Gaussian 09 GINC-KIMIK2131 CBGUSER 000078536 EM64L-G09RevD.01 13-Jun-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 186.16679999999997 0 1 AuxInfo=1/0/N:13,9,11,12,5,7,6,8,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:26SOO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s4s6;s5;s2s3s6;s7;s2;s12;s9;s9;s9;s11;s11;s11;s12;s12;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13836.inp" -scrdir="/scratch/" chk=000078536.chk nprocshared=8 mem=31GB #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 000078536 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 9 9 9 11 11 11 12 12 12 13 13 13 7 8 10 12 10 8 22 23 6 7 9 8 10 11 14 15 16 17 18 19 13 20 21 24 25 26 1.7125 1.7123 1.3756 1.4321 1.2387 1.3584 1.0149 1.015 1.4249 1.3776 1.4844 1.3775 1.4427 1.4802 1.0952 1.095 1.0943 1.0952 1.0952 1.0952 1.5138 1.0955 1.0955 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 8 8 22 6 6 7 5 5 8 1 1 5 1 1 4 5 5 5 14 14 15 2 2 3 7 7 7 17 17 18 2 2 2 13 13 20 12 12 12 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 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 13 13 13 8 12 22 23 23 7 9 9 8 10 10 5 11 11 4 6 6 14 15 16 15 16 16 3 6 6 17 18 19 18 19 19 13 20 21 20 21 21 24 25 26 25 26 26 91.7993 116.7555 122.7609 121.3698 115.8684 112.0528 124.0724 123.8747 112.0557 125.1546 122.7896 112.0413 119.078 128.8808 120.77 112.0509 127.1791 110.8408 110.3479 112.4113 108.5136 106.9013 107.6604 122.5346 111.6491 125.8163 110.3208 110.4843 112.8318 108.1732 107.5779 107.2764 109.0125 109.3802 109.3833 109.7966 109.8128 109.4399 110.9746 110.5925 110.5792 108.8589 108.8678 106.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 12 12 10 10 10 22 22 23 23 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 10 10 5 5 8 8 1 1 1 5 5 5 2 2 2 20 20 20 21 21 21 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 8 8 10 10 12 12 12 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 11 4 6 3 6 13 20 21 1 6 1 6 8 10 8 10 1 11 1 11 14 15 16 14 15 16 1 4 1 4 2 3 2 3 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 -0.0073 -179.939 -179.9387 0.0006 0.0044 -179.965 -179.9978 -59.9349 59.9176 179.5244 -0.405 -0.1101 179.9605 -0.0116 -179.9794 179.9494 -0.0184 0.012 179.9352 -179.9491 -0.0259 -48.4337 71.8015 -168.0036 131.5227 -108.2421 11.9529 0.006 179.9406 179.9747 -0.0908 149.9591 -30.0091 -30.0054 150.0264 114.4279 -126.009 -5.9257 -65.4907 54.0724 174.1557 179.9915 -59.0885 59.0691 60.1859 -178.8941 -60.7365 -60.1894 60.7306 178.8882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5434 LenP2D= 18040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.08D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00145 0.00153 0.00398 0.00633 0.01468 0.01602 0.01752 0.01843 0.02012 0.02122 0.02272 0.02394 0.03663 0.05096 0.05451 0.05655 0.05801 0.06352 0.06504 0.07045 0.07234 0.07350 0.10721 0.12299 0.13722 0.15244 0.15407 0.15668 0.15873 0.15995 0.15998 0.16097 0.16180 0.16242 0.16292 0.20013 0.21504 0.21995 0.24393 0.24991 0.25304 0.25396 0.26412 0.28289 0.29993 0.31159 0.32639 0.33405 0.33715 0.33916 0.34101 0.34191 0.34234 0.34258 0.34294 0.34337 0.34478 0.34721 0.35012 0.35958 0.37235 0.37868 0.41377 0.43625 0.45174 0.45975 0.48112 0.51436 0.54883 0.78930 0.87723 RFO step: Lambda=-3.02895301D-09. 1 2 0.00057990 0.00000023 0.00000015 0.00000000 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 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 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 3.48012 3.40470 2.71564 2.81286 2.38121 2.58946 1.93750 1.91979 2.78428 2.60901 2.86071 2.67211 2.75736 2.84049 2.08617 2.08601 2.08361 2.09222 2.08400 2.09215 2.88558 2.08805 2.08748 2.08865 2.08667 2.08709 1.57787 2.01129 2.02446 2.12837 2.13035 1.98782 2.14274 2.15262 1.97227 2.14645 2.16447 1.93996 2.03932 2.30391 2.09074 1.94687 2.24557 1.93691 1.93726 1.94457 1.84876 1.89626 1.89694 2.09076 1.96099 2.23144 1.95412 1.92659 1.95392 1.87532 1.87486 1.87525 1.87036 1.89318 1.89359 1.96012 1.96064 1.88400 1.91435 1.93820 1.94076 1.88616 1.88521 1.89756 0.00008 -3.14064 3.14151 -0.00048 -0.00126 3.14087 3.09604 -1.06715 0.97519 -3.13943 0.00263 0.00212 -3.13900 -0.00070 3.13944 3.13953 -0.00352 0.00032 3.14087 -3.13990 0.00064 -1.02335 1.02761 -3.13891 2.11675 -2.11547 0.00119 0.00075 -3.14129 -3.13938 0.00177 3.13464 -0.00637 -0.00857 