24979 0.25001 0.25062 0.25461 0.25672 0.26326 0.26406 0.27962 0.29181 0.30771 0.30955 0.31245 0.31816 0.31970 0.32172 0.32413 0.32659 0.32717 0.32844 0.32971 0.33049 0.33121 0.33200 0.33239 0.33403 0.33529 0.33689 0.33880 0.34008 0.34080 0.34194 0.35617 0.36359 0.39069 0.39655 0.50017 0.50497 0.53810 0.94450 1.00843 RFO step: Lambda=-7.80232722D-09. 1 2 0.00139642 0.00000076 0.00000030 0.00000001 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 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 4.28892 3.58366 3.60503 2.63617 2.83179 2.81458 2.62219 2.83344 2.59928 2.37037 2.37000 2.89950 2.87521 2.08378 2.09735 2.08874 2.08101 2.88880 2.07862 2.08482 2.08928 2.08082 2.89306 2.08663 2.08162 2.08980 2.08429 2.08554 2.89095 2.08064 2.08661 2.08973 2.08528 2.08432 1.74860 1.73027 2.03601 2.00493 2.01314 1.95128 1.95279 1.90292 1.91483 1.87522 1.86300 1.96312 1.80979 1.90194 1.95418 1.94166 1.88719 1.92266 1.89756 1.87501 1.95169 1.90358 1.91175 1.95666 1.90541 1.80683 1.90867 1.95357 1.93067 2.15693 1.92839 2.19779 1.93142 1.89336 1.80594 1.94470 1.95716 1.92566 1.91434 1.93485 1.93599 1.88695 1.88845 1.90200 1.93547 1.79676 1.89493 1.95863 1.94708 1.92464 1.87486 2.19401 2.21432 1.91183 1.93470 1.93620 1.88822 1.88708 1.90456 1.50209 1.15200 -3.01649 -1.00959 -2.84297 1.29593 -0.77150 0.04983 -3.07854 1.49562 -0.64281 -2.68800 -1.38275 0.73494 2.79174 3.11317 -0.03087 -1.45034 2.73485 0.69470 3.11400 -0.02510 -3.02567 1.22762 -0.88631 1.10176 -0.92814 -3.04206 -0.95486 -2.98476 1.18451 -2.71844 0.43676 -0.54140 2.61380 1.47755 -1.65043 -1.02417 -3.13999 0.99740 1.08805 -1.02777 3.10961 -3.07805 1.08932 -1.05649 3.05738 -1.14330 0.97230 -1.11761 0.96490 3.08049 1.05068 3.13319 -1.03440 -3.04245 -0.96006 1.15882 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0.00003 -0.00002 0.00011 0.00004 0.00001 0.00003 0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00007 0.00001 -0.00007 0.00003 0.00003 0.00007 0.00003 0.00005 0.00003 -0.00001 -0.00005 -0.00004 -0.00003 0.00004 -0.00003 -0.00009 0.00014 -0.00002 -0.00022 0.00001 0.00001 0.00002 0.00005 0.00014 -0.00004 0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00013 -0.00001 0.00002 0.00002 0.00105 0.00115 0.00118 -0.00005 -0.00009 0.00014 0.00019 0.00015 -0.00067 -0.00079 -0.00062 0.00007 0.00008 0.00005 0.00007 0.00005 -0.00008 -0.00010 -0.00009 -0.00017 -0.00008 -0.00009 -0.00016 -0.00008 -0.00014 -0.00022 -0.00013 0.00102 0.00098 0.00101 0.00097 0.00112 0.00108 0.00008 0.00020 -0.00002 0.00004 0.00017 -0.00006 0.00005 0.00018 -0.00005 -0.00005 -0.00007 -0.00009 -0.00009 -0.00010 -0.00012 -0.00004 -0.00006 -0.00008 -0.00028 -0.00026 -0.00025 -0.00031 -0.00029 -0.00028 -0.00028 -0.00026 -0.00025 4.28898 3.58353 3.60498 2.63621 2.83178 2.81469 2.62223 2.83345 2.59930 2.37039 2.36999 2.89954 2.87518 2.08377 2.09736 2.08875 2.08102 2.88879 2.07864 2.08483 2.08926 2.08081 2.89307 2.08662 2.08163 2.08979 2.08430 2.08552 2.89095 2.08065 2.08660 2.08973 2.08527 2.08432 1.74859 1.73032 2.03602 2.00491 2.01313 1.95121 1.95281 1.90285 1.91486 1.87525 1.86306 1.96315 1.80984 1.90197 1.95418 1.94161 1.88715 1.92262 1.89760 1.87498 1.95160 1.90372 1.91173 1.95643 1.90542 1.80684 1.90869 1.95362 1.93081 2.15689 1.92843 2.19778 1.93139 1.89336 1.80594 1.94468 1.95718 1.92569 1.91434 1.93482 1.93598 1.88695 1.88847 1.90201 1.93544 1.79675 1.89494 1.95862 1.94708 1.92466 1.87484 2.19402 2.21432 1.91181 1.93470 1.93620 1.88824 1.88706 1.90457 1.50197 1.15198 -3.01646 -1.00957 -2.84193 1.29708 -0.77033 0.04978 -3.07862 1.49576 -0.64263 -2.68785 -1.38342 0.73416 2.79112 3.11324 -0.03079 -1.45029 2.73492 0.69475 3.11392 -0.02520 -3.02577 1.22745 -0.88638 1.10167 -0.92830 -3.04214 -0.95500 -2.98497 1.18438 -2.71742 0.43774 -0.54039 2.61477 1.47867 -1.64935 -1.02409 -3.13978 0.99737 1.08809 -1.02761 3.10955 -3.07800 1.08949 -1.05654 3.05732 -1.14336 0.97221 -1.11770 0.96480 3.08038 1.05063 3.13313 -1.03448 -3.04273 -0.96032 1.15857 -1.04401 1.03840 -3.12590 1.12588 -3.07490 -0.95601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004881 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.590018e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 17 17 17 2 9 10 12 13 11 16 15 16 12 16 9 12 18 19 20 21 11 22 23 24 25 14 26 27 28 29 30 17 31 32 33 34 35 2.2696 1.8964 1.9077 1.395 1.4985 1.4894 1.3876 1.4994 1.3755 1.2543 1.2541 1.5344 1.5215 1.1027 1.1099 1.1053 1.1012 1.5287 1.1 1.1032 1.1056 1.1011 1.5309 1.1042 1.1015 1.1059 1.103 1.1036 1.5298 1.101 1.1042 1.1058 1.1035 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 12 11 15 9 9 9 12 12 18 1 1 1 8 8 20 2 2 2 11 11 22 4 4 4 10 10 24 3 3 6 3 3 3 14 14 26 13 13 13 28 28 29 5 5 5 17 17 31 4 4 5 15 15 15 33 33 34 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 9 10 13 16 16 12 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 6 8 8 14 26 27 26 27 27 28 29 30 29 30 30 17 31 32 31 32 32 5 7 7 33 34 35 34 35 35 100.1874 99.1371 116.655 114.8738 115.3443 111.8 111.8868 109.0292 109.7118 107.4421 106.7418 112.4788 103.6934 108.9732 111.9664 111.2491 108.128 110.1601 108.7224 107.4303 111.8236 109.0673 109.5352 112.1081 109.1721 103.5238 109.3589 111.9311 110.6192 123.5829 110.4884 125.9238 110.6623 108.4816 103.4728 111.4232 112.1369 110.3322 109.6834 110.8585 110.9239 108.1144 108.2 108.9768 110.8941 102.9468 108.5713 112.2211 111.5592 110.2738 107.4214 125.7074 126.871 109.5396 110.8501 110.9361 108.1872 108.1215 109.