Gaussian 09 GINC-KIMIK2031 CBGUSER 000299281 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,15,16,11,12,13,14,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15699.inp" -scrdir="/scratch/" chk=000299281.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299281 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 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 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 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 19 19 19 20 20 20 17 19 18 20 17 18 6 7 9 8 10 8 11 12 13 17 14 18 15 21 16 22 15 23 16 24 25 26 27 28 29 30 31 32 1.3751 1.4554 1.3823 1.4522 1.2071 1.208 1.4845 1.4671 1.3592 1.4682 1.3611 1.4815 1.357 1.3566 1.4382 1.4869 1.4401 1.4818 1.4353 1.0861 1.4354 1.0863 1.378 1.0924 1.377 1.0933 1.0908 1.0905 1.0933 1.095 1.0988 1.0952 1.0939 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 6 6 7 5 5 8 5 5 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 2 2 4 1 1 1 27 27 28 2 2 2 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 9 9 8 10 10 8 11 11 7 12 12 13 17 17 14 18 18 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 3 9 9 4 10 10 27 28 29 28 29 29 30 31 32 31 32 32 116.3724 116.5127 89.9851 148.6671 121.3473 89.8947 148.7844 121.3209 90.0534 122.3849 147.5617 90.0621 122.4826 147.4553 116.4229 124.5406 119.0267 116.194 123.6672 120.1332 115.821 123.7872 120.3918 115.8244 123.7655 120.41 121.7417 117.6998 120.557 121.9861 117.3151 120.6976 122.2777 117.8061 119.916 122.1842 117.8239 119.9918 122.7745 108.8773 128.3004 121.3106 108.9324 129.7392 102.9065 110.7682 107.2381 112.116 112.3778 111.0407 102.6087 108.8333 110.3141 111.8673 112.0119 110.8737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 19 19 17 17 17 20 20 18 18 18 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 2 2 2 2 2 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 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 19 19 19 18 18 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 3 9 27 28 29 4 10 30 31 32 8 10 8 10 8 11 8 11 13 17 13 17 7 12 7 12 14 18 14 18 6 12 6 12 15 21 15 21 16 22 16 22 15 23 15 23 1 3 1 3 16 24 16 24 2 4 2 4 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 -9.6901 172.6329 160.7725 40.7737 -80.5388 1.0341 179.6429 -168.4533 72.891 -48.9589 -0.5166 179.4036 179.7491 -0.3307 0.512 -179.479 -179.6498 0.3592 178.9243 0.0801 -0.7646 -179.6088 0.5116 -179.4887 -179.44 0.5597 179.0612 -1.8056 -1.0322 178.101 -0.5177 179.4829 179.4681 -0.5313 0.1686 -179.9336 -179.8146 0.0832 0.1408 -179.9175 -179.8599 0.0818 0.6931 -178.8548 179.6042 0.0564 -54.8192 127.6698 126.3646 -51.1464 0.8868 -178.7192 -178.2791 2.1149 146.4977 -35.0479 -34.4016 144.0528 -0.2441 179.6003 179.8544 -0.3012 -0.2945 179.6125 179.7617 -0.3314 -0.1892 179.9696 179.3458 -0.4954 -0.2228 179.8722 179.37 -0.5349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9389 LenP2D= 30787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00635 0.00924 0.00983 0.01476 0.01589 0.01696 0.01733 0.01808 0.01816 0.01842 0.01902 0.01929 0.01977 0.02001 0.02034 0.02044 0.02187 0.02262 0.02277 0.02332 0.02914 0.04598 0.05877 0.06634 0.10147 0.10267 0.10551 0.10708 0.14682 0.15876 0.15978 0.15995 0.15998 0.16001 0.16006 0.16012 0.16017 0.16050 0.16112 0.16568 0.22090 0.22156 0.22916 0.23502 0.23911 0.24791 0.24864 0.24953 0.24977 0.24994 0.24999 0.25496 0.25908 0.28633 0.30463 0.31222 0.32728 0.33785 0.34010 0.34196 0.34215 0.34264 0.34364 0.34426 0.34464 0.34502 0.34535 0.34728 0.34763 0.35058 0.35259 0.35617 0.37604 0.37983 0.38251 0.38599 0.39511 0.40367 0.46157 0.47928 0.48819 0.49117 0.51007 0.51900 0.52640 0.53490 0.79413 0.93290 1.02433 RFO step: Lambda=-1.14476519D-07. 1 2 3 0.00141670 0.00000146 0.00000000 0.00000131 0.00000012 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.62836 2.80141 2.65287 2.79667 2.37205 2.36982 2.87722 2.73191 2.63730 2.73193 2.64324 2.86839 2.62363 2.62316 2.72250 2.81943 2.72829 2.81176 2.71581 2.06724 2.71631 2.06730 2.65574 2.06913 2.65351 2.06599 2.06990 2.06997 2.07751 2.08372 2.08226 2.07675 2.08520 2.08474 2.01863 2.01267 1.56863 2.59484 2.11963 1.56889 2.59457 2.11909 1.57213 2.14617 2.56454 1.57186 2.14687 2.56442 2.02161 2.20046 2.06094 2.01968 2.15079 2.11030 2.01860 2.15317 2.11139 2.01916 2.15208 2.11192 2.13232 2.05330 2.09754 2.13251 2.05662 2.09396 2.12593 2.08096 2.07626 2.12685 2.08037 2.07580 2.16070 1.93954 2.18080 2.13559 1.94395 2.20313 1.83217 1.92708 1.89558 1.94481 1.93893 1.92291 1.82974 1.92377 1.92775 1.93656 1.94202 1.90341 -0.13267 3.07632 2.86766 0.76969 -1.34049 -0.01164 3.09716 -3.09447 1.10366 -1.00088 -0.04190 3.05385 3.11673 -0.07070 0.03991 -3.08058 -3.11207 0.05063 3.04916 -0.11293 -0.07246 3.04863 0.03991 -3.10864 -3.07375 0.06089 3.12289 -0.09284 -0.07242 2.99504 -0.04203 3.11025 3.06710 -0.06381 0.00021 3.13568 -3.10268 0.03278 -0.00869 3.13884 3.12017 -0.01549 0.04958 -3.10024 -3.07324 0.06013 -0.64804 2.56189 2.47264 -0.60062 0.03867 -3.11792 -3.03065 0.09595 2.85329 -0.32264 -0.36616 2.74109 -0.02368 3.12815 3.12389 -0.00747 -0.02586 3.13470 3.10994 -0.01269 -0.00152 3.12986 -3.13469 -0.00330 0.01084 3.13352 -3.11544 0.00724 -0.00002 0.00002 -0.00005 0.00000 -0.00005 -0.00002 0.00004 0.00003 0.00005 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00006 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00004 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00004 -0.00001 0.00010 -0.00010 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00003 0.00010 0.00001 0.00008 -0.00002 0.00001 0.00006 0.00001 0.00007 0.00000 0.00005 0.00010 0.00003 0.00005 -0.00005 -0.00004 -0.00003 -0.00010 -0.00006 -0.00003 -0.00006 -0.00002 0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00014 0.00020 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00007 0.00010 0.00001 0.00004 -0.00006 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00010 -0.00011 0.00001 0.00009 -0.00010 0.00003 0.00004 -0.00007 -0.00001 0.00005 -0.00004 -0.00009 0.00007 0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00003 -0.00003 0.00006 -0.00006 0.00004 0.00001 -0.00001 0.00019 0.00035 -0.00030 -0.00026 -0.00027 0.00009 0.00009 -0.00118 -0.00125 -0.00123 0.00012 0.00011 0.00019 0.00017 -0.00012 -0.00005 -0.00016 -0.00009 0.00011 -0.00017 0.00019 -0.00009 -0.00012 -0.00017 -0.00011 -0.00016 0.00012 -0.00013 0.00010 -0.00015 0.00012 0.00021 0.00002 0.00010 -0.00001 -0.00007 0.00011 0.00006 0.00013 -0.00004 0.00003 -0.00014 -0.00019 -0.00017 0.00007 0.00009 0.00002 0.00018 -0.00027 -0.00010 -0.00003 -0.00001 0.00021 0.00023 0.00031 0.00031 0.00005 0.00005 0.00001 0.00003 0.00007 0.00009 -0.00005 -0.00010 0.00011 0.00006 0.00009 0.00007 0.00007 0.00005 0.00000 0.00005 -0.00002 0.00003 0.00001 0.00006 -0.00011 -0.00001 -0.00006 0.00000 0.00006 -0.00002 0.00004 -0.00004 0.00000 -0.00009 0.00001 -0.00002 -0.00005 0.00012 -0.00002 0.00003 -0.00007 0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00003 -0.00022 -0.00017 -0.00003 0.00010 -0.00007 -0.00002 0.00007 -0.00004 0.00002 0.00009 -0.00010 0.00003 0.00006 -0.00009 0.00000 0.00020 -0.00020 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00001 -0.00005 0.00006 0.00006 0.00006 -0.00012 0.00002 -0.00002 0.00000 -0.00003 0.00006 -0.00002 -0.00002 0.00004 -0.00001 0.00006 0.00003 -0.00005 0.00007 -0.00001 -0.00006 0.00002 -0.00006 -0.00010 0.00009 0.00008 -0.00003 -0.00003 0.00002 -0.00004 0.00008 -0.00006 0.00003 0.00120 0.00068 -0.00110 -0.00119 -0.00105 0.00002 0.00009 -0.00244 -0.00253 -0.00255 0.00003 0.00046 0.00004 0.00046 -0.00003 -0.00035 -0.00003 -0.00035 0.00031 0.00064 0.00032 0.00065 -0.00003 -0.00005 -0.00029 -0.00032 -0.00009 0.00009 0.00040 0.00059 0.00003 0.00007 0.00053 0.00056 0.00011 0.00018 -0.00048 -0.00042 0.00000 0.00012 -0.00004 0.00008 -0.00008 0.00002 -0.00038 -0.00029 -0.00073 -0.00126 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-0.00140 -0.00145 -0.00132 0.00012 0.00018 -0.00363 -0.00377 -0.00378 0.00016 0.00057 0.00023 0.00064 -0.00015 -0.00040 -0.00019 -0.00045 0.00042 0.00047 0.00050 0.00056 -0.00015 -0.00023 -0.00040 -0.00048 0.00002 -0.00004 0.00050 0.00044 0.00016 0.00027 0.00055 0.00067 0.00010 0.00011 -0.00037 -0.00036 0.00013 0.00008 -0.00001 -0.00006 -0.00026 -0.00014 -0.00031 -0.00020 -0.00072 -0.00108 -0.00066 -0.00102 -0.00023 -0.00014 -0.00017 -0.00008 0.00029 0.00036 0.00023 0.00030 0.00014 0.00006 0.00013 0.00005 0.00015 0.00004 0.00020 0.00008 -0.00006 0.00002 -0.00019 -0.00010 -0.00010 0.00002 -0.00019 -0.00008 2.62841 2.80158 2.65277 2.79674 2.37198 2.36983 2.87734 2.73191 2.63741 2.73189 2.64329 2.86839 2.62367 2.62319 2.72240 2.81951 2.72824 2.81169 2.71569 2.06724 2.71622 2.06730 2.65581 2.06912 2.65356 2.06599 2.06990 2.06997 2.07750 2.08371 2.08224 2.07674 2.08517 2.08474 2.01856 2.01269 1.56859 2.59491 2.11959 1.56889 2.59463 2.11903 1.57216 2.14623 2.56446 1.57188 2.14692 2.56435 2.02158 2.20060 2.06084 2.01971 2.15082 2.11024 2.01858 2.15313 2.11145 2.01917 2.15201 2.11199 2.13239 2.05346 2.09731 2.13253 2.05670 2.09386 2.12592 2.08105 2.07617 2.12683 2.08046 2.07575 2.16066 1.93964 2.18076 2.13561 1.94398 2.20307 1.83218 1.92701 1.89544 1.94488 1.93906 1.92291 1.82968 1.92385 1.92765 1.93668 1.94197 1.90342 -0.13128 3.07735 2.86626 0.76824 -1.34181 -0.01153 3.09734 -3.09810 1.09988 -1.00466 -0.04174 3.05442 3.11696 -0.07006 0.03975 -3.08098 -3.11226 0.05018 3.04958 -0.11246 -0.07196 3.04919 0.03975 -3.10886 -3.07416 0.06041 3.12292 -0.09287 -0.07192 2.99548 -0.04187 3.11052 3.06765 -0.06314 0.00031 3.13579 -3.10305 0.03242 -0.00856 3.13893 3.12015 -0.01554 0.04932 -3.10038 -3.07355 0.05993 -0.64875 2.56081 2.47198 -0.60164 0.03844 -3.11806 -3.03082 0.09587 2.85358 -0.32228 -0.36593 2.74139 -0.02353 3.12821 3.12402 -0.00742 -0.02570 3.13473 3.11014 -0.01261 -0.00159 3.12988 -3.13487 -0.00340 0.01074 3.13354 -3.11564 0.00716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.007644 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.326266e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 19 19 19 20 20 20 17 19 18 20 17 18 6 7 9 8 10 8 11 12 13 17 14 18 15 21 16 22 15 23 16 24 25 26 27 28 29 30 31 32 1.3909 1.4824 1.4038 1.4799 1.2552 1.2541 1.5226 1.4457 1.3956 1.4457 1.3987 1.5179 1.3884 1.3881 1.4407 1.492 1.4437 1.4879 1.4371 1.0939 1.4374 1.094 1.4054 1.0949 1.4042 1.0933 1.0953 1.0954 1.0994 1.1027 1.1019 1.099 1.1034 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 18 6 6 7 5 5 8 5 5 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 2 2 4 1 1 1 27 27 28 2 2 2 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 9 9 8 10 10 8 11 11 7 12 12 13 17 17 14 18 18 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 3 9 9 4 10 10 27 28 29 28 29 29 30 31 32 31 32 32 115.6592 115.3175 89.8761 148.6732 121.4456 89.8906 148.6579 121.4148 90.0762 122.9667 146.9375 90.061 123.0064 146.9304 115.8299 126.077 118.0831 115.7192 123.2311 120.9114 115.6575 123.3677 120.9739 115.6896 123.3053 121.0042 122.1727 117.6454 120.1802 122.1835 117.8356 119.9753 121.8066 119.23 118.9609 121.8598 119.1966 118.9348 123.7988 111.1277 124.9504 122.3601 111.3801 126.2298 104.9756 110.4138 108.6085 111.4293 111.0923 110.1749 104.8365 110.2237 110.4521 110.9566 111.2696 109.0571 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 19 19 17 17 17 20 20 18 18 18 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 1 1 1 1 1 2 2 2 2 2 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 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 17 17 19 19 19 18 18 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 3 9 27 28 29 4 10 30 31 32 8 10 8 10 8 11 8 11 13 17 13 17 7 12 7 12 14 18 14 18 6 12 6 12 15 21 15 21 16 22 16 22 15 23 15 23 1 3 1 3 16 24 16 24 2 4 2 4 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 -7.6015 176.2601 164.3048 44.0999 -76.8045 -0.6671 177.4541 -177.3001 63.2349 -57.3463 -2.4007 174.9728 178.5756 -4.0509 2.2864 -176.5042 -178.3085 2.9009 174.704 -6.4705 -4.1516 174.6738 2.2864 -178.1118 -176.1132 3.4886 178.9287 -5.3191 -4.1493 171.603 -2.4081 178.204 175.7318 -3.6561 0.0123 179.6611 -177.7705 1.8783 -0.4978 179.8425 178.7724 -0.8873 2.8406 -177.6308 -176.0835 3.4452 -37.1297 146.7854 141.672 -34.4129 2.2156 -178.6435 -173.6433 5.4976 163.4813 -18.4862 -20.9795 157.053 -1.3567 179.2298 178.9855 -0.4281 -1.4815 179.6048 178.1867 -0.727 -0.0873 179.3278 -179.6043 -0.1892 0.6212 179.5376 -178.5017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,16,11,12,13,14,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.346505 0.000000 2.268274 5.857612 0.000000 3.039937 2.259590 3.861858 0.000000 2.927664 4.666553 3.532899 3.632187 0.000000 3.509772 3.559706 4.496817 3.078107 1.484535 0.000000 4.312618 5.620892 4.811343 4.904367 1.467124 2.086904 0.000000 4.723924 4.742936 5.558658 4.512752 2.086000 1.468184 1.481515 0.000000 2.329124 5.364592 2.427465 3.933414 1.359245 2.738343 2.464720 3.422757 0.000000 3.881610 2.331451 5.076078 2.437932 2.740908 1.361103 3.425308 2.466935 3.809597 0.000000 5.030492 6.936137 5.201330 6.074513 2.475148 3.425003 1.356954 2.725722 2.901075 4.775041 0.000000 5.896031 4.995764 6.841034 5.247563 3.424155 2.476964 2.724675 1.356629 4.772382 2.904375 3.770350 0.000000 3.482779 6.774215 3.096082 5.353498 2.378185 3.862378 2.762741 4.108031 1.438199 5.083912 2.463958 5.440258 0.000000 5.275862 2.759180 6.499331 3.626251 3.862530 2.378429 4.106524 2.760342 5.082611 1.440099 5.439213 2.462087 6.239308 0.000000 4.642123 7.416911 4.430886 6.228811 2.768401 4.109816 2.365977 3.847431 2.460171 5.452951 1.435253 5.048022 1.377974 6.375884 0.000000 6.095539 4.108112 7.223524 4.835080 4.110640 2.770891 3.847313 2.365842 5.451990 2.463905 5.048618 1.435361 6.377554 1.376989 6.213066 0.000000 1.375119 5.115425 1.207073 3.388647 2.519955 3.499740 3.864389 4.563292 1.486880 4.166773 4.386665 5.851796 2.520800 5.584452 3.798888 6.258043 0.000000 3.453588 1.382348 4.685825 1.208000 3.483311 2.506860 4.549119 3.855277 4.146101 1.481761 5.836000 4.385264 5.562920 2.532187 6.237780 3.806070 