3.13361 1.05676 -3.13807 -1.04992 -2.08374 0.00462 2.09277 -3.14034 -1.05670 1.05879 1.06553 -3.13401 -1.01852 -1.06223 1.02141 3.13690 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00004 -0.00093 -0.00095 -0.00094 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00027 -0.00026 -0.00026 -0.00030 -0.00029 -0.00029 0.00000 -0.00002 0.00001 -0.00001 -0.00006 -0.00005 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00006 0.00003 -0.00008 -0.00006 0.00008 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00006 0.00003 0.00016 0.00019 -0.00013 -0.00012 -0.00011 -0.00005 -0.00002 0.00003 0.00006 0.00001 0.00004 -0.00005 -0.00002 0.00001 -0.00007 0.00008 -0.00001 0.00037 0.00037 0.00038 0.00030 0.00030 0.00031 -0.00003 -0.00006 -0.00006 -0.00009 0.00009 0.00013 0.00012 0.00016 -0.00009 -0.00001 -0.00012 0.00001 0.00009 -0.00003 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00006 0.00004 -0.00008 -0.00007 0.00009 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00006 0.00006 0.00002 0.00019 0.00023 -0.00105 -0.00107 -0.00104 -0.00005 0.00000 0.00001 0.00006 0.00003 0.00005 -0.00006 -0.00004 -0.00001 -0.00009 0.00008 0.00000 0.00010 0.00011 0.00013 0.00000 0.00001 0.00003 -0.00003 -0.00008 -0.00005 -0.00010 0.00004 0.00008 0.00006 0.00010 -0.00009 -0.00001 -0.00013 0.00000 0.00008 -0.00004 0.00004 0.00005 0.00005 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00005 3.48009 3.40468 2.71559 2.81284 2.38122 2.58946 1.93749 1.91979 2.78428 2.60904 2.86069 2.67211 2.75737 2.84048 2.08616 2.08602 2.08362 2.09222 2.08400 2.09216 2.88560 2.08804 2.08749 2.08865 2.08666 2.08711 1.57787 2.01128 2.02449 2.12837 2.13033 1.98780 2.14273 2.15266 1.97226 2.14645 2.16447 1.93997 2.03934 2.30388 2.09073 1.94688 2.24557 1.93691 1.93729 1.94457 1.84876 1.89624 1.89693 2.09075 1.96100 2.23143 1.95413 1.92659 1.95390 1.87538 1.87490 1.87517 1.87029 1.89327 1.89362 1.96010 1.96065 1.88397 1.91435 1.93818 1.94076 1.88618 1.88519 1.89756 0.00007 -3.14058 3.14158 -0.00045 -0.00107 3.14110 3.09499 -1.06822 0.97415 -3.13948 0.00263 0.00213 -3.13894 -0.00068 3.13949 3.13947 -0.00356 0.00031 3.14077 -3.13982 0.00064 -1.02325 1.02772 -3.13878 2.11675 -2.11546 0.00122 0.00071 -3.14137 -3.13943 0.00167 3.13467 -0.00629 -0.00851 3.13371 1.05667 -3.13808 -1.05005 -2.08374 0.00470 2.09273 -3.14030 -1.05665 1.05884 1.06552 -3.13401 -1.01852 -1.06219 1.02146 3.13695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.002177 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.435321e-09 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 9 9 9 11 11 11 12 12 12 13 13 13 7 8 10 12 10 8 22 23 6 7 9 8 10 11 14 15 16 17 18 19 13 20 21 24 25 26 1.8416 1.8017 1.4371 1.4885 1.2601 1.3703 1.0253 1.0159 1.4734 1.3806 1.5138 1.414 1.4591 1.5031 1.104 1.1039 1.1026 1.1072 1.1028 1.1071 1.527 1.105 1.1046 1.1053 1.1042 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 8 8 22 6 6 7 5 5 8 1 1 5 1 1 4 5 5 5 14 14 15 2 2 3 7 7 7 17 17 18 2 2 2 13 13 20 12 12 12 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 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 13 13 13 8 12 22 23 23 7 9 9 8 10 10 5 11 11 4 6 6 14 15 16 15 16 16 3 6 6 17 18 19 18 19 19 13 20 21 20 21 21 24 25 26 25 26 26 90.4052 115.2385 115.9931 121.9469 122.06 113.8935 122.7702 123.3363 113.0025 122.9824 124.0151 111.1513 116.8446 132.0041 119.7907 111.5476 128.6617 110.9767 110.9969 111.4155 105.9263 108.648 108.6866 119.7918 112.3562 127.8519 111.963 110.3856 111.9516 107.448 107.4215 107.444 107.164 108.4711 108.4945 112.3067 112.3362 107.9453 109.6841 111.0508 111.1972 108.069 108.0143 108.7223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 12 12 10 10 10 22 22 23 23 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 10 10 5 5 8 8 1 1 1 5 5 5 2 2 2 20 20 20 21 21 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 7 7 8 8 10 10 12 12 12 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 5 11 4 6 3 6 13 20 21 1 6 1 6 8 10 8 10 1 11 1 11 14 15 16 14 15 16 1 4 1 4 2 3 2 3 17 18 19 17 18 19 24 25 26 24 25 26 24 25 0.0047 -179.9453 179.9955 -0.0273 -0.0721 179.9583 177.3899 -61.1432 55.8745 -179.8763 0.1507 0.1214 -179.8516 -0.0403 179.8765 179.8818 -0.2014 0.0185 179.9584 -179.9031 0.0369 -58.6337 58.8778 -179.8464 121.281 -121.2075 0.0683 0.0427 -179.9825 -179.8731 0.1017 179.6016 -0.3649 -0.4908 179.5427 60.5477 -179.7979 -60.1561 -119.3895 0.2648 119.9066 -179.9282 -60.5445 60.6642 61.0506 -179.5658 -58.357 -60.8611 58.5225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:13,9,11,12,5,7,6,8,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:26SOO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s4s6;s5;s2s3s6;s7;s2;s12;s9;s9;s9;s11;s11;s11;s12;s12;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.432923 0.000000 4.929040 2.293364 0.000000 2.675283 2.673700 4.142803 0.000000 2.569219 3.639672 3.044317 3.639470 0.000000 2.569110 2.331935 2.389023 2.450336 1.424914 0.000000 1.712463 4.600044 4.358899 3.787357 1.377591 2.324256 0.000000 1.712295 2.771396 3.585238 1.358406 2.324183 1.377456 2.459393 0.000000 4.007508 4.340415 3.024061 4.987179 1.484440 2.569822 2.526053 3.738357 0.000000 3.960841 1.375587 1.238729 2.982513 2.545403 1.442700 3.704361 2.476124 3.087649 0.000000 2.754472 6.042596 5.590978 5.188055 2.578457 3.767015 1.480154 3.899794 3.135108 5.086766 0.000000 5.859545 1.432120 2.696715 3.918503 4.876942 3.657657 5.954562 4.182654 5.308459 2.391012 7.371322 0.000000 6.545657 2.398986 4.186626 4.271604 6.018836 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-0.51923 0.26791 -0.52650 0.12123 -0.31948 0.42540 -0.06508 0.29483 0.07025 -0.02698 0.00822 -0.01693 0.07091 0.00096 0.00518 -0.00260 -0.02447 -0.02716 -0.09681 -0.01853 0.05743 -0.11314 -0.05621 -0.00349 0.01096 -0.00475 0.00930 -0.00554 -0.00343 -0.00501 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74099 1.22742 0.97683 1.00707 1.09056 0.77278 1.79283 1.79950 1.80727 0.21112 0.20960 0.20907 0.63703 0.72801 0.81924 0.31479 0.47668 0.84054 1.13228 0.85938 0.94141 0.88630 0.99923 1.20937 1.25651 0.14814 0.40374 0.45486 1.13248 0.85921 0.97053 0.86098 1.30156 1.05907 1.03545 0.43547 0.23448 0.36198 1.15898 0.83140 0.81341 0.73166 0.99211 0.97292 1.20865 0.18584 0.18338 0.51699 1.17430 0.81390 0.75201 0.32238 0.89514 0.91469 0.80977 -0.06350 -0.19372 0.16578 1.17408 0.81392 0.73990 0.36376 0.91011 0.88793 0.91237 -0.00813 -0.15204 0.23928 1.17421 0.81399 0.73574 0.61779 0.93461 0.82499 0.89435 0.02708 -0.01182 0.31499 1.17426 0.81390 0.75006 0.58536 0.85808 0.93016 0.84033 0.02624 0.07432 0.25134 1.17413 0.81429 0.72469 0.70814 0.94044 0.88166 0.93823 0.21829 0.15959 0.24144 1.17450 0.81376 0.80005 0.20066 0.88139 0.84504 0.77028 0.07569 0.10204 0.15807 1.17414 0.81432 0.72440 0.69238 0.88088 0.93854 0.93644 0.16322 0.23559 0.21245 1.17432 0.81426 0.74879 0.56777 0.71774 0.92339 0.97843 0.00712 0.10636 0.18103 1.17419 0.81433 0.72691 0.67202 0.90763 0.89983 0.92903 0.17685 0.17008 0.21330 0.51188 0.25249 0.51065 0.23476 0.51657 0.25858 0.51188 0.24819 0.51165 0.24763 0.51349 0.25943 0.51813 0.25921 0.51775 0.25490 0.48273 0.16005 0.49663 0.19878 0.51176 0.26845 0.51242 0.25360 0.51432 0.27491 -1.1909 2.7715 0.5764 3.0711 -69.4326 -81.8407 -87.2515 -6.1111 0.3455 -5.0036 10.0757 -2.3325 -7.7432 -6.1111 0.3455 -5.0036 -62.2091 4.9075 -2.6271 -12.1424 -15.1240 3.2933 -16.0942 -13.7864 -0.9526 6.8854 -2785.1584 -940.8397 -174.9905 -24.2602 6.8403 -85.4935 -25.4165 3.7543 9.0369 -683.0760 -541.0731 -205.4916 -7.3311 -2.6241 -19.7753 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 0 186.16679999999997 AuxInfo=1/0/N:13,9,11,12,5,7,6,8,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:26SOO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s4s6;s5;s2s3s6;s7;s2;s12;s9;s9;s9;s11;s11;s11;s12;s12;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588564 0.000000 5.102387 2.335024 0.000000 2.752626 2.651681 4.349323 0.000000 2.670673 3.803000 3.043986 3.739676 0.000000 2.667750 2.406101 2.444036 2.509592 1.473380 0.000000 1.841601 4.786014 4.397776 3.925944 1.380627 2.392660 0.000000 1.801690 2.801174 3.719766 1.370283 2.408019 1.414019 2.585442 0.000000 4.143839 4.510414 2.906871 5.100420 1.513823 2.622413 2.548518 3.837165 0.000000 4.085114 1.437056 1.260082 3.089469 2.576934 1.459130 3.764704 2.537106 3.087482 0.000000 2.854979 6.273282 5.650740 5.333536 2.634947 3.869307 1.503121 4.036548 3.221805 5.180071 0.000000 6.074390 1.488503 2.709631 4.022063 5.040905 3.763966 6.154233 4.289652 5.445178 2.470810 7.611950 0.000000 6.754296 2.426692 4.208967 4.271977 6.227529 4.825095 7.185348 4.964632 6.828732 3.757576 8.681481 1.526984 0.000000 4.735257 4.450649 