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 2 1 1 1 13 13 12 12 12 16 16 16 11 11 16 16 16 15 15 12 12 12 18 18 18 19 19 19 9 9 18 18 19 19 2 2 2 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 5 5 5 31 31 31 32 32 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 9 9 9 10 10 10 12 12 13 13 13 11 11 11 16 16 15 15 15 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 10 8 20 21 11 22 23 6 8 14 26 27 10 24 25 5 7 17 31 32 4 7 1 20 21 1 20 21 1 20 21 3 6 3 6 3 6 4 24 25 4 24 25 4 24 25 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 86.0636 66.0046 -172.8319 -57.8451 -162.8903 74.2511 -44.204 2.855 -176.3871 85.6926 -36.8305 -154.0113 -79.2258 42.1092 159.9549 178.3715 -1.7689 -83.0981 156.6953 39.8031 178.4192 -1.4383 -173.3583 70.3372 -50.7816 63.1261 -53.1784 -174.2972 -54.7095 -171.0139 67.8672 -155.7549 25.0247 -31.02 149.7596 84.6574 -94.5629 -58.6804 -179.9079 57.1466 62.3405 -58.8871 178.1674 -176.3593 62.4132 -60.5323 175.1748 -65.506 55.7086 -64.0345 55.2847 176.4993 60.1993 179.5185 -59.2669 -174.3198 -55.0073 66.3956 -59.8001 59.5124 -179.0847 64.5239 -176.1636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.23399999999987 AuxInfo=1/0/N:14,17,13,15,8,11,9,10,12,16,6,7,3,5,4,1,2/CRV:9.3,10.3,11.1,12.1/rA:35SSOOOO1O1CCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1s8;s2;s4s10;s3s6s8;s3;s13;s5;s4s5s7;s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.045770 0.000000 5.053206 5.731693 0.000000 4.597989 2.576669 7.563414 0.000000 5.752223 3.880884 8.947951 2.189403 0.000000 4.658737 5.358058 2.264469 7.099760 8.877171 0.000000 5.614999 3.937004 9.533081 2.305434 2.311909 8.927901 0.000000 2.740004 3.535115 2.337216 5.682448 7.086137 2.456318 7.431502 0.000000 1.808615 3.093250 3.640654 5.427583 6.952624 2.888376 6.842808 1.518167 0.000000 3.062523 1.816871 6.825074 2.410751 4.182711 5.867641 3.247178 4.669380 3.834701 0.000000 4.348903 2.619924 7.389884 1.467535 3.550868 6.498488 2.734531 5.461758 4.934445 1.515075 0.000000 4.103383 4.831485 1.374674 6.727936 8.303757 1.208539 8.601493 1.505976 2.488457 5.699038 6.357228 0.000000 6.434586 7.071937 1.463450 8.744952 10.213323 2.728155 10.786056 3.721380 4.890087 8.027059 8.498229 2.436701 0.000000 7.058362 7.299215 2.437267 8.569686 10.111130 3.163810 10.736454 4.366317 5.543993 8.117973 8.327909 3.105874 1.514107 0.000000 6.781490 5.083070 10.265913 3.565257 1.473482 10.250271 2.772172 8.356962 8.158159 5.319104 4.795782 9.643047 11.568828 11.522142 0.000000 5.217604 3.324368 8.719503 1.377396 1.362386 8.315205 1.209224 6.728316 6.361565 3.089818 2.401905 7.895314 9.965728 9.868174 2.402723 0.000000 7.998007 6.190827 11.384472 4.206921 2.450115 11.226295 3.112747 9.513664 9.281874 6.094274 5.297727 10.715642 12.626197 12.446996 1.511147 3.035391 0.000000 2.955465 3.977588 2.428891 6.243426 7.367926 3.266883 7.901930 1.114512 2.189741 5.358647 6.209297 2.160922 3.875094 4.750470 8.542928 7.167439 9.804384 0.000000 2.932010 3.022833 2.761122 4.866856 6.242417 3.028650 6.790943 1.117080 2.189313 4.279609 4.817146 2.136209 4.099364 4.412396 7.565282 5.972337 8.678280 1.763728 0.000000 2.371699 4.049617 3.872972 6.449883 7.921673 3.061008 7.698921 2.185138 1.112133 4.674971 5.892321 2.802674 5.007279 5.883377 9.061144 7.308631 10.215877 2.544470 3.120694 0.000000 2.445376 3.226457 4.033110 5.218239 6.998256 2.672965 6.655370 2.180022 1.109547 3.465269 4.468409 2.703172 5.101911 5.530342 8.264696 6.244497 9.251533 3.116192 2.597687 1.771182 0.000000 3.378673 2.433220 7.705604 2.902229 4.244255 6.750436 2.876360 5.458807 4.467425 1.109846 2.187789 6.571343 8.951003 9.135359 5.128991 3.089235 5.889608 6.036427 5.169016 5.155882 4.196200 0.000000 3.103569 2.463405 6.510105 3.355293 5.260704 5.235760 4.234306 4.439186 3.427515 1.104593 2.184994 5.266749 7.616367 7.724500 6.417422 4.148641 7.143830 5.259878 4.235069 4.164731 2.805389 1.777183 0.000000 5.232351 3.610010 8.427119 2.118252 3.855707 7.392041 2.465582 6.499731 5.859472 2.197756 1.106013 7.348828 9.496337 9.282138 4.895528 2.563810 5.121164 7.266902 5.899321 6.750408 5.311117 2.450518 2.723436 0.000000 4.662284 3.004321 6.874236 1.993286 4.164641 5.941133 3.725118 5.190702 4.862672 2.210333 1.108472 5.877547 7.863868 7.539525 5.522160 