Gaussian 09 GINC-KIMIK2023 CBGUSER 000284427 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2364999999998 0 1 AuxInfo=1/0/N:22,20,21,15,16,13,14,17,18,9,12,11,19,10,8,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1N2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s1s6;s1;s6s9;s8;s10;s11;s11;s12;s12;s13;s14;s7s17s18;s15;s16;s20s21;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17541.inp" -scrdir="/scratch/" chk=000284427.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 000284427 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 2 3 8 9 7 7 8 10 19 11 23 10 24 25 12 13 14 15 16 17 26 18 27 20 28 21 29 19 30 19 31 22 32 22 33 34 1.4416 1.4379 1.8234 1.781 1.2205 1.2207 1.4719 1.3034 1.4775 1.5007 1.1329 1.5044 1.1092 1.1105 1.4782 1.4085 1.404 1.4052 1.4055 1.3924 1.0913 1.3944 1.0919 1.3963 1.089 1.3973 1.0926 1.4045 1.0962 1.403 1.096 1.3995 1.0897 1.3979 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 8 8 4 4 5 1 1 1 6 6 11 1 1 1 10 10 24 6 6 9 8 8 13 10 10 15 11 11 17 11 11 18 12 12 20 12 12 21 13 13 19 14 14 19 7 7 17 15 15 22 16 16 22 20 20 21 1 1 1 1 1 1 6 7 7 7 8 8 8 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 3 8 9 8 9 9 10 5 19 19 6 11 23 11 23 23 10 24 25 24 25 25 9 12 12 13 14 14 15 16 16 17 26 26 18 27 27 20 28 28 21 29 29 19 30 30 19 31 31 17 18 18 22 32 32 22 33 33 21 34 34 120.0842 107.7401 109.9719 111.7145 109.6769 94.6926 115.0741 124.7468 117.6422 117.6106 106.5209 112.0026 110.0999 113.4148 106.399 108.2467 104.7254 112.2437 112.8043 112.0518 111.3744 103.8611 118.7549 121.1606 120.0808 118.1869 121.8946 119.9181 120.5523 119.7587 119.6883 120.2401 120.6084 119.1507 120.2056 120.325 119.4667 119.9675 120.501 119.5299 120.0071 119.91 120.0805 119.2704 120.9482 119.7814 119.3541 120.8674 119.7785 119.4902 119.4998 121.0099 120.2147 119.8561 119.9291 120.1559 119.7842 120.0596 119.9644 119.9796 120.0558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 10 10 10 8 8 4 4 5 5 1 1 6 6 23 23 1 1 24 24 25 25 6 6 9 9 8 8 14 14 8 8 13 13 10 10 16 16 10 10 15 15 11 11 26 26 11 11 27 27 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 10 10 19 19 19 19 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 6 11 23 6 11 23 6 11 23 10 24 25 10 24 25 10 24 25 1 11 23 9 12 17 18 17 18 13 14 13 14 13 14 6 12 6 12 6 12 15 16 15 16 17 26 17 26 18 27 18 27 20 28 20 28 21 29 21 29 19 30 19 30 19 31 19 31 22 32 22 32 22 33 22 33 7 18 7 18 7 17 7 17 21 34 21 34 20 34 20 34 117.2037 -118.2612 2.2348 -108.8567 15.6784 136.1744 4.493 129.0281 -110.4759 -114.7317 7.0642 123.9834 111.1311 -127.0731 -10.1538 -3.931 117.8648 -125.2159 -3.8255 -127.4876 113.623 0.9029 -179.8016 0.6815 -179.3224 -179.5289 0.4672 78.9725 -100.8101 -160.4162 19.8012 -42.5946 137.6227 2.5474 -176.7559 -119.3741 61.3225 124.77 -54.5334 151.1167 -28.5934 -29.597 150.6929 -179.2912 0.3919 0.4958 -179.821 179.4606 -1.1463 -0.3183 179.0748 179.9065 -0.5676 -0.3832 179.1427 -179.7679 0.7893 0.5195 -178.9234 -0.4486 179.5742 179.8637 -0.1135 0.0995 -179.8717 -179.2988 0.73 -0.0115 179.8775 -179.5421 0.3469 -0.2613 179.9458 179.1806 -0.6122 -179.7738 0.2302 0.2037 -179.7923 179.9488 -0.0552 -0.0797 179.9163 0.272 -179.8844 -179.6169 0.2267 -0.1351 -179.9785 179.6572 -0.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10734 LenP2D= 34019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.76D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 147 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00241 0.00279 0.00481 0.00626 0.00671 0.01001 0.01525 0.01578 0.01658 0.01737 0.01841 0.02008 0.02032 0.02069 0.02076 0.02091 0.02095 0.02099 0.02103 0.02111 0.02120 0.02124 0.02128 0.02146 0.02208 0.02343 0.02502 0.02853 0.03615 0.05002 0.05314 0.06260 0.06341 0.07995 0.09889 0.10051 0.11134 0.12438 0.13030 0.14826 0.15899 0.15989 0.15999 0.16001 0.16009 0.16031 0.16117 0.16219 0.17162 0.21787 0.22006 0.22031 0.22068 0.23239 0.23648 0.24834 0.24971 0.25073 0.25810 0.26002 0.29755 0.31733 0.32487 0.33326 0.33952 0.34109 0.34144 0.34529 0.34621 0.34704 0.34779 0.34830 0.34849 0.34993 0.36626 0.39576 0.40707 0.41486 0.41693 0.41924 0.43091 0.43537 0.44659 0.45117 0.45366 0.45739 0.46039 0.46599 0.47239 0.49747 0.55157 0.60344 0.79968 0.92702 0.96726 RFO step: Lambda=-1.39588469D-07. 