3.956814 0.000000 1.455355 4.450183 2.697593 3.142317 4.287280 4.650880 5.713775 5.989085 3.685301 4.685271 6.468400 7.074107 4.786743 6.045665 6.025776 7.060619 2.405611 3.810772 0.000000 4.764801 1.452207 6.187056 2.671876 5.757971 4.835599 6.868718 6.116964 6.216951 3.688194 8.142177 6.438956 7.649158 4.178086 8.460299 5.538358 5.640917 2.410816 4.403605 0.000000 6.091699 7.745226 6.265935 7.032439 3.482927 4.220566 2.158692 3.213089 3.986778 5.520551 1.086055 3.947615 3.437917 5.969993 2.194688 5.343575 5.471767 6.704496 7.535848 9.016599 0.000000 6.831597 6.043649 7.698836 6.322910 4.218802 3.484606 3.211013 2.158383 5.516904 3.990331 3.946439 1.086292 5.970363 3.436653 5.342090 2.195177 6.718070 5.470769 8.067223 7.492123 3.819082 0.000000 3.725510 7.475494 2.910974 5.897165 3.358330 4.831882 3.855084 5.187216 2.173125 5.975251 3.453894 6.526009 1.092432 7.206235 2.150079 7.426597 2.688154 6.269172 4.837416 8.207291 4.337751 7.061782 0.000000 5.853396 2.438005 7.143696 3.816441 4.831342 3.357399 5.186038 3.853556 5.972946 2.171201 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5.763008 7.997782 8.936440 4.749479 7.592418 7.016978 9.138021 1.819412 0.000000 2.110515 4.316455 2.995970 2.632355 4.630572 4.828160 6.074372 6.222714 4.127841 4.677569 6.956437 7.279509 5.335545 6.018055 6.597168 7.149878 2.828474 3.614244 1.101884 4.089007 8.033722 8.313372 5.429850 6.295864 7.493332 8.125681 1.815117 1.807783 0.000000 5.919041 2.056906 7.596768 3.788837 6.825846 5.744360 7.832329 6.912710 7.391175 4.444037 9.179153 7.065712 8.827655 4.631363 9.600228 5.992857 6.899915 3.318073 5.684842 1.098971 9.997319 8.094284 9.424968 3.927417 10.685181 6.397178 5.382755 6.709069 5.085840 0.000000 4.398592 2.129980 6.038741 2.740302 5.904068 5.156058 7.118618 6.509634 6.181305 4.126248 8.374162 7.005721 7.610682 4.844321 8.558869 6.230997 5.439724 2.749370 3.942683 1.103442 9.305864 8.090100 8.071147 4.516885 9.611447 6.893060 3.667984 4.931019 3.337454 1.814595 0.000000 5.215459 2.132657 6.444281 2.671798 6.085117 5.209232 7.196551 6.487053 6.491031 4.076734 8.466841 6.872830 7.887223 4.638691 8.741272 6.017376 5.924598 2.709839 4.985683 1.103197 9.346107 7.935325 8.405833 4.212873 9.793657 6.610211 5.038058 5.936650 4.153181 1.817795 1.797098 0.000000 0.4189268 0.3344400 0.1934649 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9335 LenP2D= 30472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.253120627120 -916.345231906731 -0.092111279611 -916.415311551930 -0.070079645199 -916.000036661223 0.415274890707 -916.535587466036 -0.535550804813 -916.566599095498 -0.031011629462 -916.568799543025 -0.002200447527 -916.568954146600 -0.000154603576 -916.568986399894 -0.000032253294 -916.568992108226 -0.000005708332 -916.569023684278 -0.000031576052 -916.569023879218 -0.000000194940 -916.569023956677 -0.000000077459 -916.569024103474 -0.000000146797 -916.569024132724 -0.000000029250 -916.569024133542 -0.000000000818 -916.569024133668 -0.000000000126 -916.569024133678 -0.000000000010 -916.569024134 18 9.134461480324e+02 -5.106122315194e+03 1.793420441419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.67733478e-01 -8.73350522e-01 -8.19885171e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005556146 -0.013104936 -0.011838399 -0.006360845 -0.015772378 -0.009452021 0.020660993 0.045190474 0.048821837 0.026901426 0.054229730 0.036779740 0.007299797 -0.024159490 -0.003548012 0.017156077 -0.019664112 0.000387082 -0.014618730 0.018551490 0.001684464 -0.006760795 0.022641943 0.001950952 0.013396494 0.019987826 0.003444328 -0.017314314 0.004267874 0.002798316 0.020022225 -0.003633081 -0.000775019 -0.008060209 -0.018667371 -0.001300161 -0.004891055 0.016346382 0.004119799 -0.013529043 0.011989736 0.000245064 0.012864304 -0.014278822 -0.001630960 0.004423732 -0.017522461 -0.001544298 -0.010348232 -0.039714557 -0.036652114 -0.015878590 -0.047719545 -0.027839568 -0.005557006 0.002929289 -0.003168585 -0.006742814 -0.002266502 -0.001524136 0.002751878 -0.004852803 -0.000416287 0.002512840 -0.004827080 -0.000479831 0.001724105 0.001061543 0.000214617 -0.000074811 -0.001147068 -0.000114057 0.003342605 0.001592595 -0.000289210 -0.003383492 -0.001914145 0.000252144 -0.004915014 0.005239385 -0.002516028 0.001186078 0.004916128 0.001109379 -0.002702603 0.003666022 0.000752307 -0.004882885 0.005042839 -0.000886684 -0.000804016 0.007326301 -0.002219244 -0.001861955 0.004264796 0.003634586 0.054229730 0.015447352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.588325007503 -916.588342423607 -0.000017416104 -916.588342295938 0.000000127669 -916.588342454521 -0.000000158583 -916.588342460741 -0.000000006220 -916.588342463860 -0.000000003119 -916.588342464108 -0.000000000248 -916.588342464077 0.000000000032 -916.588342464 8 9.122699321077e+02 -5.061781267236e+03 1.772108875525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811197 -18.799996 -18.763266 -18.753111 -10.033692 -10.024257 -9.955362 -9.942125 -9.939737 -9.939325 -9.938983 -9.935514 -9.934693 -9.933177 -9.926258 -9.924516 -9.923473 -9.922073 -9.922061 -9.920166 -1.010731 -1.000579 -0.932711 -0.922769 -0.842061 -0.784323 -0.744643 -0.716586 -0.707570 -0.661681 -0.654871 -0.647349 -0.608038 -0.572447 -0.563423 -0.533656 -0.529983 -0.493632 -0.482423 -0.454587 -0.446697 -0.440003 -0.430725 -0.427227 -0.420658 -0.415781 -0.406711 -0.396982 -0.386273 -0.381817 -0.379372 -0.373055 -0.366454 -0.358617 -0.350267 -0.342808 -0.322755 -0.317836 -0.315824 -0.311821 -0.304810 -0.294833 -0.271942 -0.261392 -0.260218 -0.248653 -0.239969 -0.229925 -0.220079 -0.195437 -0.104192 -0.088756 -0.063587 -0.018551 -0.014753 0.016752 0.038385 0.052755 0.069725 0.076489 0.078488 0.098428 0.108077 0.110689 0.114703 0.126597 0.143168 0.148259 0.152391 0.157545 0.158955 0.166594 0.168448 0.170199 0.175744 0.181295 0.187838 0.192757 0.199706 0.214894 0.220273 0.227381 0.228290 0.237131 0.244028 0.249954 0.252373 0.256955 0.265158 0.268012 0.274404 0.285551 0.289060 0.293633 0.298029 0.308923 0.316536 0.321651 0.325810 0.334544 0.341039 0.345551 0.351359 0.356323 0.365321 0.370961 0.376134 0.382318 0.387054 0.392637 0.403690 0.411169 0.422949 0.429016 0.434134 0.438739 0.452678 0.462109 0.471015 0.481914 0.506914 0.514804 0.523525 0.534303 0.535833 0.543432 0.562674 0.591545 0.595087 0.601849 0.608716 0.618369 0.636188 0.643476 0.663365 0.681806 0.689015 0.713591 0.725275 0.739856 0.754520 0.766707 0.787765 0.796304 0.808975 0.811565 0.837295 0.851065 0.866718 0.873782 0.898830 0.907599 0.923405 0.940864 0.948065 0.959730 0.970277 0.977413 0.984573 1.006566 1.031012 1.038977 1.048696 1.068942 1.077499 1.079656 1.111713 1.124666 1.141176 1.154551 1.159818 1.188193 1.214915 1.235695 1.241492 1.254946 1.265473 1.307374 1.435657 1.448909 1.645150 1.692189 1.719417 1.778957 22.237771 22.459597 22.487720 22.503037 22.516605 22.521299 22.526460 22.582418 22.594707 22.619226 22.638190 22.693778 22.707978 22.730684 22.777265 22.820740 41.497531 41.510981 41.553999 41.576609 29.116032 29.115922 29.116588 29.117117 15.955502 15.955474 15.958474 15.952061 15.953233 15.958245 15.951991 15.952985 15.952485 15.952248 15.954980 15.955030 15.955963 15.955881 15.955145 15.954948 2.485138 2.491437 2.820350 2.821190 1.495888 1.513334 1.551733 1.640406 1.667556 1.671501 1.672661 1.676237 1.575923 1.557607 1.636304 1.601460 1.538134 1.750619 1.532317 1.510653 1.450158 1.370963 1.219577 1.344377 1.534042 1.431905 1.841136 1.917815 1.200482 1.616640 1.407288 1.476594 1.428077 1.325357 1.357265 1.489516 1.443081 1.362384 1.631478 1.689074 1.938881 2.156839 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13242 0.85926 0.95386 0.89464 1.10767 1.12555 1.17754 0.29013 0.33421 0.38291 1.13241 0.85928 0.95090 0.89711 1.02011 1.14797 1.24510 0.20820 0.36414 0.45907 1.13254 0.85915 0.97531 0.86463 1.15584 1.13603 1.08170 0.40435 0.28473 0.35520 1.13252 0.85914 0.97364 0.87063 1.25367 1.09839 1.02411 0.41981 0.26433 0.34809 1.17442 0.81360 0.75549 0.51663 0.87553 0.93187 0.76294 0.01194 -0.07260 0.19701 1.17443 0.81358 0.75673 0.52023 0.92197 0.88990 0.75303 -0.11321 0.05855 0.19365 1.17441 0.81374 0.75876 0.44422 0.92578 0.88447 0.76970 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1.17437 0.81432 0.75156 0.67058 0.86573 0.79216 0.97115 0.16225 0.10417 0.19691 0.51438 0.22458 0.51428 0.22413 0.51120 0.22587 0.51160 0.22109 0.51480 0.25308 0.51494 0.25447 0.51389 0.26199 0.50850 0.24632 0.50862 0.23188 0.51306 0.25202 0.51026 0.25296 0.50931 0.24634 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.258183 -0.284284 -0.249476 -0.244329 0.033187 0.031141 0.168076 0.161963 0.203809 0.174881 -0.416814 -0.416824 -0.381356 -0.350899 -0.210733 -0.210005 0.148255 0.155825 -0.511462 -0.503205 0.261044 0.261592 0.262928 0.267316 0.232120 0.230582 0.224129 0.245177 0.259504 0.234916 0.236778 0.244348 0.00000 -7.91519225e-01 -9.80601063e-01 -6.18387777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0118 -2.4924 -1.5718 3.5679 -90.9732 -104.0395 -120.1450 -12.6501 -0.7306 -6.9767 14.0793 1.0131 -15.0924 -12.6501 -0.7306 -6.9767 -27.4928 -75.2045 23.1746 -39.6589 -3.6690 12.6482 -9.9841 -1.5135 -28.6470 -4.0717 -3205.3965 -2859.2853 -257.0267 -169.5615 -49.6035 -126.0404 -81.1175 -62.1142 -7.7556 -1076.1239 -729.9057 -582.4621 -10.3367 -24.8867 -17.2373 0 -916.5883425 9.809E-9 2.34E-5 