3.214235 5.968889 6.041382 4.473209 5.872045 4.284089 3.124038 2.501781 1.822603 0.000000 6.613664 7.452490 2.094497 9.232831 10.814514 2.527081 11.183982 4.038539 4.936330 8.250708 8.830117 2.624483 1.104468 2.191496 12.172817 10.451983 13.225076 4.267421 4.621797 4.851602 5.063522 9.132124 7.710754 9.780797 8.219090 0.000000 6.984496 7.684336 1.991643 9.413569 10.719516 3.736631 11.452280 4.309445 5.572212 8.800954 9.292180 3.247251 1.105445 2.199937 12.027884 10.586168 13.143600 4.187775 4.679706 5.632948 5.943077 9.695233 8.468582 10.325184 8.698964 1.821059 0.000000 8.134382 8.386807 3.395932 9.587134 11.133571 4.048564 11.773421 5.436108 6.582092 9.161894 9.329018 4.123258 2.170249 1.096362 12.549718 10.900084 13.443147 5.778818 5.508272 6.852556 6.535792 10.187502 8.735456 10.255904 8.497556 2.602474 2.560025 0.000000 6.779480 6.922888 2.781588 8.072948 9.775365 2.661013 10.212012 4.235005 5.207943 7.521188 7.684278 2.939392 2.169861 1.100481 11.218424 9.407383 12.066971 4.858168 4.249455 5.602516 4.985116 8.556898 7.043345 8.577137 6.846711 2.504935 3.112343 1.770822 0.000000 7.023549 7.033493 2.643602 8.130380 9.530446 3.736388 10.358487 4.384008 5.701778 7.976256 8.060101 3.409732 2.172521 1.097681 10.924736 9.410512 11.837891 4.700019 4.182739 6.197122 5.754583 9.013592 7.723862 9.042029 7.263080 3.103691 2.572901 1.772192 1.769269 0.000000 7.070169 5.440727 10.249575 4.159138 1.981170 10.475163 3.792653 8.465662 8.434570 5.990362 5.515153 9.764418 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AuxInfo=1/0/N:14,17,13,15,8,11,9,10,12,16,6,7,3,5,4,1,2/CRV:9.3,10.3,11.1,12.1/rA:35SSOOOO1O1CCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1s8;s2;s4s10;s3s6s8;s3;s13;s5;s4s5s7;s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269599 0.000000 5.240924 5.754851 0.000000 5.259278 3.175930 8.213591 0.000000 6.742816 4.773383 10.172398 2.227162 0.000000 4.747838 5.258057 2.335639 7.357334 9.495480 0.000000 6.063809 4.546094 9.942560 2.351536 2.352645 8.799535 0.000000 2.859293 3.569912 2.397251 6.363854 8.241938 2.475436 7.857351 0.000000 1.896393 3.204666 3.712989 5.999693 7.856801 2.903815 7.087335 1.534350 0.000000 3.188337 1.907698 6.810149 2.503807 4.312019 5.661090 3.241827 4.678702 3.873608 0.000000 4.586819 2.826014 7.406390 1.489413 3.602565 6.228012 2.766399 5.554352 5.019259 1.528689 0.000000 4.238103 4.806652 1.395003 7.240245 9.270766 1.254345 8.810177 1.521497 2.530436 5.624566 6.291102 0.000000 6.628932 7.057874 1.498521 9.263153 11.299740 2.777361 11.034855 3.793944 4.964660 7.940183 8.389792 2.463171 0.000000 7.290436 7.252702 2.491662 9.021540 11.060590 3.365629 10.957224 4.491616 5.711326 8.059036 8.229439 3.230774 1.530943 0.000000 7.782607 6.009012 11.568538 3.618577 1.499393 10.847515 2.792212 9.549846 9.049343 5.431875 4.851190 10.634835 12.729242 12.534892 0.000000 5.909629 4.045988 9.439212 1.387604 1.375477 8.519481 1.254148 7.449730 6.907340 3.152473 2.425366 8.417317 10.537666 10.363986 2.430174 0.000000 8.962706 7.131921 12.522419 4.329811 2.494931 11.640637 3.322827 10.590175 10.075155 6.296598 5.452751 11.552060 13.586575 13.279921 1.529825 3.177692 0.000000 3.102904 4.085789 2.476424 7.066970 8.790023 3.293144 8.543403 1.102689 2.198080 5.438342 6.397479 2.159315 3.960868 4.837887 10.058825 8.100642 11.195567 0.000000 2.986348 2.936728 2.838690 5.556135 7.416281 3.005445 7.262898 1.109870 2.167147 4.221046 4.898783 2.135203 4.181519 4.527801 8.777810 6.716653 9.803097 1.775616 0.000000 2.410484 4.177842 3.973759 6.986047 8.789407 3.171283 7.876197 2.201073 1.105314 4.725599 5.961038 2.895912 5.134517 6.112255 9.913256 7.807291 10.954260 2.530758 3.100146 0.000000 2.483335 3.263714 4.087580 5.595253 7.589264 2.647507 6.625844 2.188989 1.101224 3.415378 4.425772 2.730945 5.140496 5.706318 8.795526 6.522849 9.689183 3.112406 2.571262 1.786576 0.000000 3.421958 2.489241 7.690563 2.807021 4.113291 6.556306 2.737525 5.444508 4.475790 1.099960 2.190204 6.496588 8.875981 9.082119 4.989033 2.952304 5.918668 6.096515 5.073871 5.184724 4.119586 0.000000 3.082222 2.473323 6.363796 3.444418 5.351463 4.928290 4.048209 4.305938 3.320765 1.103242 2.157760 5.073345 7.408621 7.607931 6.444088 4.124043 7.212394 5.169968 4.055261 4.077525 2.640495 1.799618 0.000000 5.322825 3.814061 8.184845 2.126562 3.882528 6.766389 2.499356 6.370211 5.686602 2.163267 1.105597 6.997497 9.084442 8.910413 4.921830 2.580619 5.270423 7.266786 5.812255 6.536815 4.958764 2.517696 2.501115 0.000000 4.809609 3.002053 6.762421 2.048868 4.261676 5.623049 3.784463 5.170930 4.885247 2.192427 1.101123 5.718376 7.637718 7.338311 5.625514 3.270276 6.154841 6.077112 4.435028 5.892369 4.246226 3.112580 2.524745 1.814455 0.000000 6.750665 7.352127 2.124588 9.527690 11.633308 2.450527 11.148824 4.056123 4.945864 8.018708 8.513994 2.585248 1.104198 2.190419 13.037238 