1 2 3 0.00226368 0.00000253 0.00000000 0.00000438 0.00000416 0.00000416 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.08413 3.08662 7.89269 5.16892 2.43885 2.43892 2.46601 2.65605 2.80988 2.78472 2.09575 2.63146 2.06799 2.06517 2.80160 2.68750 2.69128 2.69357 2.69362 2.65875 2.07150 2.65267 2.06749 2.66311 2.06722 2.66068 2.06746 2.66731 2.06512 2.67396 2.06545 2.67301 2.06899 2.67621 2.06987 2.07030 1.98314 2.14595 1.59881 1.91267 1.71790 0.80526 2.17750 2.16943 2.05734 2.05642 1.45388 2.69342 0.66446 2.13451 2.11657 2.03204 1.86250 1.60984 1.46364 2.10665 2.11339 2.03125 2.09487 2.02058 2.16551 2.08069 2.11521 2.08729 2.11319 2.09241 2.07726 2.10573 2.08914 2.08832 2.10172 2.06948 2.11198 2.09723 2.10798 2.07724 2.10292 2.07473 2.10540 2.06599 2.13148 2.08571 2.07039 2.12993 2.08287 2.07360 2.07433 2.13525 2.10197 2.08477 2.09638 2.09659 2.09175 2.09485 2.09029 2.09609 2.09680 1.55276 -1.51535 -1.65908 -0.84758 2.36749 2.22377 0.59667 -2.47145 -2.61517 3.02013 -1.11559 0.91421 1.02749 -3.10823 -1.07843 -0.87713 1.27034 -2.98305 -0.07810 3.02585 -0.12876 -0.89792 2.31224 -0.00019 -3.14132 -3.14157 0.00048 -0.11654 3.02128 3.11142 -0.03394 -0.01775 3.12007 1.76386 -1.45229 -0.03460 3.03243 -2.89786 0.16917 -2.87986 0.23405 0.33341 -2.83587 3.13820 -0.00400 0.00032 3.14130 -3.13792 0.00091 -0.00012 3.13872 3.12511 0.02524 0.01097 -3.08891 -3.13043 0.02831 -0.01595 -3.14040 -0.00018 3.14133 -3.14116 0.00035 -0.00022 3.14075 -3.13899 0.00199 0.00141 -3.12815 3.10201 -0.02754 0.00853 -3.12947 3.13267 -0.00532 -3.14129 -0.00018 0.00039 3.14150 3.14149 0.00038 0.00050 -3.14062 -0.00900 3.13592 3.12047 -0.01779 0.00403 -3.14090 -3.14117 -0.00291 0.00007 0.00012 -0.00001 -0.00003 0.00009 -0.00003 0.00005 -0.00002 0.00005 0.00001 0.00005 -0.00005 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00005 0.00001 -0.00006 0.00002 0.00004 0.00004 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 -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 0.00001 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 0.00024 0.00011 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0.00156 0.00295 0.00057 -0.00001 0.00138 -0.00100 0.00120 0.00101 0.00119 0.00119 0.00100 0.00119 -0.00044 -0.00063 -0.00045 0.00002 -0.00066 -0.00069 0.00101 0.00148 0.00048 0.00046 0.00047 0.00044 0.00002 -0.00009 0.00163 0.00152 0.00166 0.00155 -0.00017 -0.00067 0.00018 -0.00032 0.00051 0.00002 0.00096 0.00121 0.00146 0.00171 -0.00042 -0.00025 -0.00031 -0.00014 0.00023 0.00020 0.00012 0.00009 0.00015 0.00047 -0.00010 0.00022 -0.00016 -0.00020 0.00008 0.00004 0.00026 0.00024 0.00009 0.00007 0.00010 0.00012 0.00013 0.00015 0.00003 0.00001 -0.00029 -0.00031 0.00000 -0.00008 0.00005 -0.00003 -0.00006 -0.00003 -0.00003 0.00000 -0.00012 -0.00015 -0.00014 -0.00017 0.00005 -0.00008 0.00008 -0.00006 -0.00007 0.00006 0.00001 0.00014 3.08449 3.08689 7.89335 5.16768 2.43893 2.43886 2.46610 2.65588 2.80990 2.78471 2.09574 2.63147 2.06803 2.06518 2.80161 2.68748 2.69134 2.69357 2.69356 2.65874 2.07149 2.65262 2.06747 2.66309 2.06726 2.66070 2.06745 2.66728 2.06512 2.67397 2.06546 2.67301 2.06898 2.67618 2.06987 2.07030 1.98317 2.14483 1.59887 1.91355 1.71755 0.80491 2.17747 2.16944 2.05729 2.05646 1.45398 2.69366 0.66444 2.13412 2.11660 2.03239 