2.646676 5.377480 2.169539 2.931420 3.277895 4.218311 1.103951 3.058603 3.985838 5.215993 6.631161 0.000000 4.736404 4.456290 2.641012 5.380364 2.169728 2.933284 3.277659 4.220618 1.103867 3.059528 3.984841 5.220214 6.655936 1.762387 0.000000 4.482894 5.581329 3.992644 5.912357 2.174000 3.535131 2.678150 4.579680 1.102598 4.171501 2.786740 6.547257 7.922082 1.792441 1.792806 0.000000 3.106619 6.820296 6.327149 5.680026 3.348530 4.465162 2.174856 4.465074 3.975796 5.802378 1.107154 8.184648 9.185024 4.539305 4.873378 3.523286 0.000000 3.815490 6.611419 5.591832 6.073261 2.811175 4.237229 2.151834 4.720351 2.831535 5.365948 1.102805 7.836680 9.036966 3.575537 3.571618 2.072221 1.781618 0.000000 3.103202 6.823473 6.327368 5.678868 3.350834 4.466385 2.174687 4.464407 3.981097 5.803792 1.107118 8.187510 9.202083 4.878554 4.544657 3.530542 1.784790 1.781543 0.000000 6.482439 2.116303 2.677978 4.616854 5.224230 4.078890 6.401731 4.752604 5.454074 2.735336 7.811336 1.104950 2.198507 5.320803 5.009989 6.541084 8.504023 7.950885 8.311421 0.000000 6.482373 2.116378 2.604765 4.647703 5.183806 4.054826 6.373997 4.757012 5.389044 2.696265 7.778033 1.104647 2.198640 4.941995 5.244153 6.475563 8.285142 7.905901 8.472028 1.786981 0.000000 3.680484 1.896347 3.967423 1.025281 4.127298 2.709153 4.599847 2.039689 5.313200 2.761965 6.070837 3.115289 3.249091 5.463855 5.467739 6.243204 6.474626 6.701200 6.474885 3.773594 3.811824 0.000000 2.889435 3.605949 5.363445 1.015909 4.492589 3.414181 4.412260 2.093547 5.929745 4.103391 5.692491 4.899394 4.929673 6.256566 6.258846 6.655539 5.930638 6.551091 5.927813 5.511124 5.552002 1.785788 0.000000 7.836217 3.396267 4.831733 5.377113 7.151249 5.798080 8.181833 6.039948 7.609765 4.609166 9.667039 2.165703 1.105269 7.337826 7.360873 8.711836 10.189360 9.959755 10.205528 2.544487 2.543552 4.354013 6.021963 0.000000 6.627930 2.688205 4.626354 4.084153 6.349041 4.929082 7.203912 4.895511 7.064750 4.034031 8.694426 2.182263 1.104218 6.801118 7.060299 8.133916 9.072769 9.117800 9.269470 3.115058 2.549117 3.103084 4.637984 1.788294 0.000000 6.631695 2.691481 4.670688 4.052533 6.385684 4.952522 7.232179 4.894937 7.117814 4.063517 8.727955 2.184274 1.104442 7.085242 6.890324 8.189566 9.277535 9.160479 9.125894 2.550154 3.116555 3.059513 4.592203 1.787855 1.794991 0.000000 1.2742149 0.4281889 0.3231422 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5399 LenP2D= 17826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.22D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.824698675757 -952.745262618498 0.079436057258 -953.021859329046 -0.276596710547 -952.891677019350 0.130182309696 -953.184394692401 -0.292717673050 -953.209820203005 -0.025425510605 -953.213800152678 -0.003979949673 -953.214294871555 -0.000494718877 -953.214328875391 -0.000034003836 -953.214335159775 -0.000006284384 -953.214341487111 -0.000006327336 -953.214340939330 0.000000547781 -953.214341783611 -0.000000844281 -953.214341860582 -0.000000076971 -953.214341901602 -0.000000041020 -953.214341905175 -0.000000003572 -953.214341905231 -0.000000000056 -953.214341905244 -0.000000000013 -953.214341905234 0.000000000010 -953.214341905 19 9.506436584056e+02 -4.085119878508e+03 1.259950287431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.68549794e-01 1.09039432e+00 2.26783431e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023274125 0.060991804 -0.002855468 -0.003510210 0.024871336 0.007769717 -0.008698808 -0.031248501 -0.007573030 -0.011301344 0.030270669 -0.007659173 0.016018519 -0.005094023 -0.000882454 -0.009440163 -0.006394595 0.001750885 0.010763999 -0.038628708 0.003644293 -0.034082485 0.008060887 -0.000548682 0.003643582 -0.008158682 0.002028376 0.020868839 0.002087725 -0.001704008 0.007510114 -0.004274085 0.001849277 -0.024901625 -0.008723978 -0.001183833 0.004640216 0.007371888 0.003587554 -0.005619167 -0.004271331 0.000984668 -0.003853067 -0.005368920 -0.003894351 0.006509611 0.000264556 0.001602032 0.004740625 -0.003492509 0.006503868 0.004487932 -0.004888889 -0.003236884 0.002833109 0.004665746 -0.000233448 -0.000581124 -0.006320711 -0.006103665 0.000643900 -0.007828251 -0.000011807 0.000475937 -0.009018990 0.005414626 0.003501988 0.001648596 -0.000532205 -0.005681272 -0.002753119 -0.000728704 -0.000091848 0.000499770 0.006576312 -0.002151384 0.005732314 -0.004563894 0.060991804 0.012685875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.242088713528 -953.242098256064 -0.000009542536 -953.242098265882 -0.000000009818 -953.242098264665 0.000000001217 -953.242098271499 -0.000000006834 -953.242098271738 -0.000000000239 -953.242098271775 -0.000000000036 -953.242098271775 -0.000000000001 -953.242098272 8 9.494649002503e+02 -4.040199275040e+03 1.238287214258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 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 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 -88.107896 -18.794171 -18.739970 -14.022781 -10.014059 -9.982351 -9.952262 -9.923663 -9.911699 -9.908898 -9.899080 -9.898747 -9.878500 -7.709956 -5.732362 -5.727487 -5.720571 -0.985780 -0.910508 -0.861794 -0.784644 -0.708938 -0.687984 -0.684557 -0.638088 -0.588321 -0.578503 -0.540038 -0.507083 -0.505806 -0.468277 -0.441405 -0.429300 -0.412509 -0.387872 -0.384883 -0.367959 -0.367360 -0.356766 -0.353612 -0.346467 -0.345193 -0.336533 -0.333657 -0.314993 -0.314154 -0.297479 -0.293322 -0.258751 -0.243931 -0.214407 -0.213952 -0.164792 -0.053000 -0.014741 -0.010050 0.043200 0.062909 0.079736 0.079762 0.083614 0.100261 0.107026 0.121699 0.130486 0.141278 0.158097 0.160261 0.162382 0.163207 0.178699 0.183773 0.186634 0.190941 0.202675 0.216622 0.217970 0.237325 0.243654 0.247616 0.264532 0.268381 0.269905 0.284286 0.298566 0.302181 0.306967 0.318808 0.321370 0.323504 0.351707 0.366995 0.374386 0.376952 0.385604 0.393378 0.416195 0.424522 0.448082 0.457027 0.469140 0.475086 0.480385 0.516643 0.518518 0.525708 0.531855 0.544111 0.566886 0.587352 0.589946 0.633664 0.701275 0.713996 0.736090 0.741436 0.788123 0.819750 0.834688 0.839837 0.866847 0.898797 0.922086 0.926397 0.943584 0.953860 1.009216 1.034728 1.041309 1.048670 1.061598 1.063420 1.081536 1.106642 1.123406 1.130050 1.135299 1.182167 1.205484 1.233132 1.240138 1.282422 1.324085 1.362971 1.458989 1.712916 1.759774 5.100300 5.129003 5.269101 7.480168 22.321518 22.497113 22.537430 22.602970 22.611827 22.629160 22.648067 22.699809 22.787417 31.488226 41.531047 41.574453 191.747979 121.095802 29.116422 29.117040 22.045835 15.956588 15.955772 15.959946 15.955344 15.955721 15.953327 15.956440 15.956663 15.955890 18.391363 17.452334 17.459182 17.470663 2.461751 2.786593 1.899874 1.727736 1.623581 1.809880 1.534355 1.573867 1.587660 1.727846 1.724041 1.423381 1.642050 1.549888 1.620568 1.075006 1.320306 2.180801 1.009623 1.421594 1.192295 1.615559 1.273331 1.079009 1.340264 1.229151 1.512688 1.369031 1.331748 1.959161 1.967846 1.492176 2.232062 1.702035 2.433313 1.548050 2.098593 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495.324732 9.494649002503D+02 PT4597.400S 2017-06-13T09:48:23.000+02:00 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 S O O N C C C C C C C C C H H H H H H H H H H H H H 0.338656 -0.291230 -0.251187 -0.595343 0.409244 0.118820 -0.325925 -0.304062 -0.800905 0.178532 -0.772361 -0.219223 -0.684166 0.235634 0.254588 0.224854 0.239930 0.240714 0.227080 0.222656 0.227351 0.357219 0.304588 0.219785 0.233983 0.210766 0.00000 -9.98235 -9.95226 -9.92366 -9.91170 -9.90890 -9.89908 -9.89875 -9.87850 -7.70996 -5.73236 -5.72749 -5.72057 -0.98578 -0.91051 -0.86179 -0.78464 -0.70894 -0.68798 -0.68456 -0.63809 -0.58832 -0.57850 -0.54004 -0.50708 -0.50581 -0.46828 -0.44141 -0.42930 -0.41251 -0.38787 -0.38488 -0.36796 -0.36736 -0.35677 -0.35361 -0.34647 -0.34519 -0.33653 -0.33366 -0.31499 -0.31415 -0.29748 -0.29332 -0.25875 -0.24393 -0.21441 -0.21395 -0.16479 -0.05300 -0.01474 -0.01005 0.04320 0.06291 0.07974 0.07976 0.08361 0.10026 0.10703 0.12170 0.13049 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74105 1.22734 0.97797 1.00696 1.08764 0.83465 1.79051 1.79702 1.80836 0.21184 0.21057 0.20945 0.60137 0.68794 0.82491 0.34623 0.52797 0.89532 1.13238 0.85935 0.94149 0.91073 0.97150 1.16459 1.28190 0.19489 0.41402 0.49765 1.13251 0.85918 0.97184 0.86706 1.29214 1.04537 1.04346 0.43794 0.22492 0.39794 1.15904 0.83134 0.81762 0.74693 0.99369 0.97319 1.18827 0.19937 0.17496 0.51536 1.17439 0.81392 0.75347 0.35322 0.88373 0.90489 0.79032 -0.07146 -0.20761 0.18950 1.17418 0.81401 0.73514 0.43212 0.88869 0.86415 0.90726 -0.02000 -0.18397 0.26232 1.17441 0.81395 0.73483 0.65649 0.91857 0.76848 0.87444 0.01242 0.00718 0.31528 1.17443 0.81392 0.74629 