10.764291 13.850562 4.349119 4.609503 4.963202 4.992970 8.929164 7.353926 9.103810 7.798175 0.000000 7.240383 7.795986 2.056243 10.141185 12.114280 3.761190 11.934269 4.432378 5.663313 8.821549 9.331868 3.282075 1.101546 2.197301 13.537319 11.407478 14.452660 4.338848 4.866134 5.728556 5.988802 9.722997 8.328412 10.070827 8.603372 1.810500 0.000000 8.346955 8.328496 3.446063 9.986384 12.042239 4.173353 11.918729 5.544789 6.709744 9.057099 9.169251 4.207800 2.169618 1.105873 13.522477 11.336855 14.212822 5.870799 5.625814 7.038071 6.655620 10.090302 8.563940 9.795166 8.245071 2.554333 2.538657 0.000000 6.941572 6.727050 2.800783 8.248726 10.343434 2.908276 10.149726 4.301301 5.358320 7.331773 7.393830 3.052500 2.182380 1.102961 11.815568 9.591370 12.482179 4.882853 4.234959 5.862853 5.161455 8.383341 6.852145 8.007496 6.468365 2.515355 3.110687 1.788281 0.000000 7.372170 7.150699 2.724206 8.886726 10.817222 4.045736 10.946302 4.614611 5.986247 8.145075 8.262151 3.626967 2.183701 1.103618 12.301367 10.245234 13.083401 4.836567 4.458396 6.491859 6.087756 9.168303 7.836114 9.033827 7.358023 3.107391 2.550500 1.789781 1.796152 0.000000 8.176968 6.390398 11.904391 4.256639 2.049434 11.382452 3.790253 9.918646 9.525210 6.111502 5.603129 11.062461 13.101753 12.901234 1.101027 3.255509 2.196959 10.334150 9.105724 10.400865 9.376097 5.697367 7.173513 5.822205 6.301717 13.487539 13.853051 13.903686 12.244678 12.581940 0.000000 7.439975 5.913828 11.611395 3.886559 2.126495 10.809969 2.501248 9.469864 8.816843 5.224931 4.904796 10.612662 12.820086 12.749094 1.104188 2.567971 2.191128 9.957248 8.797726 9.596255 8.582784 4.581575 6.196182 4.908552 5.822099 13.069218 13.624416 13.758410 12.038397 12.576556 1.809423 0.000000 9.795321 8.057608 13.544892 5.380146 3.446751 12.667334 4.147448 11.561572 10.999138 7.227380 6.478566 12.567041 14.637461 14.359965 2.166765 4.160671 1.105836 12.133472 10.796380 11.842529 10.638837 6.746087 8.139057 6.257721 7.225995 14.897701 15.492897 15.301632 13.570647 14.157936 2.533872 2.556366 0.000000 9.397770 7.410952 12.570711 4.458726 2.721637 11.768784 3.984149 10.777024 10.401044 6.691182 5.671745 11.670322 13.575398 13.152169 2.181683 3.564714 1.103484 11.395543 9.915794 11.340968 10.003455 6.477137 7.611152 5.555605 6.204022 13.889976 14.438692 14.052358 12.352446 12.902118 2.550793 3.106830 1.789497 0.000000 8.796971 7.043486 12.343795 4.164544 2.813003 11.272493 2.836690 10.410728 9.800166 5.941447 5.045779 11.296465 13.358326 13.061430 2.182384 3.002320 1.102977 11.094911 9.679941 10.649203 9.313554 5.561200 6.750122 4.658842 5.782604 13.540486 14.271495 13.969012 12.209422 12.952904 3.110787 2.514458 1.788344 1.797693 0.000000 0.7741525 0.1017825 0.0954252 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 52412 LenC2= 8077 LenP2D= 24160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.34D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1562.55074674291 -1562.50100068119 0.049746061718 -1562.82366354712 -0.322662865936 -1562.70111185338 0.122551693741 -1562.93768230445 -0.236570451065 -1562.97134411571 -0.033661811260 -1562.97170801571 -0.000363899998 -1562.97190568253 -0.000197666824 -1562.97192366231 -0.000017979783 -1562.97192673299 -0.000003070679 -1562.97208907780 -0.000162344812 -1562.97208932022 -0.000000242420 -1562.97208933458 -0.000000014355 -1562.97208949382 -0.000000159239 -1562.97208950824 -0.000000014427 -1562.97208950881 -0.000000000565 -1562.97208950883 -0.000000000016 -1562.97208950887 -0.000000000041 -1562.97208951 18 1.558557441733e+03 -6.629863024990e+03 2.037361864702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.97469037e-03 2.06541169e-01 5.31997174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013886352 -0.027195891 -0.072656584 -0.015585215 -0.019665207 0.053879387 -0.004230059 -0.020550861 0.002600236 -0.004761668 -0.000009033 0.013723492 0.008842255 -0.001145615 0.004453645 0.011753595 0.067248387 -0.015988777 -0.038712521 0.027908204 -0.043953790 -0.001362352 -0.007093613 0.004487842 0.018555925 0.018513439 0.002988459 -0.012218896 0.025596724 -0.019865208 0.001148797 0.016558132 0.012611686 -0.012850659 -0.055230046 0.011561222 0.007463731 -0.007223463 -0.001500136 -0.000992425 0.008486983 0.006783227 0.005026011 -0.012368856 0.002861647 0.030409001 -0.023586033 0.036047202 -0.009301680 0.008294912 0.001794875 0.000858232 0.007400820 0.000151389 0.001145862 0.003124665 -0.004513396 -0.003698535 -0.001998785 0.003052861 -0.000819377 -0.003905876 0.000368118 0.001681772 -0.000642989 0.004486767 0.001722955 -0.001726321 0.003397403 0.002129146 -0.000076709 -0.001090979 0.000178366 0.002743324 -0.008219729 0.002511242 0.000882191 0.001720141 0.005063434 0.005442867 0.001788115 0.005894081 0.000409488 0.001714074 -0.000130695 0.001682222 -0.001974654 -0.001217691 -0.004788570 0.001923586 -0.008383980 0.000360182 -0.004092480 -0.002645006 -0.001170349 0.000182800 -0.003856563 -0.004209143 -0.000675933 0.002307460 -0.002065887 0.004044898 0.000189106 0.000000708 -0.002091407 0.072656584 0.016700329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.01218022513 -1563.01220484509 -0.000024619953 -1563.01220477463 0.000000070452 -1563.01220495624 -0.000000181607 -1563.01220501144 -0.000000055195 -1563.01220502178 -0.000000010343 -1563.01220502196 -0.000000000186 -1563.01220502199 -0.000000000024 -1563.01220502200 -0.000000000008 -1563.01220502 9 1.557265388033e+03 -6.504354514913e+03 1.975401948714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74115 1.22718 0.97974 1.00721 1.08894 0.91238 1.79391 1.80676 1.79106 0.21192 0.21006 0.21316 0.63469 0.80028 0.58171 0.52166 0.81959 0.60934 0.74116 1.22718 0.97974 1.00747 1.09107 0.92389 1.80043 1.79795 1.79299 0.21111 0.21156 0.21262 0.71525 0.68523 0.60976 0.71390 0.60546 0.63110 1.13243 0.85926 0.95363 0.89581 1.02956 1.18726 1.19238 0.20951 0.39169 0.41125 1.13240 0.85928 0.95433 0.89006 1.00679 1.18515 1.22490 0.18802 0.37337 0.41977 1.13240 0.85929 0.95477 0.88555 1.03534 1.15768 1.22563 0.22561 0.34119 0.41820 1.13253 0.85917 0.97562 0.85601 1.24777 1.05038 1.07871 0.44369 0.21292 0.39830 1.13253 0.85918 0.97395 0.85620 1.23876 1.09526 1.04712 0.41388 0.34953 0.31913 1.17423 0.81419 0.72706 0.62893 0.88306 0.90631 0.90141 0.11499 0.15550 0.12010 1.17436 0.81423 0.71739 0.78433 0.82377 0.89414 0.91308 0.16453 0.18330 0.22622 1.17435 0.81421 0.72068 0.76693 0.91025 0.82496 0.90415 0.23082 0.14833 0.15251 1.17443 0.81417 0.74830 0.61081 0.85743 0.82657 0.89494 0.12942 0.12196 0.11061 1.17469 0.81398 0.80998 0.24428 0.82053 0.86214 0.73983 0.06660 0.06031 0.13826 1.17445 0.81420 0.75109 0.60669 0.77751 0.91663 0.87823 0.11449 0.15684 0.07349 1.17423 0.81441 0.72799 0.67404 0.92865 0.93263 0.85709 0.22218 0.22259 0.10905 1.17446 0.81419 0.75230 0.60953 0.66512 0.95247 0.95169 0.04126 0.16313 0.14827 1.17453 0.81432 0.80860 0.13711 0.81713 0.81599 0.81584 0.04230 0.10909 0.12885 1.17422 0.81441 0.72792 0.67360 0.89804 0.90757 0.91486 0.17394 0.18529 0.19163 0.50591 0.23341 0.50015 0.23553 0.50659 0.21664 0.50725 0.20521 0.50680 0.18527 0.50607 0.22064 0.50782 0.24146 0.51205 0.23774 0.51019 0.25513 0.51592 0.25900 0.50693 0.27455 0.50854 0.24422 0.50844 0.26194 0.51555 0.25361 0.51078 0.25371 0.50656 0.27380 0.50797 0.25928 0.50800 0.24385 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 S S O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.049274 0.042140 -0.262771 -0.234062 -0.235655 -0.255107 -0.285533 -0.425778 -0.695367 -0.647185 -0.288644 0.269400 -0.263632 -0.662856 -0.272425 0.336231 -0.661496 0.260680 0.264317 0.276766 0.287539 0.307924 0.273286 0.250724 0.250212 0.234674 0.225077 0.218526 0.247236 0.229618 0.230841 0.235507 0.219637 0.232755 0.248147 0.00000 2.18296029e-01 3.21200696e-01 4.48753330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5549 0.8164 1.1406 1.5084 -81.4857 -122.6833 -118.0849 2.0409 0.0745 1.1794 25.9323 -15.2653 -10.6669 2.0409 0.0745 1.1794 -57.0589 141.7336 140.9627 -43.8017 -19.3520 104.8701 9.8759 55.2345 54.6652 -1.2643 -9548.0950 -728.9529 -1534.4688 154.9294 429.7304 -255.1757 -160.4061 388.7388 -165.1476 -2177.0552 -2206.0521 -393.0329 3.8789 153.7899 -88.0298 0 -1563.012205 4.317E-9 8.95E-6 19.2800145,-11.3494058,-7.9306088,1.5173251,0.0553877,0.8768886 C01 [X(C10H18O5S2)] 0.218296 0.3212007 0.4487533 @ 0.000020309 0.000006523 0.000004368 -0.000010006 0.000005391 0.000007448 0.000011959 0.000002811 0.000008765 0.000000924 -0.000030604 0.000003382 0.000000128 -0.000002369 0.000005928 0.000004561 0.000016091 -0.000000552 0.000000029 -0.000001652 -0.000000187 0.000011427 -0.000003391 0.000008661 -0.000021746 -0.000016765 -0.000008267 0.000002117 -0.000010015 0.000008716 0.000022674 0.000046405 -0.000001990 -0.000022001 -0.000022846 -0.000011330 0.000001049 0.000000852 -0.000007703 -0.000002288 0.000000712 0.000006008 -0.000005347 0.000004023 -0.000004727 -0.000011188 0.000009362 -0.000006606 0.000003231 0.000003347 0.000008649 0.000000233 -0.000002603 0.000002368 -0.000003153 0.000000330 0.000001611 0.000001525 -0.000003023 -0.000002319 0.000002725 -0.000001826 -0.000001331 -0.000005109 -0.000002201 0.000002153 0.000002309 -0.000005722 -0.000008936 -0.000002068 -0.000006959 -0.000010647 -0.000002371 -0.000004275 -0.000000750 -0.000003214 -0.000000895 -0.000000166 0.000001179 -0.000002188 -0.000000694 -0.000000222 0.000003383 -0.000004114 0.000001557 0.000003637 -0.000004148 0.000000110 0.000007545 -0.000003282 0.000001647 -0.000000362 0.000009349 -0.000001202 -0.000000916 0.000005073 0.000001078 0.000003440 -0.000001655 -0.000001027 0.000003597 -0.000002724 0.000000170 0.000001162 -0.000000352 264.23399999999987 