10.4676298,0.7532142,-11.220844,-9.4050471,-0.5431933,-5.1870317 C01 [X(C16H12O4)] -0.7915192 -0.9806011 -0.6183878 @ -0.000009545 -0.000040744 0.000034889 0.000040766 -0.000024748 0.000024301 -0.000034096 -0.000047611 -0.000000157 0.000009161 -0.000019884 -0.000005951 -0.000020150 0.000002566 0.000026977 0.000000481 0.000019436 0.000006700 -0.000032355 -0.000023431 0.000052113 0.000028802 0.000009517 -0.000019483 -0.000006769 -0.000051519 -0.000007055 0.000004867 -0.000011976 -0.000011462 0.000002803 -0.000003620 -0.000014354 0.000006368 0.000001362 -0.000015726 -0.000013003 0.000016813 -0.000023098 -0.000002854 -0.000015505 -0.000001156 0.000017532 -0.000015941 0.000000759 -0.000015475 -0.000004701 0.000000051 0.000053064 0.000129526 -0.000012094 -0.000069237 0.000035632 -0.000023395 0.000000230 0.000035154 -0.000022010 0.000006646 0.000013886 -0.000017807 -0.000004501 -0.000011494 0.000003917 0.000007912 -0.000003129 0.000003273 0.000006341 -0.000005423 0.000008720 -0.000001510 0.000003431 -0.000004593 0.000000097 0.000001878 0.000005126 -0.000006698 0.000002905 -0.000005805 0.000010110 -0.000002002 0.000003225 0.000016394 0.000003260 0.000013383 0.000003809 0.000000044 0.000003583 0.000002618 0.000003293 -0.000005649 0.000006061 0.000007068 -0.000000226 -0.000007870 -0.000004043 0.000003007 256.16879999999986 AuxInfo=1/0/N:19,20,15,16,11,12,13,14,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000299281 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,15,16,11,12,13,14,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8242.inp" -scrdir="/scratch/" chk=000299281-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 000299281 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 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 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| 0.000150 0.000025 0.029348 0.005672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.244745e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.8141384846 224 528 224 70 70 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 32 32 32 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,16,11,12,13,14,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.499338 0.000000 2.335063 6.247135 0.000000 2.859707 2.329802 4.070501 0.000000 2.923541 4.856507 3.670300 3.527653 0.000000 3.467182 3.696279 4.743582 3.020108 1.522561 0.000000 4.304088 5.790365 4.894143 4.784405 1.445666 2.097290 0.000000 4.675552 4.861313 5.744373 4.435087 2.097561 1.445676 1.517884 0.000000 2.378337 5.582630 2.438717 3.819711 1.395601 2.810003 2.478455 3.473962 0.000000 3.833349 2.389066 5.394729 2.447892 2.812914 1.398744 3.475766 2.480818 3.909678 0.000000 5.101932 7.149199 5.222330 5.964767 2.490354 3.470733 1.388368 2.786365 2.929936 4.857156 0.000000 5.863566 5.104511 7.086544 5.244460 3.471509 2.490610 2.786072 1.388114 4.856894 2.931923 3.844997 0.000000 3.608752 6.996636 2.977295 5.218102 2.403194 3.924387 2.779731 4.162965 1.440685 5.175936 2.483826 5.522245 0.000000 5.216443 2.781093 6.824634 3.700117 3.929241 2.406992 4.164794 2.781124 5.180186 1.443750 5.522773 2.483673 6.330149 0.000000 4.775859 7.651365 4.370999 6.108728 2.798516 4.172536 2.391825 3.909491 2.491341 5.549386 1.437143 5.127598 1.405358 6.469377 0.000000 6.052660 4.182475 7.529868 4.900415 4.175089 2.799981 3.910067 2.392258 5.551506 2.493136 5.127766 1.437408 6.469417 1.404178 6.301257 0.000000 1.390870 5.364950 1.255237 3.367072 2.574105 3.600393 3.886893 4.626378 1.491980 4.303766 4.417755 5.953735 2.515018 5.715875 3.825188 6.386073 0.000000 3.444852 1.403840 5.025617 1.254053 3.544760 2.539977 4.579764 3.862185 4.234119 1.487920 5.898674 4.414750 5.638205 2.550572 6.316745 3.846512 4.108950 0.000000 1.482444 4.743736 2.751199 3.197551 4.361842 4.737048 5.768468 6.044206 3.747212 4.789514 6.563733 7.157108 4.876694 6.139177 6.142095 7.157366 2.432658 3.979340 0.000000 4.939254 1.479933 6.521701 2.722245 5.914597 4.954772 7.007599 6.223448 6.391876 3.750297 8.320642 6.556720 7.825820 4.241571 8.653269 5.644450 5.855383 2.436774 4.736903 0.000000 6.167229 7.946233 6.294046 6.924557 3.497439 4.253386 2.189740 3.263391 4.023684 5.588739 1.093938 4.003501 3.472516 6.037412 2.209136 5.401867 5.510473 6.755958 7.636848 9.188468 0.000000 6.803561 6.165825 7.915268 6.319237 4.253185 3.497225 3.261976 2.188906 5.587756 4.025607 4.002573 1.093970 6.037047 3.472199 5.401344 2.209725 6.805211 5.507147 8.145465 7.624839 3.856705 0.000000 3.894593 7.704870 2.684195 5.766252 3.389788 4.900030 3.874633 5.244435 2.176770 6.072853 3.472932 6.610860 1.094935 7.301820 2.172801 7.522747 2.674481 6.353272 4.937435 8.389302 4.373113 7.130836 0.000000 5.804969 2.405795 