0.63787 0.83061 0.91355 0.79967 0.03448 0.06265 0.24687 1.17418 0.81430 0.72428 0.71989 0.93574 0.86090 0.93661 0.20224 0.15512 0.24248 1.17462 0.81377 0.79818 0.24131 0.85343 0.84014 0.75236 0.05721 0.07340 0.18086 1.17418 0.81434 0.72199 0.71875 0.86771 0.93521 0.93007 0.15985 0.22979 0.20241 1.17444 0.81422 0.74958 0.59015 0.69706 0.89658 0.97975 0.01614 0.08542 0.20032 1.17422 0.81436 0.72515 0.68646 0.89647 0.89150 0.93043 0.17448 0.17239 0.22408 0.50639 0.24793 0.50635 0.24730 0.51378 0.28677 0.50746 0.25632 0.50869 0.25968 0.50747 0.25638 0.51327 0.25937 0.51273 0.25759 0.46927 0.14125 0.49305 0.19614 0.50738 0.27250 0.50909 0.26588 0.50925 0.26780 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 S O O N C C C C C C C C C H H H H H H H H H H H H H 0.212889 -0.368496 -0.272360 -0.599777 0.415627 0.126106 -0.276072 -0.260330 -0.765737 0.214729 -0.754307 -0.203648 -0.689551 0.245676 0.246352 0.199454 0.236220 0.231633 0.236153 0.227359 0.229675 0.389487 0.310809 0.220127 0.225034 0.222949 0.00000 -4.27486558e-01 1.08929201e+00 2.64735718e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0866 2.7687 0.0673 2.9750 -68.2440 -82.1101 -87.4040 -6.6643 -0.1614 0.2747 11.0087 -2.8574 -8.1513 -6.6643 -0.1614 0.2747 -63.0475 5.2842 -32.6086 -14.0513 -20.0622 -8.5487 -19.2292 -17.4895 -9.1251 -0.5536 -2928.8274 -1012.9508 -126.9177 -29.2042 -10.0901 -96.0108 -9.2586 -11.2567 -16.1798 -735.8347 -568.4553 -209.3259 -6.2393 -4.4382 -9.6363 0 -953.2420983 4.767E-9 5.183E-6 8.1847039,-2.1244154,-6.0602884,-4.9547766,-0.1200264,0.2042084 C01 [X(C9H13N1O2S1)] -0.4274866 1.089292 0.0264736 @ -0.000000461 -0.000000474 0.000004778 -0.000004852 -0.000000815 0.000001566 -0.000004694 -0.000005829 -0.000002493 -0.000000616 -0.000000552 0.000006174 -0.000000792 -0.000011548 -0.000006206 0.000000084 -0.000001274 0.000002963 0.000004204 0.000012727 -0.000005176 0.000003119 -0.000000327 0.000003434 -0.000004461 0.000008179 -0.000005390 -0.000005589 0.000012620 -0.000001410 0.000000025 0.000000413 0.000008555 0.000019452 -0.000012539 -0.000008112 -0.000001616 0.000005714 0.000009514 0.000001106 -0.000002452 -0.000004776 -0.000001718 -0.000000062 -0.000006487 0.000002015 -0.000000076 -0.000004043 0.000000502 0.000001173 0.000000838 0.000000292 0.000001358 -0.000009535 -0.000001430 -0.000001016 -0.000005222 -0.000005915 0.000002199 0.000005861 -0.000001674 -0.000005676 -0.000000112 -0.000000024 0.000000348 0.000004359 -0.000000339 0.000000359 0.000004991 0.000001702 -0.000001093 0.000002743 0.000002581 -0.000004143 0.000002399 -0.000000904 0.000002787 0.000000788 186.16679999999997 AuxInfo=1/0/N:13,9,11,12,5,7,6,8,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:26SOO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s4s6;s5;s2s3s6;s7;s2;s12;s9;s9;s9;s11;s11;s11;s12;s12;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078536 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,9,11,12,5,7,6,8,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:26SOO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s4s6;s5;s2s3s6;s7;s2;s12;s9;s9;s9;s11;s11;s11;s12;s12;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9808.inp" -scrdir="/scratch/" chk=000078536-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 000078536 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000083 0.000026 0.038056 0.011780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.039977e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.2050744787 164 376 164 53 53 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 26 26 26 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 0 186.16679999999997 AuxInfo=1/0/N:13,9,11,12,5,7,6,8,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:26SOO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s4s6;s5;s2s3s6;s7;s2;s12;s9;s9;s9;s11;s11;s11;s12;s12;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588564 0.000000 5.102387 2.335024 0.000000 2.752626 2.651682 4.349323 0.000000 2.670674 3.802999 3.043986 3.739676 0.000000 2.667750 2.406101 2.444036 2.509592 1.473380 0.000000 1.841600 4.786014 4.397777 3.925944 1.380628 2.392660 0.000000 1.801690 2.801174 3.719766 1.370283 2.408018 1.414019 2.585442 0.000000 4.143839 4.510413 2.906871 5.100420 1.513823 2.622413 2.548518 3.837165 0.000000 4.085114 1.437055 1.260082 3.089469 2.576934 1.459131 3.764705 