AuxInfo=1/0/N:14,17,13,15,8,11,9,10,12,16,6,7,3,5,4,1,2/CRV:9.3,10.3,11.1,12.1/rA:35SSOOOO1O1CCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1s8;s2;s4s10;s3s6s8;s3;s13;s5;s4s5s7;s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000262743 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H18O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.23399999999987 0 1 AuxInfo=1/0/N:14,17,13,15,8,11,9,10,12,16,6,7,3,5,4,1,2/CRV:9.3,10.3,11.1,12.1/rA:35SSOOOO1O1CCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1s8;s2;s4s10;s3s6s8;s3;s13;s5;s4s5s7;s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27243.inp" -scrdir="/scratch/" chk=000262743-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 000262743 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 32 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000149 0.000035 0.084516 0.029183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.749075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.6749677097 222 504 222 75 75 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 35 35 35 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 0 264.23399999999987 AuxInfo=1/0/N:14,17,13,15,8,11,9,10,12,16,6,7,3,5,4,1,2/CRV:9.3,10.3,11.1,12.1/rA:35SSOOOO1O1CCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1s8;s2;s4s10;s3s6s8;s3;s13;s5;s4s5s7;s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269599 0.000000 5.240925 5.754851 0.000000 5.259278 3.175930 8.213591 0.000000 6.742816 4.773383 10.172398 2.227163 0.000000 4.747838 5.258057 2.335639 7.357334 9.495480 0.000000 6.063809 4.546093 9.942560 2.351537 2.352645 8.799535 0.000000 2.859294 3.569913 2.397250 6.363854 8.241939 2.475436 7.857352 0.000000 1.896393 3.204666 3.712989 5.999693 7.856801 2.903815 7.087335 1.534351 0.000000 3.188336 1.907697 6.810149 2.503807 4.312020 5.661090 3.241827 4.678702 3.873607 0.000000 4.586819 2.826014 7.406390 1.489413 3.602565 6.228012 2.766399 5.554352 5.019259 1.528689 0.000000 4.238103 4.806652 1.395003 7.240245 9.270766 1.254345 8.810178 1.521497 2.530436 5.624565 6.291102 0.000000 6.628932 7.057874 1.498521 9.263153 11.299741 2.777361 11.034856 3.793943 4.964660 7.940182 8.389792 2.463171 0.000000 7.290436 7.252703 2.491662 9.021540 11.060590 3.365629 10.957224 4.491616 5.711327 8.059036 8.229440 3.230774 1.530943 0.000000 7.782607 6.009012 11.568538 3.618578 1.499393 10.847515 2.792212 9.549846 9.049342 5.431875 4.851191 10.634835 12.729242 12.534892 0.000000 5.909629 4.045987 9.439212 1.387604 1.375478 8.519481 1.254148 7.449730 6.907340 3.152473 2.425366 8.417317 10.537666 10.363986 2.430174 0.000000 8.962705 7.131921 12.522419 4.329811 2.494930 11.640637 3.322827 10.590175 10.075155 6.296598 5.452751 11.552059 13.586575 13.279921 1.529825 3.177692 0.000000 3.102904 4.085789 2.476424 7.066969 8.790023 3.293144 8.543403 1.102689 2.198080 5.438341 6.397479 2.159315 3.960869 4.837888 10.058825 8.100641 11.195566 0.000000 2.986348 2.936728 2.838689 5.556135 7.416281 3.005445 7.262898 1.109870 2.167146 4.221046 4.898784 2.135203 4.181519 4.527802 8.777810 6.716653 9.803097 1.775615 0.000000 2.410484 4.177841 3.973759 6.986046 8.789407 3.171283 7.876197 2.201073 1.105314 4.725598 5.961037 2.895912 5.134517 6.112255 9.913256 7.807290 10.954259 2.530758 3.100145 0.000000 2.483336 3.263714 4.087580 5.595253 7.589264 2.647507 6.625844 2.188989 1.101224 3.415377 4.425771 2.730945 5.140496 5.706319 8.795526 6.522849 9.689182 3.112405 2.571262 1.786575 0.000000 3.421958 2.489241 7.690563 2.807021 4.113291 6.556306 2.737525 5.444509 4.475789 1.099960 2.190204 6.496589 8.875981 9.082120 4.989032 2.952303 5.918667 6.096515 5.073871 5.184724 4.119586 0.000000 3.082222 2.473323 6.363795 3.444419 5.351463 4.928289 4.048210 4.305938 3.320764 1.103242 2.157760 5.073345 7.408621 7.607931 6.444089 4.124043 7.212394 5.169967 4.055261 4.077524 2.640495 1.799618 0.000000 5.322826 3.814061 8.184845 2.126562 3.882528 6.766389 2.499357 6.370212 5.686602 2.163268 1.105597 6.997498 9.084442 8.910413 4.921830 2.580619 5.270423 7.266786 5.812256 6.536815 4.958765 2.517696 2.501116 0.000000 4.809609 3.002053 6.762421 2.048867 4.261675 5.623049 3.784464 5.170930 4.885247 2.192427 1.101123 5.718377 7.637718 7.338311 5.625514 3.270276 6.154840 6.077112 4.435028 5.892369 4.246226 3.112580 2.524744 1.814455 0.000000 6.750665 7.352127 2.124588 9.527690 11.633309 2.450527 11.148824 4.056123 4.945865 8.018708 8.513994 2.585247 1.104197 2.190419 13.037237 10.764291 13.850561 4.349119 4.609503 4.963202 4.992971 8.929164 7.353926 9.103810 7.798175 0.000000 7.240383 7.795986 2.056243 10.141184 12.114280 3.761190 11.934269 4.432377 5.663313 8.821549 9.331868 3.282074 1.101546 2.197302 13.537318 11.407477 14.452660 4.338847 4.866133 5.728555 5.988802 9.722996 8.328411 10.070827 8.603372 1.810499 0.000000 8.346955 8.328495 3.446063 9.986383 12.042238 4.173352 11.918729 