7.502894 3.957082 4.905927 3.393901 5.245243 3.874297 6.079651 2.180300 6.609754 3.469636 7.302628 1.093277 7.521973 2.168174 6.439287 2.738272 6.524263 3.764055 7.128503 4.369042 8.234485 0.000000 5.700583 8.744066 5.030178 7.153693 3.893378 5.256552 3.390181 4.893870 3.471061 6.637861 2.191468 6.030025 2.159988 7.522861 1.095342 7.274304 4.674031 7.403608 7.004451 9.728105 2.535082 6.170708 2.486215 8.585266 0.000000 7.099889 4.796164 8.619905 5.825173 5.259263 3.894932 4.894127 3.390303 6.640814 3.472990 6.029833 2.191374 7.523709 2.158679 7.274453 1.095381 7.476020 4.706776 8.157347 6.216333 6.170556 2.535346 8.587389 2.480406 8.207513 0.000000 2.061199 4.609927 3.780398 3.594261 4.852585 5.022002 6.195071 6.307951 4.433468 4.917087 7.067604 7.302799 5.593514 6.139018 6.769924 7.185466 3.297664 4.107227 1.099372 4.570999 8.102422 8.294864 5.731255 6.426500 7.655362 8.121902 0.000000 2.133965 5.833994 2.499253 4.157871 4.944645 5.567067 6.312245 6.797702 4.055348 5.777974 6.919045 7.992130 4.932891 7.157221 6.278468 8.112780 2.622299 5.026558 1.102659 5.763008 7.997782 8.936441 4.749479 7.592418 7.016978 9.138021 1.819413 0.000000 2.110515 4.316455 2.995970 2.632355 4.630572 4.828160 6.074371 6.222714 4.127841 4.677568 6.956437 7.279509 5.335545 6.018055 6.597168 7.149878 2.828474 3.614244 1.101885 4.089007 8.033722 8.313372 5.429850 6.295864 7.493332 8.125680 1.815117 1.807784 0.000000 5.919041 2.056906 7.596767 3.788837 6.825846 5.744360 7.832329 6.912711 7.391175 4.444037 9.179153 7.065712 8.827655 4.631364 9.600228 5.992856 6.899914 3.318073 5.684842 1.098971 9.997319 8.094285 9.424968 3.927417 10.685181 6.397178 5.382754 6.709068 5.085839 0.000000 4.398592 2.129981 6.038740 2.740301 5.904067 5.156058 7.118618 6.509634 6.181305 4.126248 8.374162 7.005721 7.610682 4.844321 8.558869 6.230997 5.439723 2.749370 3.942682 1.103442 9.305864 8.090100 8.071146 4.516886 9.611446 6.893060 3.667983 4.931019 3.337454 1.814596 0.000000 5.215459 2.132657 6.444280 2.671798 6.085116 5.209232 7.196550 6.487053 6.491031 4.076733 8.466840 6.872830 7.887223 4.638691 8.741272 6.017376 5.924598 2.709839 4.985683 1.103198 9.346107 7.935325 8.405833 4.212872 9.793656 6.610210 5.038058 5.936650 4.153180 1.817795 1.797098 0.000000 C16H12O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,16,11,12,13,14,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4189268 0.3344400 0.1934649 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9335 LenP2D= 30472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.276025145776 -916.352910609673 -0.076885463897 -916.397445138023 -0.044534528350 -916.034038691295 0.363406446728 -916.565227769268 -0.531189077973 -916.584937374406 -0.019709605138 -916.587896036473 -0.002958662067 -916.588187795014 -0.000291758541 -916.588242550955 -0.000054755941 -916.588254627229 -0.000012076274 -916.588329698387 -0.000075071158 -916.588329457841 0.000000240546 -916.588330027059 -0.000000569218 -916.588330128711 -0.000000101652 -916.588330185090 -0.000000056379 -916.588330188190 -0.000000003100 -916.588330188507 -0.000000000317 -916.588330188478 0.000000000029 -916.588330188501 -0.000000000024 -916.588330189 19 9.122700184188e+02 -5.061781497907e+03 1.772109010815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237408. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 8.95D+02 1.65D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 1.81D+02 2.17D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.12D+00 9.67D-02. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 5.88D-04 1.71D-03. 80 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 1.39D-07 3.19D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 1.47D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 3.15D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 483 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.747 -12.533 234.104 -10.383 9.802 88.723 578.913 -75.083 487.672 -39.783 48.778 153.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2386.200S 2018-04-20T05:09:41.000+02:00 -18.81120 -18.80000 -18.76326 -18.75311 -10.03369 -10.02426 -9.95536 -9.94212 -9.93974 -9.93933 -9.93898 -9.93551 -9.93469 -9.93317 -9.92626 -9.92451 -9.92347 -9.92207 -9.92206 -9.92016 -1.01073 -1.00058 -0.93271 -0.92277 -0.84206 -0.78432 -0.74464 -0.71659 -0.70757 -0.66168 -0.65487 -0.64735 -0.60804 -0.57245 -0.56342 -0.53366 -0.52998 -0.49363 -0.48242 -0.45459 -0.44670 -0.44000 -0.43072 -0.42723 -0.42066 -0.41578 -0.40671 -0.39698 -0.38627 -0.38182 -0.37937 -0.37306 -0.36645 -0.35862 -0.35027 -0.34281 -0.32275 -0.31783 -0.31582 -0.31182 -0.30481 -0.29483 -0.27194 -0.26139 -0.26022 -0.24865 -0.23997 -0.22992 -0.22008 -0.19544 -0.10419 -0.08876 -0.06359 -0.01855 -0.01475 0.01675 0.03839 0.05276 0.06973 0.07649 0.07850 0.09843 0.10807 0.11069 0.11470 0.12660 0.14317 0.14826 0.15239 0.15755 0.15896 0.16660 0.16845 0.17020 0.17575 0.18131 0.18784 0.19276 0.19971 0.21489 0.22027 0.22738 0.22829 0.23713 0.24403 0.24996 0.25238 0.25696 0.26516 0.26801 0.27442 0.28555 0.28907 0.29364 0.29804 0.30893 0.31654 0.32165 0.32581 0.33455 0.34104 0.34555 0.35136 0.35632 0.36533 0.37096 0.37614 0.38232 0.38705 0.39264 0.40369 0.41117 0.42296 0.42901 0.43413 0.43873 0.45267 0.46213 0.47102 0.48192 0.50691 0.51480 0.52352 0.53431 0.53583 0.54344 0.56268 0.59155 0.59508 0.60185 0.60872 0.61837 0.63619 0.64348 0.66336 0.68181 0.68901 0.71359 0.72527 0.73986 0.75453 0.76671 0.78776 0.79631 0.80897 0.81156 0.83730 0.85106 0.86671 0.87379 0.89882 0.90759 0.92340 0.94086 0.94806 0.95974 0.97029 0.97742 0.98457 1.00657 1.03100 1.03898 1.04871 1.06894 1.07750 1.07966 1.11172 1.12466 1.14118 1.15456 1.15982 1.18819 1.21492 1.23571 1.24149 1.25497 1.26547 1.30738 1.43566 1.44891 1.64515 1.69220 1.71941 1.77896 22.23777 22.45960 22.48772 22.50304 22.51660 22.52130 22.52646 22.58242 22.59471 22.61923 22.63819 22.69378 22.70798 22.73069 22.77727 22.82074 41.49753 41.51098 41.55400 41.57661 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.258170 -0.284285 -0.249462 -0.244363 0.033136 0.031256 0.168088 0.161967 0.203849 0.174822 -0.416834 -0.416812 -0.381383 -0.350911 -0.210751 -0.210015 0.148190 0.155893 -0.511438 -0.503213 0.261043 0.261593 0.262932 0.267322 0.232125 0.230585 0.224123 0.245175 0.259500 0.234918 0.236775 0.244347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.258170 -0.284285 -0.249462 -0.244363 0.033136 0.031256 0.168088 0.161967 0.203849 0.174822 -0.155791 -0.155220 -0.118451 -0.083589 0.021374 0.020569 0.148190 0.155893 0.217360 0.212827 0.00000 -8.08888932e-01 9.78520348e-01 5.98881426e-01 2.74747179e+02 -1.25329476e+01 2.34104136e+02 -1.03830276e+01 9.80163083e+00 8.87234700e+01 -6.3210 -5.1426 -0.0005 -0.0004 0.0004 2.8194 31.2273 40.0732 55.6309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1629 40.0409 55.6270 90.0905 96.6818 103.5612 106.9643 118.4000 132.2010 152.8435 192.2381 208.9834 233.7594 263.6838 302.0032 312.2518 318.7157 346.2394 372.7100 386.9061 452.6462 468.6776 486.0971 535.8958 585.5180 594.4995 620.0438 670.2106 694.3417 716.5774 719.6617 731.4287 739.7873 774.6611 780.4789 805.6744 834.7493 852.4169 914.5746 919.7148 926.2699 951.9662 973.1110 982.8428 985.2468 1030.4741 1039.9921 1065.4881 1083.0072 1112.9210 1115.5599 1118.2280 1146.9253 1151.4037 1155.0302 1178.6522 1204.8980 1216.4328 1243.3346 1263.7061 1345.8957 1359.1334 1381.6772 1413.4526 1421.8763 1441.9443 1447.9690 1450.1463 1452.3071 1464.0870 1470.3525 1509.1744 1586.1775 1597.8476 1605.0935 1624.5418 1630.3850 1706.5397 3001.5071 3007.0811 3101.4718 3116.2406 3139.5000 3140.7991 3144.0381 3147.1975 3156.8431 3162.1751 3170.0871 3180.3199 5.4386 5.2390 6.1011 1.0839 4.6120 1.2248 4.3065 5.0464 2.8181 5.3492 5.2191 4.6831 4.2289 4.8108 5.3489 4.5053 4.7721 6.2350 6.4434 6.8788 4.2445 5.8867 6.2655 4.3974 4.7429 6.3904 6.3323 6.8450 6.6111 6.3066 5.8014 5.8800 2.3634 1.7231 6.5864 1.8525 3.5451 6.3543 5.8987 1.4633 1.4588 6.9864 7.3383 1.3627 1.3502 2.9771 3.1124 3.0355 3.0247 1.2748 1.3860 2.3079 1.4551 1.6422 1.5153 1.7286 1.8101 1.9619 2.9417 3.2170 6.2603 2.2326 2.3648 1.2100 1.2046 2.3157 2.4227 1.0656 1.0521 1.0508 1.0521 7.3684 8.9985 8.5807 7.5681 10.4730 10.3839 9.5137 1.0298 1.0284 1.1042 1.1048 1.0866 1.0875 1.1053 1.1044 1.0927 1.0945 1.0988 1.0959 0.0031 0.0049 0.0111 0.0052 0.0254 0.0077 0.0290 0.0417 0.0290 0.0736 0.1136 0.1205 0.1361 0.1971 0.2874 0.2588 0.2856 0.4404 0.5274 0.6067 0.5124 0.7619 0.8723 0.7441 0.9580 1.3307 1.4344 1.8115 1.8779 1.9080 1.7703 1.8534 0.7621 0.6092 2.3639 0.7085 1.4554 2.7203 2.9070 0.7292 0.7374 3.7303 4.0942 0.7756 0.7722 1.8626 1.9834 2.0304 2.0903 0.9303 1.0163 1.7003 1.1278 1.2827 1.1910 1.4149 1.5483 1.7104 2.6794 3.0268 6.6814 2.4299 2.6599 1.4242 1.4349 2.8367 2.9928 1.3203 1.3075 1.3271 1.3402 9.8879 13.3390 12.9076 11.4878 16.2849 16.2626 16.3241 5.4660 5.4788 6.2581 6.3211 6.3102 6.3204 6.4375 6.4450 6.4158 6.4481 6.5060 6.5309 0.2438 0.2262 2.3273 0.3313 7.2446 0.1354 3.4922 1.9713 0.2429 0.3127 0.4603 8.9621 3.8710 10.9201 2.7319 4.6749 9.9683 1.5475 1.6657 8.7938 0.0203 0.1953 3.1483 1.8064 1.0774 0.7411 0.1645 12.2989 6.1605 2.3476 8.6261 6.3556 91.8508 3.7528 8.8067 71.9919 0.1345 13.2308 2.1421 2.3743 0.1642 10.8727 14.4912 1.4863 1.6783 11.1436 7.4640 196.5295 180.1653 0.1555 11.2241 0.6285 47.2778 18.9049 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