2.537106 3.087482 0.000000 2.854979 6.273282 5.650740 5.333536 2.634948 3.869307 1.503121 4.036548 3.221805 5.180071 0.000000 6.074390 1.488503 2.709631 4.022063 5.040905 3.763966 6.154234 4.289652 5.445178 2.470810 7.611950 0.000000 6.754295 2.426692 4.208967 4.271976 6.227528 4.825095 7.185348 4.964632 6.828732 3.757576 8.681481 1.526985 0.000000 4.735257 4.450649 2.646676 5.377480 2.169538 2.931420 3.277895 4.218311 1.103951 3.058604 3.985837 5.215993 6.631160 0.000000 4.736404 4.456290 2.641012 5.380364 2.169728 2.933285 3.277660 4.220618 1.103867 3.059528 3.984841 5.220214 6.655936 1.762387 0.000000 4.482893 5.581329 3.992644 5.912357 2.174000 3.535131 2.678151 4.579680 1.102597 4.171501 2.786740 6.547257 7.922082 1.792441 1.792806 0.000000 3.106620 6.820296 6.327149 5.680027 3.348531 4.465163 2.174856 4.465075 3.975796 5.802379 1.107154 8.184649 9.185025 4.539305 4.873378 3.523285 0.000000 3.815490 6.611418 5.591831 6.073261 2.811175 4.237229 2.151833 4.720350 2.831534 5.365948 1.102804 7.836680 9.036966 3.575537 3.571618 2.072220 1.781618 0.000000 3.103202 6.823472 6.327368 5.678868 3.350834 4.466384 2.174687 4.464407 3.981096 5.803792 1.107119 8.187510 9.202082 4.878553 4.544657 3.530542 1.784791 1.781543 0.000000 6.482438 2.116302 2.677978 4.616853 5.224229 4.078889 6.401731 4.752602 5.454073 2.735335 7.811336 1.104949 2.198506 5.320802 5.009989 6.541084 8.504022 7.950884 8.311420 0.000000 6.482373 2.116378 2.604765 4.647703 5.183806 4.054826 6.373998 4.757012 5.389044 2.696264 7.778033 1.104647 2.198640 4.941995 5.244154 6.475562 8.285142 7.905901 8.472028 1.786981 0.000000 3.680483 1.896347 3.967423 1.025281 4.127297 2.709153 4.599847 2.039688 5.313199 2.761965 6.070836 3.115290 3.249091 5.463855 5.467739 6.243203 6.474626 6.701199 6.474884 3.773594 3.811824 0.000000 2.889435 3.605950 5.363446 1.015909 4.492589 3.414181 4.412260 2.093547 5.929745 4.103391 5.692492 4.899395 4.929673 6.256566 6.258846 6.655539 5.930638 6.551091 5.927812 5.511124 5.552003 1.785789 0.000000 7.836217 3.396266 4.831733 5.377113 7.151248 5.798079 8.181833 6.039947 7.609764 4.609165 9.667039 2.165702 1.105268 7.337826 7.360872 8.711835 10.189360 9.959754 10.205528 2.544486 2.543551 4.354013 6.021963 0.000000 6.627929 2.688205 4.626353 4.084153 6.349040 4.929082 7.203912 4.895511 7.064750 4.034031 8.694426 2.182263 1.104218 6.801118 7.060299 8.133915 9.072769 9.117799 9.269469 3.115057 2.549117 3.103084 4.637984 1.788294 0.000000 6.631694 2.691481 4.670688 4.052533 6.385684 4.952522 7.232179 4.894937 7.117813 4.063516 8.727955 2.184273 1.104441 7.085241 6.890324 8.189565 9.277535 9.160478 9.125893 2.550154 3.116555 3.059514 4.592203 1.787855 1.794991 0.000000 C9H13NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,9,11,12,5,7,6,8,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:26SOO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s4s6;s5;s2s3s6;s7;s2;s12;s9;s9;s9;s11;s11;s11;s12;s12;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2742149 0.4281889 0.3231423 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= 5886 NPrTT= 29231 LenC2= 5399 LenP2D= 17826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.22D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.883441619357 -952.342630833250 0.540810786107 -952.805855394172 -0.463224560922 -953.102222019939 -0.296366625768 -953.199361472338 -0.097139452398 -953.231429595350 -0.032068123012 -953.240750733765 -0.009321138415 -953.241967245583 -0.001216511818 -953.242089156754 -0.000121911171 -953.242106038003 -0.000016881249 -953.242107176842 -0.000001138840 -953.242095708615 0.000011468228 -953.242095580816 0.000000127799 -953.242095794543 -0.000000213727 -953.242095980073 -0.000000185530 -953.242096016120 -0.000000036046 -953.242096017308 -0.000000001189 -953.242096017381 -0.000000000073 -953.242096017407 -0.000000000026 -953.242096017396 0.000000000011 -953.242096017 20 9.494649393569e+02 -4.040199385275e+03 1.238287275422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 3.68D+02 1.28D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.81D+02 3.45D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 6.24D-01 9.52D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 4.25D-04 3.22D-03. 51 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 4.40D-08 2.77D-05. 