5.544788 6.709744 9.057098 9.169251 4.207799 2.169617 1.105872 13.522476 11.336855 14.212821 5.870798 5.625813 7.038070 6.655620 10.090301 8.563939 9.795166 8.245071 2.554332 2.538657 0.000000 6.941573 6.727051 2.800783 8.248726 10.343435 2.908276 10.149727 4.301301 5.358321 7.331773 7.393830 3.052500 2.182379 1.102961 11.815568 9.591370 12.482179 4.882853 4.234959 5.862853 5.161455 8.383342 6.852145 8.007497 6.468365 2.515355 3.110686 1.788280 0.000000 7.372170 7.150699 2.724206 8.886725 10.817223 4.045736 10.946303 4.614611 5.986248 8.145075 8.262151 3.626967 2.183701 1.103619 12.301367 10.245234 13.083400 4.836567 4.458396 6.491859 6.087756 9.168304 7.836114 9.033828 7.358023 3.107391 2.550501 1.789781 1.796151 0.000000 8.176968 6.390398 11.904391 4.256640 2.049434 11.382452 3.790252 9.918647 9.525210 6.111502 5.603129 11.062461 13.101754 12.901235 1.101026 3.255510 2.196958 10.334150 9.105725 10.400864 9.376096 5.697367 7.173513 5.822204 6.301716 13.487539 13.853051 13.903686 12.244679 12.581941 0.000000 7.439975 5.913828 11.611395 3.886560 2.126495 10.809970 2.501248 9.469865 8.816842 5.224932 4.904796 10.612662 12.820087 12.749095 1.104188 2.567971 2.191128 9.957247 8.797726 9.596255 8.582784 4.581576 6.196183 4.908552 5.822099 13.069218 13.624416 13.758409 12.038397 12.576556 1.809423 0.000000 9.795320 8.057608 13.544892 5.380146 3.446750 12.667333 4.147448 11.561571 10.999137 7.227380 6.478565 12.567041 14.637460 14.359965 2.166765 4.160671 1.105836 12.133471 10.796380 11.842528 10.638836 6.746086 8.139057 6.257720 7.225995 14.897701 15.492896 15.301632 13.570647 14.157936 2.533871 2.556365 0.000000 9.397769 7.410952 12.570711 4.458726 2.721636 11.768783 3.984149 10.777024 10.401043 6.691182 5.671745 11.670322 13.575398 13.152169 2.181683 3.564714 1.103484 11.395543 9.915794 11.340967 10.003454 6.477137 7.611152 5.555604 6.204021 13.889976 14.438692 14.052357 12.352446 12.902118 2.550793 3.106830 1.789498 0.000000 8.796970 7.043486 12.343795 4.164545 2.813003 11.272493 2.836690 10.410729 9.800165 5.941448 5.045779 11.296466 13.358326 13.061431 2.182385 3.002321 1.102977 11.094911 9.679941 10.649203 9.313554 5.561200 6.750122 4.658842 5.782604 13.540486 14.271495 13.969012 12.209423 12.952904 3.110787 2.514458 1.788344 1.797693 0.000000 C10H18O5S2 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 0 264.23399999999987 AuxInfo=1/0/N:14,17,13,15,8,11,9,10,12,16,6,7,3,5,4,1,2/CRV:9.3,10.3,11.1,12.1/rA:35SSOOOO1O1CCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1s8;s2;s4s10;s3s6s8;s3;s13;s5;s4s5s7;s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7741524 0.1017825 0.0954252 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= 10731 NPrTT= 52412 LenC2= 8077 LenP2D= 24160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.34D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1562.58271103073 -1561.87750743162 0.705203599115 -1562.67835264995 -0.800845218336 -1562.79750470528 -0.119152055327 -1562.93377020978 -0.136265504500 -1563.00208573492 -0.068315525144 -1563.01068027275 -0.008594537832 -1563.01198660190 -0.001306329148 -1563.01220861379 -0.000222011891 -1563.01224515999 -0.000036546200 -1563.01225048220 -0.000005322202 -1563.01226207318 -0.000011590985 -1563.01225935585 0.000002717332 -1563.01226260016 -0.000003244316 -1563.01226259740 0.000000002761 -1563.01226266957 -0.000000072171 -1563.01226267524 -0.000000005668 -1563.01226267554 -0.000000000302 -1563.01226267554 0.000000000002 -1563.01226267556 -0.000000000018 -1563.01226268 20 1.557265232395e+03 -6.504354146387e+03 1.975401683607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923086. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.40D+02 6.24D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.16D+02 4.08D+00. 105 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 6.91D-01 1.53D-01. 105 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.40D-04 1.53D-03. 71 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.68D-08 1.34D-05. 4 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.05D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.26D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.768 3.813 142.021 2.995 0.801 132.546 309.083 23.008 255.472 4.548 15.537 269.