1.86355 1.60903 1.46368 2.10653 2.11333 2.03135 2.09465 2.02085 2.16544 2.08066 2.11522 2.08730 2.11290 2.09260 2.07737 2.10573 2.08914 2.08832 2.10170 2.06943 2.11206 2.09719 2.10777 2.07747 2.10284 2.07484 2.10538 2.06597 2.13153 2.08568 2.07038 2.12998 2.08283 2.07360 2.07430 2.13529 2.10193 2.08484 2.09636 2.09660 2.09176 2.09481 2.09033 2.09610 2.09675 1.55418 -1.51255 -1.65865 -0.84602 2.37044 2.22434 0.59665 -2.47007 -2.61617 3.02133 -1.11458 0.91541 1.02868 -3.10723 -1.07724 -0.87757 1.26971 -2.98349 -0.07808 3.02519 -0.12945 -0.89691 2.31372 0.00030 -3.14086 -3.14110 0.00092 -0.11652 3.02119 3.11305 -0.03242 -0.01609 3.12162 1.76368 -1.45297 -0.03442 3.03212 -2.89735 0.16919 -2.87890 0.23526 0.33487 -2.83416 3.13779 -0.00425 0.00001 3.14116 -3.13769 0.00112 0.00001 3.13881 3.12526 0.02570 0.01087 -3.08869 -3.13059 0.02811 -0.01587 -3.14036 0.00008 3.14156 -3.14106 0.00042 -0.00012 3.14087 -3.13886 0.00214 0.00144 -3.12814 3.10173 -0.02785 0.00853 -3.12954 3.13272 -0.00535 -3.14135 -0.00020 0.00035 3.14150 3.14137 0.00022 0.00035 -3.14079 -0.00895 3.13584 3.12055 -0.01784 0.00396 -3.14084 -3.14116 -0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000019 0.009430 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.588579e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 2 3 8 9 7 7 8 10 19 11 23 10 24 25 12 13 14 15 16 17 26 18 27 20 28 21 29 19 30 19 31 22 32 22 33 34 1.6321 1.6334 4.1766 2.7353 1.2906 1.2906 1.305 1.4055 1.4869 1.4736 1.109 1.3925 1.0943 1.0928 1.4825 1.4222 1.4242 1.4254 1.4254 1.4069 1.0962 1.4037 1.0941 1.4093 1.0939 1.408 1.0941 1.4115 1.0928 1.415 1.093 1.4145 1.0949 1.4162 1.0953 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 8 8 4 4 5 1 1 1 6 6 11 1 1 1 10 10 24 6 6 9 8 8 13 10 10 15 11 11 17 11 11 18 12 12 20 12 12 21 13 13 19 14 14 19 7 7 17 15 15 22 16 16 22 20 20 21 1 1 1 1 1 1 6 7 7 7 8 8 8 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 3 8 9 8 9 9 10 5 19 19 6 11 23 11 23 23 10 24 25 24 25 25 9 12 12 13 14 14 15 16 16 17 26 26 18 27 27 20 28 28 21 29 29 19 30 30 19 31 31 17 18 18 22 32 32 22 33 33 21 34 34 113.6258 122.9538 91.6049 109.5879 98.4282 46.138 124.7618 124.2989 117.8767 117.8244 83.3014 154.3217 38.0706 122.2981 121.2706 116.4273 106.7132 92.237 83.8603 120.7024 121.0883 116.3821 120.0274 115.7709 124.0749 119.2146 121.1925 119.5926 121.0767 119.8863 119.0184 120.6494 119.6987 119.6519 120.4199 118.5725 121.0073 120.1623 120.7782 119.0172 120.4886 118.8734 120.6306 118.3726 122.125 119.5024 118.6244 122.0362 119.3394 118.8083 118.8506 122.3411 120.4338 119.4486 120.114 120.1256 119.8482 120.0259 119.7648 120.0972 120.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 10 10 10 8 8 4 4 5 5 1 1 6 6 23 23 1 1 24 24 25 25 6 6 9 9 8 8 14 14 8 8 13 13 10 10 16 16 10 10 15 15 11 11 26 26 11 11 27 27 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 10 10 19 19 19 19 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 6 11 23 6 11 23 6 11 23 10 24 25 10 24 25 10 24 25 1 11 23 9 12 17 18 17 18 13 14 13 14 13 14 6 12 6 12 6 12 15 16 15 16 17 26 17 26 18 27 18 27 20 28 20 28 21 29 21 29 19 30 19 30 19 31 19 31 22 32 22 32 22 33 22 33 7 18 7 18 7 17 7 17 21 34 21 34 20 34 20 88.9666 -86.8234 -95.0583 -48.5626 135.6474 127.4124 34.1866 -141.6034 -149.8384 173.0407 -63.9185 52.3806 58.8706 -178.0886 -61.7895 -50.2558 72.7849 -170.916 -4.4749 173.3684 -7.3775 -51.4472 132.4814 -0.0107 -179.9842 -179.9988 0.0277 -6.6771 173.1068 178.2712 -1.9449 -1.0169 178.767 101.0614 -83.2103 -1.9827 173.7456 -166.0353 9.6929 -165.0037 13.4101 19.1029 -162.4833 179.8059 -0.2294 0.0185 179.9832 -179.7897 0.0523 -0.0067 179.8354 179.0557 1.4459 0.6285 -176.9814 -179.3604 1.6218 -0.914 -179.9318 -0.0102 179.9848 -179.9749 0.0201 -0.0129 179.9519 -179.851 0.1138 0.0806 -179.2297 177.7324 -1.578 0.4885 -179.3052 179.4889 -0.3048 -179.9826 -0.0101 0.0222 179.9947 179.9941 0.0217 0.0284 -179.9441 -0.5159 179.6752 178.7898 -1.019 0.231 -179.9602 -179.