9 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 5.90D-12 2.95D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 1.20D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.432 3.833 146.124 -0.367 0.059 69.986 302.226 25.549 329.224 -1.005 0.158 109.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1034.700S 2017-06-13T09:52:50.000+02:00 -88.10789 -18.79417 -18.73997 -14.02278 -10.01406 -9.98235 -9.95226 -9.92366 -9.91169 -9.90890 -9.89908 -9.89875 -9.87850 -7.70995 -5.73236 -5.72749 -5.72057 -0.98578 -0.91051 -0.86179 -0.78464 -0.70894 -0.68798 -0.68456 -0.63809 -0.58832 -0.57850 -0.54004 -0.50708 -0.50581 -0.46828 -0.44140 -0.42930 -0.41251 -0.38787 -0.38488 -0.36796 -0.36736 -0.35677 -0.35361 -0.34647 -0.34519 -0.33653 -0.33366 -0.31499 -0.31415 -0.29748 -0.29332 -0.25875 -0.24393 -0.21441 -0.21395 -0.16479 -0.05300 -0.01474 -0.01005 0.04320 0.06291 0.07974 0.07976 0.08361 0.10026 0.10703 0.12170 0.13048 0.14129 0.15811 0.16028 0.16239 0.16321 0.17871 0.18377 0.18664 0.19094 0.20268 0.21663 0.21796 0.23733 0.24366 0.24763 0.26452 0.26839 0.26990 0.28429 0.29857 0.30218 0.30697 0.31881 0.32137 0.32349 0.35172 0.36700 0.37439 0.37695 0.38560 0.39337 0.41621 0.42453 0.44810 0.45703 0.46914 0.47510 0.48039 0.51664 0.51852 0.52571 0.53186 0.54414 0.56689 0.58735 0.58995 0.63366 0.70128 0.71400 0.73609 0.74144 0.78811 0.81975 0.83468 0.83984 0.86684 0.89880 0.92209 0.92640 0.94358 0.95387 1.00921 1.03473 1.04132 1.04868 1.06160 1.06342 1.08153 1.10662 1.12339 1.13005 1.13532 1.18218 1.20543 1.23313 1.24014 1.28242 1.32408 1.36297 1.45899 1.71292 1.75978 5.10031 5.12900 5.26911 7.48017 22.32152 22.49712 22.53743 22.60297 22.61183 22.62916 22.64807 22.69981 22.78742 31.48822 41.53105 41.57446 191.74798 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 S O O N C C C C C C C C C H H H H H H H H H H H H H 0.212817 -0.368506 -0.272358 -0.599775 0.415693 0.126192 -0.276084 -0.260343 -0.765728 0.214684 -0.754275 -0.203630 -0.689582 0.245662 0.246337 0.199439 0.236214 0.231621 0.236150 0.227353 0.229673 0.389508 0.310809 0.220137 0.225038 0.222953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.212817 -0.368506 -0.272358 0.100543 0.415693 0.126192 -0.276084 -0.260343 -0.074290 0.214684 -0.050290 0.253395 -0.021454 0.00000 3.93042987e-01 -1.10243983e+00 5.24222149e-03 1.81431738e+02 3.83348423e+00 1.46123822e+02 -3.66806976e-01 5.92288825e-02 6.99859598e+01 -12.1082 -7.5502 0.0016 0.0017 0.0024 2.7553 24.9307 71.0430 76.7040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6092 71.0217 76.6752 81.4233 106.2661 133.4181 142.9099 152.3822 229.3877 234.9059 262.6598 293.9756 304.2255 321.8062 335.5284 355.1102 365.6166 392.3136 465.9554 483.5314 531.9902 541.4204 608.5797 651.1746 665.5558 713.7196 737.9629 798.6287 801.4484 829.5354 909.2490 989.5042 1033.0232 1037.5666 1044.9701 1077.2570 1102.3667 1109.7272 1138.5778 1139.4908 1201.9604 1245.8134 1323.1562 1347.2427 1394.8147 1395.3247 1407.6775 1411.2097 1456.5365 1461.2166 1461.5804 1467.1041 1474.1522 1476.9893 1489.4407 1531.0874 1598.4905 1615.8104 1622.5743 2968.1061 2989.1404 2996.5527 3011.4408 3037.1532 3066.1453 3078.0159 3086.8371 3088.2224 3098.8237 3099.6125 3438.6278 3663.5457 2.6245 2.3304 4.7118 1.1619 3.7491 2.9383 3.3897 1.0854 3.7957 2.5908 1.4417 3.8565 3.5430 4.7897 3.0967 1.2333 6.8298 3.7827 5.9137 7.0658 3.5255 5.7211 6.1572 1.2332 4.0990 6.0350 7.6903 1.2532 2.7652 3.2041 2.5619 2.0975 1.3926 3.2282 1.4673 2.1923 2.1669 2.1925 1.5557 2.9203 3.2261 1.1330 4.2764 1.5806 1.2898 1.2648 2.4802 1.5246 1.0437 1.0446 1.0772 1.0414 1.0859 1.0551 1.0759 2.3102 1.7751 8.3245 7.4350 1.0378 1.0355 1.0363 1.0582 1.0985 1.1055 1.0973 1.0984 1.0961 1.1035 1.0988 1.0523 1.0969 0.0009 0.0069 0.0163 0.0045 0.0249 0.0308 0.0408 0.0148 0.1177 0.0842 0.0586 0.1964 0.1932 0.2922 0.2054 0.0916 0.5379 0.3430 0.7565 0.9733 0.5879 0.9881 1.3436 0.3081 1.0698 1.8113 2.4675 0.4709 1.0465 1.2990 1.2479 1.2100 0.8756 2.0476 0.9440 1.4989 1.5515 1.5908 1.1883 2.2341 2.7460 1.0361 4.4112 1.6903 1.4785 1.4508 2.8957 1.7889 1.3046 1.3141 1.3558 1.3207 1.3904 1.3562 1.4063 3.1908 2.6723 12.8053 11.5330 5.3867 5.4514 5.4823 5.6541 5.9701 6.1234 6.1250 6.1664 6.1591 6.2436 6.2202 7.3307 8.6742 0.1687 2.8048 0.9890 0.1251 0.7620 0.0599 9.3578 0.0044 4.3567 6.8783 0.0940 5.3316 4.8376 0.5623 9.2176 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