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1735.600S Wed Mar 7 07:19:48 2018 -88.10715 -88.10646 -18.81712 -18.81411 -18.80809 -18.76809 -18.76462 -10.07344 -10.03347 -9.97593 -9.96429 -9.95947 -9.94020 -9.93879 -9.92179 -9.89819 -9.89740 -7.70586 -7.70539 -5.73040 -5.73005 -5.72508 -5.72440 -5.71383 -5.71340 -1.04787 -1.00929 -0.96711 -0.94128 -0.93280 -0.75637 -0.73857 -0.71116 -0.70381 -0.67746 -0.64088 -0.60699 -0.58921 -0.56977 -0.54232 -0.50642 -0.49839 -0.48444 -0.45709 -0.44493 -0.44112 -0.43993 -0.42131 -0.41805 -0.41289 -0.40797 -0.40059 -0.39545 -0.37480 -0.36790 -0.36306 -0.35983 -0.35312 -0.34598 -0.34203 -0.33595 -0.33301 -0.32791 -0.31666 -0.30894 -0.30123 -0.29508 -0.28332 -0.26799 -0.26236 -0.25988 -0.24547 -0.23440 -0.21237 -0.20892 -0.10065 -0.05007 -0.03056 -0.00569 0.00603 0.02429 0.05148 0.07287 0.07839 0.08306 0.09067 0.09844 0.10002 0.10485 0.11282 0.12196 0.13275 0.13897 0.14299 0.15410 0.15447 0.15790 0.16269 0.16562 0.17219 0.17650 0.18329 0.18869 0.19013 0.19424 0.19508 0.19885 0.21196 0.21946 0.24135 0.24762 0.24988 0.25167 0.25510 0.25974 0.26178 0.26837 0.27486 0.27961 0.28203 0.29465 0.29887 0.30249 0.31139 0.31643 0.33497 0.33806 0.35034 0.36065 0.38364 0.38708 0.39763 0.39948 0.40993 0.43889 0.44795 0.44969 0.46010 0.47532 0.49088 0.50172 0.52126 0.52949 0.55690 0.57779 0.60894 0.62134 0.63612 0.64301 0.65667 0.67136 0.69058 0.71066 0.72489 0.78400 0.79099 0.79454 0.79712 0.80356 0.81679 0.82248 0.84319 0.84692 0.85369 0.86618 0.88906 0.89912 0.91349 0.92310 0.93297 0.94611 0.95173 0.99245 1.00729 1.02495 1.05782 1.06969 1.08006 1.08209 1.08603 1.09236 1.10556 1.10829 1.13549 1.15210 1.16724 1.19659 1.21278 1.22283 1.26348 1.35146 1.36403 1.63141 1.65389 1.67108 1.70683 1.74189 5.08794 5.12500 5.13184 5.14712 5.17997 5.22436 7.31675 7.35827 22.33196 22.37498 22.45729 22.48206 22.48800 22.54096 22.59459 22.60741 22.60894 22.63879 41.47871 41.49973 41.51092 41.52626 41.53702 191.53925 191.58287 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 S S O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.049308 0.042089 -0.262771 -0.234099 -0.235696 -0.255127 -0.285567 -0.425823 -0.695352 -0.647189 -0.288615 0.269403 -0.263484 -0.662907 -0.272415 0.336338 -0.661533 0.260695 0.264337 0.276755 0.287542 0.307916 0.273292 0.250712 0.250214 0.234616 0.225053 0.218539 0.247234 0.229621 0.230830 0.235514 0.219643 0.232772 0.248153 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 S S O O O O O C C C C C C C C C C 0.049308 0.042089 -0.262771 -0.234099 -0.235696 -0.255127 -0.285567 0.099209 -0.131054 -0.065981 0.212312 0.269403 0.196184 0.032486 0.193929 0.336338 0.039035 0.00000 1.99968572e-01 -5.27857945e-01 1.83267185e-01 2.27768223e+02 3.81278327e+00 1.42021105e+02 2.99456767e+00 8.01292439e-01 1.32545841e+02 -8.6397 -0.0021 -0.0011 0.0016 4.6823 5.6847 10.4649 11.7968 18.3249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.9727 11.0988 17.6594 26.3309 42.2901 47.9711 63.2307 73.6051 86.1695 93.4466 101.8564 122.4325 147.8640 160.7357 176.6620 206.2529 219.3545 227.0740 277.6547 280.0757 300.8091 332.4879 362.8274 372.0188 413.3551 445.8996 450.7920 507.2070 570.2456 607.1124 626.6946 636.9225 690.0316 699.7771 764.2707 787.7885 794.5962 804.7321 816.8993 825.3571 897.0915 902.2497 955.4543 977.0950 1000.1482 1010.3501 1032.5139 1065.5018 1068.8653 1094.9518 1096.0554 1119.4364 1155.2769 1158.4313 1163.3191 1174.1625 1192.9840 1231.5210 1246.0090 1271.5931 1277.5899 1280.4256 1296.5947 1331.7273 1356.4810 1357.5213 1369.6553 1390.6286 1392.3936 1432.0497 1438.2136 1440.6623 1443.0053 1456.1979 1458.8036 1463.2606 1464.8247 1484.0791 1485.6380 1622.6788 1632.6286 2982.0811 2993.5408 2994.5537 3020.0258 3024.2581 3030.4065 3032.8820 3041.5684 3078.3962 3088.9249 3089.9801 3093.5858 3097.6056 3108.0201 3109.7345 3120.0083 3124.5502 3128.6663 4.4551 5.4803 4.8505 5.3025 3.7968 4.1896 4.4836 4.9922 3.9034 3.9904 3.8610 3.5445 3.1970 3.6095 3.5045 3.1600 1.4030 1.6857 2.3919 3.7946 2.6340 3.3259 3.7080 3.7456 6.1687 4.1555 4.0294 3.3879 3.1225 3.9171 5.9367 5.7768 3.2641 11.7594 1.3961 1.7096 1.7969 2.6208 1.9562 2.1096 3.7020 2.1368 2.3584 1.6894 1.8918 2.8161 2.2643 5.2092 4.0113 2.1961 2.1668 1.8584 1.6849 1.6830 1.5718 1.5403 3.8329 1.2137 1.2581 1.1358 1.1197 1.1168 1.1653 1.4645 1.2414 1.3760 1.2818 1.2326 1.2340 1.0886 1.1061 1.0846 1.0927 1.0940 1.0901 1.0433 1.0485 1.0507 1.0530 8.1826 8.8622 1.0669 1.0360 1.0361 1.0607 1.0600 1.0596 1.0607 1.0593 1.0939 1.0974 1.0974 1.1030 1.1022 1.1033 1.1046 1.1063 1.1064 1.1056 0.0000 0.0004 0.0009 0.0022 0.0040 0.0057 0.0106 0.0159 0.0171 0.0205 0.0236 0.0313 0.0412 0.0549 0.0644 0.0792 0.0398 0.0512 0.1086 0.1754 0.1404 0.2166 0.2876 0.3054 0.6210 0.4868 0.4824 0.5135 0.5982 0.8506 1.3737 1.3807 0.9157 3.3928 0.4805 0.6251 0.6685 1.0000 0.7691 0.8467 1.7553 1.0249 1.2685 0.9503 1.1150 1.6937 1.4223 3.4844 2.7001 1.5513 1.5337 1.3721 1.3249 1.3307 1.2533 1.2511 3.2140 1.0846 1.1509 1.0820 1.0768 1.0787 1.1542 1.5303 1.3459 1.4941 1.4168 1.4044 1.4096 1.3153 1.3480 1.3263 1.3406 1.3668 1.3668 1.3162 1.3255 1.3635 1.3693 12.6943 13.9177 5.5901 5.4699 5.4742 5.6999 5.7119 5.7331 5.7487 5.7740 6.1079 6.1693 6.1734 6.2195 6.2312 6.2790 6.2938 6.3448 6.3638 6.3761 1.0727 0.0769 0.3917 0.2510 0.3270 0.2485 0.6481 3.2819 0.1755 0.8170 3.2666 3.3333 1.0368 2.5118 4.9980 1.1422 4.5329 5.9611 3.2094 1.9582 22.1471 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