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:22,20,21,15,16,13,14,17,18,9,12,11,19,10,8,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1N2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s1s6;s1;s6s9;s8;s10;s11;s11;s12;s12;s13;s14;s7s17s18;s15;s16;s20s21;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441640 0.000000 1.437877 2.494792 0.000000 7.226479 7.908968 6.640381 0.000000 7.337026 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0.000000 2.735274 3.224186 3.385156 9.315491 9.197228 2.423508 8.589258 3.015581 0.000000 3.407570 4.345262 3.681416 8.775939 8.480951 1.405523 7.956590 2.402071 1.392507 0.000000 5.541621 6.561261 6.388376 5.024996 5.022822 2.435046 4.289672 1.473609 4.393022 3.757098 0.000000 4.082755 5.116399 3.726424 9.741919 9.276461 2.446496 8.857094 3.559806 2.539749 1.482541 4.804663 0.000000 5.961636 6.944373 6.967032 4.178310 4.800779 3.701739 3.778463 2.497967 5.338717 4.898953 1.422166 6.001878 0.000000 6.696440 7.681848 7.407106 4.804699 4.176862 2.911023 3.780435 2.524602 5.117141 4.307441 1.424163 5.150239 2.459918 0.000000 3.957008 4.842808 3.136750 11.066163 10.683845 3.752734 10.226025 4.748019 3.024987 2.532038 6.092187 1.425378 7.195806 6.547171 0.000000 5.364256 6.501886 4.941067 9.519456 8.811599 2.819204 8.542693 3.952159 3.796710 2.517071 4.882467 1.425402 6.161032 4.900400 2.456548 0.000000 7.359765 8.305146 8.363464 2.772192 3.650476 4.889490 2.495183 3.795350 6.660559 6.175714 2.458074 7.225104 1.406950 2.842837 8.480755 7.218989 0.000000 7.966854 8.931385 8.732199 3.654532 2.773846 4.313368 2.498727 3.808579 6.479113 5.710534 2.454217 6.526113 2.837350 1.403735 7.930295 6.166902 2.476162 0.000000 8.229851 9.182430 9.129866 2.381407 2.380787 5.105512 1.486926 4.276187 7.122221 6.487748 2.802747 7.422508 2.420575 2.424005 8.776378 7.195978 1.411481 1.414997 0.000000 5.158175 6.051124 4.037625 12.047865 11.544772 4.890728 11.166437 5.923525 4.426647 3.820131 7.180380 2.456884 8.311548 7.505965 1.409257 2.825081 9.544702 8.843674 9.755858 0.000000 6.301740 7.442778 5.555803 10.651164 9.844603 4.221046 9.655158 5.311089 4.984676 3.811673 6.192457 2.459806 7.438852 6.128822 2.831459 1.407971 8.449155 7.310703 8.368952 2.448535 0.000000 6.219961 7.254647 5.181915 11.867685 11.173250 5.084856 10.917471 6.165328 5.242726 4.324361 7.230943 2.841973 8.425927 7.334773 2.450773 2.447342 9.538913 8.580248 9.583243 1.414498 1.416187 0.000000 3.373590 4.480567 4.352665 6.843666 7.176212 2.106016 6.322744 1.109024 2.944880 2.693337 2.203670 3.894044 2.672942 3.493656 4.843876 4.543899 4.077720 4.656728 4.861443 6.080924 5.847959 6.514569 0.000000 2.985459 3.203420 4.054947 8.792101 8.800147 2.669153 8.135157 2.885925 1.094332 2.166274 4.100358 3.525536 4.889760 4.909502 4.117467 4.660332 6.171358 6.183182 6.700866 5.519280 5.934058 6.296608 2.723920 0.000000 2.834891 2.962344 3.209114 10.402582 10.251329 3.412250 9.668794 4.097228 1.092840 2.169090 5.482515 2.808549 6.423121 6.159204 2.789986 4.173618 7.749670 7.527013 8.205737 4.126093 5.160262 5.145033 3.971274 1.858682 0.000000 5.383780 6.345406 6.484464 4.838704 5.773255 4.007697 4.661807 2.705199 5.246448 4.990592 2.183788 6.140089 1.096190 3.452517 7.189154 6.492164 2.169601 3.933518 3.417685 8.350772 7.763267 8.611915 2.408310 4.756004 6.286572 0.000000 6.719794 7.682536 7.275686 5.784820 4.853249 2.585604 4.674567 2.727151 4.817734 3.885235 2.171553 4.551322 3.442381 1.094068 5.973085 4.164252 3.936601 2.179395 3.427625 6.852083 5.355369 6.598868 3.821337 4.770186 5.778756 4.343932 0.000000 3.254585 3.926565 2.420760 11.419958 11.197519 4.130204 10.652298 4.973904 2.743106 2.770274 6.407593 2.196398 7.401389 7.029106 1.093924 3.455565 8.748498 8.429943 9.176333 2.162931 3.924650 3.433728 4.862332 3.792824 2.224416 7.258391 6.550424 0.000000 5.813683 6.971705 5.636961 8.586385 7.768075 2.447331 7.562036 3.506780 4.073118 2.712422 4.162382 2.175954 5.487933 3.966153 3.443326 1.094051 6.421139 5.168093 6.261461 3.919058 2.179219 3.443058 4.304536 4.742259 4.663172 5.972144 3.180599 4.356898 0.000000 7.909954 8.813966 8.977975 2.424217 3.970308 5.859846 2.689277 4.688848 7.483810 7.089299 3.461051 8.165646 2.192935 3.935149 9.370026 8.211952 1.092812 3.454518 2.169272 10.448989 9.430019 10.484290 4.784634 6.935260 8.560344 2.530535 5.029080 9.577888 7.448375 0.000000 8.883108 9.830544 9.576151 3.971960 2.424189 5.008527 2.690829 4.710095 7.202581 6.373289 3.457961 7.063886 3.929789 2.189252 8.487767 6.544087 3.452946 1.092992 2.170815 9.310243 7.587221 8.920385 5.636813 6.956366 8.208302 5.025975 2.547150 9.067471 5.485458 4.334870 0.000000 5.473969 6.216511 4.166091 13.055544 12.612497 5.862952 12.203696 6.845640 5.087799 4.697917 8.156166 3.445705 9.237193 8.551196 2.168381 3.919832 10.506439 9.901048 10.779710 1.094861 3.442170 2.180260 6.892683 6.175051 4.601247 9.196917 7.919162 2.478311 5.013809 11.379946 10.389905 0.000000 7.303051 8.488971 6.581705 10.690885 9.724840 4.854822 9.651839 5.891845 5.934670 4.687530 6.568174 3.450752 7.812741 6.310561 3.926781 2.171919 8.689681 7.355830 8.465254 3.441818 1.095327 2.181222 6.532339 6.824839 6.181820 8.241359 5.502592 5.019940 2.510561 9.679743 7.501767 4.348805 0.000000 7.176294 8.193823 6.014542 12.763657 12.005930 6.151123 11.800393 7.218624 6.316849 5.419913 8.238845 3.937520 9.424591 8.285156 3.442163 3.439870 10.502086 9.482576 10.504737 2.180655 2.182610 1.095555 7.568820 7.378787 6.159164 9.621301 7.527925 4.333987 4.349674 11.443235 9.764547 2.513256 2.514336 0.000000 0.3988529 0.1021679 0.0846643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10274 LenP2D= 32211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1384.88758877087 -1384.76840547011 0.119183300762 -1385.43408663691 -0.665681166799 -1385.50417719013 -0.070090553222 -1385.58064647766 -0.076469287530 -1385.59055889004 -0.009912412379 -1385.59221431409 -0.001655424052 -1385.59250048476 -0.000286170674 -1385.59271001305 -0.000209528284 -1385.59272226221 -0.000012249165 -1385.59271128622 0.000010975993 -1385.59271083761 0.000000448609 -1385.59271182148 -0.000000983867 -1385.59271190028 -0.000000078805 -1385.59271195914 -0.000000058861 -1385.59271197304 -0.000000013900 -1385.59271197486 -0.000000001815 -1385.59271197490 -0.000000000041 -1385.59271197492 -0.000000000022 -1385.59271197 19 1.382389678288e+03 -6.952556259063e+03 2.333148575419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39683990e+00 -7.16239287e-01 4.34513586e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 7 7 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 -0.067065300 -0.088570675 0.044317383 -0.010404758 0.178227827 0.100168156 0.114888233 -0.015394073 -0.170691588 0.076958458 0.050183229 0.027428904 -0.002335664 -0.084686097 -0.044710275 0.012889743 -0.005834350 0.007232665 -0.059852147 0.027544390 0.014011148 0.004646938 -0.049938661 0.054437449 -0.063741409 -0.013758521 -0.019871398 -0.011330761 -0.004038944 -0.002132074 -0.002127276 0.003333618 0.001778554 0.010763030 0.006268638 0.001392776 -0.002300329 0.003584608 0.001470250 -0.007445655 -0.001957127 -0.002420261 -0.001015371 0.006479935 -0.003857029 0.007181612 -0.007600639 0.003592348 0.015603104 0.002817808 0.001611351 0.004983103 -0.012024043 -0.006076085 -0.011469319 0.005947978 0.002467811 -0.010009796 0.004984685 -0.001772063 0.004211018 -0.009870558 0.002242192 -0.010557069 -0.005158327 -0.000898435 -0.002755276 0.003862136 -0.018865198 0.009123878 0.001569199 0.005037405 0.008780643 -0.000596543 0.003304847 -0.001223718 0.002709235 0.001409019 -0.001696026 0.000460687 0.000429734 -0.000933398 0.004377831 -0.000602030 0.002008775 0.001366309 0.000110766 -0.000935516 -0.001863398 -0.000829070 0.001276587 0.001521348 0.000941088 -0.003337950 0.001591868 -0.000489946 0.000287875 -0.003510699 0.000183801 -0.003066260 -0.002028675 -0.000352196 0.178227827 0.036292691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1385.73258058567 -1385.73275182104 -0.000171235372 -1385.73249579964 0.000256021408 -1385.73273141269 -0.000235613058 -1385.73275767843 -0.000026265737 -1385.73287831683 -0.000120638397 -1385.73287486208 0.000003454748 -1385.73287877558 -0.000003913497 -1385.73287841916 0.000000356417 -1385.73287870340 -0.000000284242 -1385.73287884808 -0.000000144674 -1385.73287886445 -0.000000016374 -1385.73287886506 -0.000000000613 -1385.73287886512 -0.000000000057 -1385.73287886517 -0.000000000048 -1385.73287887 15 1.380081571163e+03 -6.628842472964e+03 2.173658226388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.240298 -18.816790 -18.816704 -18.791309 -18.789784 -14.227310 -14.053997 -9.999789 -9.998590 -9.991593 -9.971060 -9.961704 -9.961365 -9.960056 -9.956076 -9.944758 -9.936242 -9.928514 -9.926902 -9.926732 -9.926161 -9.923969 -7.835159 -5.856276 -5.852268 -5.849759 -1.126144 -0.971151 -0.969690 -0.910378 -0.888754 -0.841480 -0.802187 -0.775327 -0.742680 -0.730816 -0.696330 -0.690264 -0.676307 -0.624355 -0.605899 -0.593136 -0.580444 -0.564687 -0.554646 -0.529462 -0.512713 -0.500441 -0.485063 -0.477575 -0.468482 -0.461412 -0.441737 -0.439027 -0.435151 -0.425790 -0.418556 -0.411068 -0.398636 -0.397539 -0.395005 -0.388496 -0.385452 -0.383487 -0.375386 -0.361330 -0.352588 -0.342102 -0.327206 -0.320050 -0.308933 -0.286664 -0.277796 -0.272621 -0.270271 -0.268684 -0.254419 -0.253519 -0.251842 -0.247097 -0.244799 -0.225856 -0.171501 -0.159665 -0.118584 -0.089412 -0.086225 -0.055466 -0.038014 -0.033692 -0.013526 0.003703 0.037114 0.061838 0.071740 0.078244 0.081291 0.089552 0.097692 0.100922 0.117428 0.119518 0.123863 0.124907 0.130091 0.139845 0.147574 0.154312 0.162337 0.165966 0.170167 0.181685 0.196326 0.199902 0.208721 0.217993 0.225332 0.232457 0.239561 0.242061 0.259094 0.264550 0.270243 0.281976 0.288179 0.292007 0.294147 0.303784 0.305688 0.312931 0.318085 0.322484 0.331419 0.334208 0.334397 0.337296 0.347131 0.347322 0.355089 0.359573 0.364126 0.374099 0.377085 0.379330 0.386826 0.388668 0.390557 0.397098 0.401437 0.414621 0.421313 0.430249 0.449961 0.454404 0.454742 0.466331 0.472176 0.476339 0.485834 0.496147 0.497898 0.509715 0.524295 0.530971 0.535031 0.541519 0.561398 0.578275 0.583747 0.587456 0.591096 0.608585 0.618024 0.621632 0.631273 0.644250 0.658911 0.659132 0.666369 0.670029 0.680692 0.686726 0.697128 0.720340 0.728013 0.743229 0.744190 0.756329 0.783910 0.801430 0.819947 0.828210 0.861637 0.870311 0.882554 0.896540 0.898055 0.916787 0.926461 0.940197 0.961988 0.967188 0.997001 1.011912 1.028497 1.034263 1.058248 1.100535 1.110866 1.146807 1.152229 1.174055 1.194492 1.224130 1.243049 1.257099 1.308402 1.318162 1.331568 1.355933 1.421235 1.439390 1.480832 1.505268 1.528479 1.726644 5.004829 5.048965 5.052610 7.104507 22.227976 22.304511 22.464906 22.466447 22.524986 22.535637 22.544588 22.575194 22.611512 22.619720 22.666230 22.676517 22.682476 22.726238 22.758607 31.324926 31.499584 41.347238 41.400608 41.432166 41.537350 191.296203 121.097066 29.116667 29.116866 29.119093 29.119234 22.046793 22.044670 15.954750 15.954647 15.955821 15.954204 15.954301 15.954209 15.954110 15.954167 15.953963 15.954631 15.955999 15.954144 15.954234 15.955724 15.955458 18.400880 17.462615 17.472640 17.473792 2.498639 2.819039 2.682055 1.933375 2.914678 1.574544 1.531842 1.733179 1.719631 1.642571 1.604571 1.735469 1.780950 1.820630 1.473753 3.216264 1.723126 1.551305 1.514147 1.459849 1.991384 1.227916 1.705704 1.577949 1.538558 1.895007 1.311836 1.453215 1.742899 1.205453 1.271073 1.435243 1.584880 2.130049 1.539554 1.514639 1.752883 1.601781 1.483107 1.253418 1.396566 1.162444 1.443187 1.380887 1.275954 2.054958 1.572548 2.355985 2.106885 1.730284 2.587910 2.119185 1.979639 1.908980 1.380010 1.648521 2.430746 2.348067 2.001232 1.470144 1.497774 1.422504 1.808773 2.938106 1.975622 2.471462 2.553750 1.766717 1.405413 1.544811 1.739231 1.751432 1.357760 1.388625 1.324060 1.537451 1.405177 1.339458 1.417771 1.715376 1.820503 1.852296 1.663437 1.402824 1.458476 1.591268 1.491701 1.327323 1.549171 1.676743 1.393120 1.459554 1.490327 1.322465 1.365410 1.323200 1.508890 1.694704 1.537719 1.709282 1.423910 1.530989 1.252978 1.703911 1.874926 1.884937 1.784742 1.684219 2.004932 1.895277 1.657825 1.706937 1.617762 1.802974 1.883672 1.915462 1.832582 1.903086 1.882341 2.039483 2.175479 2.075975 2.106692 2.038708 2.063446 2.067382 2.202402 1.974227 1.800222 1.995373 2.413773 2.193070 2.590300 2.394715 2.181728 2.290704 2.260936 2.472229 2.059837 2.300704 2.738057 3.270860 2.410043 2.239569 2.312120 3.082785 2.084381 2.641170 2.190443 2.288277 2.545256 2.543555 2.579393 2.305981 2.463113 2.333478 2.644204 2.307187 2.170677 2.622238 2.486550 2.558071 2.359476 2.285506 2.377209 2.498222 2.494878 2.795732 2.843606 3.022600 2.865291 2.791315 2.969101 2.962362 2.950160 2.907930 2.907530 3.048417 2.922688 3.033235 3.012988 2.898446 2.785658 2.787567 2.630853 2.667523 2.914423 2.711043 3.163147 2.826779 4.072522 2.805039 2.937929 3.933876 2.973103 3.989273 2.938237 4.306213 4.834718 5.360026 13.835413 13.839015 13.880522 29.580733 57.410634 57.408484 57.407509 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5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74132 1.22693 0.98198 1.00389 1.20152 0.74036 1.79924 1.79350 1.79371 0.20925 0.21073 0.21090 0.72360 0.64014 0.64021 0.42212 0.39497 0.42920 1.13289 0.85891 0.98477 1.01644 1.26839 0.96498 1.00571 0.52636 0.37034 0.39545 1.13289 0.85891 0.98484 1.01234 1.09834 1.09606 1.04689 0.41283 0.45315 0.42922 1.13277 0.85881 0.99239 0.93137 1.07814 1.16271 1.04273 0.29220 0.36021 0.34807 1.13277 0.85881 0.99255 0.93120 1.36934 0.90915 1.00483 0.44926 0.22325 0.32765 1.15961 0.83046 0.87244 0.75244 0.94720 1.11012 0.89855 -0.07795 0.30500 0.28101 1.15967 0.83047 0.89518 0.64508 0.99452 0.95631 0.95736 0.15880 0.12514 0.24885 1.17446 0.81401 0.77236 0.55639 0.89449 0.89510 0.77968 0.04691 0.24062 0.21756 1.17440 0.81408 0.74680 0.66972 0.95927 0.85274 0.80114 0.34621 0.13831 0.25792 1.17447 0.81394 0.77609 0.33842 0.85676 0.88654 0.80556 -0.15392 0.03766 0.15321 1.17439 0.81393 0.76142 0.43101 0.91005 0.88648 0.80152 -0.14904 -0.19176 0.08068 1.17436 0.81384 0.75417 0.48773 0.88911 0.91010 0.80348 -0.11917 -0.17621 0.17407 1.17439 0.81402 0.75338 0.57473 0.91352 0.90283 0.79258 0.02984 0.17521 0.21372 1.17439 0.81398 0.75411 0.58302 0.94682 0.87756 0.78348 0.12569 0.10194 0.18738 1.17440 0.81395 0.75707 0.56936 0.88599 0.95339 0.76495 0.05321 0.15687 0.19504 1.17439 0.81400 0.75439 0.55890 0.93020 0.90708 0.77027 0.16932 0.07525 0.21371 1.17438 0.81403 0.75496 0.57352 0.95780 0.87326 0.78453 0.14280 0.10177 0.18257 1.17438 0.81402 0.75574 0.56584 0.90784 0.91687 0.78966 0.04956 0.17542 0.19638 1.17443 0.81398 0.77213 0.36437 0.80209 0.90086 0.85907 -0.08790 -0.09849 0.11530 1.17441 0.81412 0.75640 0.53005 0.92113 0.91088 0.77504 0.15772 -0.00669 0.21388 1.17441 0.81413 0.75516 0.52896 0.89491 0.93705 0.77431 -0.01654 0.15781 0.20594 1.17444 0.81414 0.75933 0.53512 0.91056 0.91868 0.76335 0.08999 0.03845 0.22191 0.51171 0.24479 0.50874 0.22359 0.50884 0.19839 0.51260 0.24144 0.50944 0.21077 0.51135 0.23534 0.51309 0.22719 0.50544 0.20153 0.50543 0.20248 0.51470 0.24528 0.51525 0.25156 0.51498 0.24870 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N N 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 0.836408 -0.524240 -0.525469 -0.199403 -0.198793 -0.078886 0.028629 -0.391579 -0.760577 0.311278 0.481317 0.288523 -0.344220 -0.348361 -0.324219 -0.367513 -0.359620 -0.345717 0.384156 -0.246923 -0.226142 -0.225987 0.243495 0.267663 0.292762 0.245964 0.279786 0.253309 0.259718 0.293035 0.292082 0.240014 0.233188 0.236322 0.00000 -4.90801917e-01 -8.37810606e-01 -8.91707143e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2475 -2.1295 -0.2266 2.4784 -168.0187 -150.6209 -137.7160 35.3621 -6.3225 2.3700 -15.9002 1.4976 14.4026 35.3621 -6.3225 2.3700 -195.0349 -226.1324 16.6893 84.5828 -21.6169 -35.9627 59.4875 -33.3086 -19.2626 -16.7637 -12584.4260 -4256.7977 -679.3617 2077.9052 -787.3865 1714.4775 184.0822 -739.0507 246.4313 -2868.6487 -2028.4673 -701.9158 307.4602 -260.0140 410.9665 0 -1385.7328789 7.618E-9 3.665E-5 -11.8214034,1.1134458,10.7079575,26.2908346,-4.7006028,1.7620318 C01 [X(C15H12N2O4S1)] -0.4908019 -0.8378106 -0.0891707 @ 0.000125151 -0.000018568 0.000033918 0.000002338 0.000049821 0.000054433 -0.000103822 -0.000037979 -0.000030525 0.000065905 0.000045758 -0.000038220 -0.000004514 0.000014563 -0.000020125 -0.000047070 -0.000099864 0.000031637 -0.000023785 -0.000097496 0.000061429 0.000043281 0.000120829 0.000029184 -0.000039936 -0.000081918 -0.000024401 0.000065097 0.000090155 -0.000014061 -0.000002929 -0.000037400 -0.000001695 -0.000007627 -0.000027996 0.000005466 -0.000035587 -0.000007784 0.000005921 0.000011548 -0.000033848 0.000008209 -0.000021784 -0.000004198 0.000007361 -0.000002528 0.000002935 -0.000019664 0.000035847 -0.000022087 0.000007108 0.000001620 -0.000011733 0.000009298 -0.000085002 0.000057919 -0.000025222 0.000011887 0.000007463 0.000001427 -0.000019522 0.000009622 -0.000002659 0.000015353 0.000005405 -0.000000108 -0.000007832 0.000037685 -0.000031629 0.000014047 0.000045351 -0.000028975 0.000001786 -0.000014271 -0.000001508 0.000002414 -0.000006197 0.000002095 0.000002811 0.000006545 -0.000009326 0.000010691 0.000000243 -0.000001973 -0.000015113 0.000002807 0.000003079 0.000001601 -0.000003426 0.000005045 0.000003143 -0.000006515 -0.000008956 0.000003963 0.000000036 0.000001752 -0.000004506 0.000007771 -0.000007516 0.000003075 0.000006373 -0.000000796 304.2364999999998 AuxInfo=1/0/N:9,22,20,21,15,16,13,14,17,18,8,10,11,12,19,6,7,4,5;2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1;1.1,2.1/rA:34SO1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;;s6s9;s8;s10;s11;s11;s12;s12;s13;s14;s7s17s18;s15;s16;s20s21;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000284427 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2364999999998 0 1 AuxInfo=1/0/N:9,22,20,21,15,16,13,14,17,18,8,10,11,12,19,6,7,4,5;2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1;1.1,2.1/rA:34SO1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;;s6s9;s8;s10;s11;s11;s12;s12;s13;s14;s7s17s18;s15;s16;s20s21;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23057.inp" -scrdir="/scratch/" chk=000284427-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284427 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000165 0.000042 0.126202 0.027224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.360608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.3697862993 252 588 252 82 82 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:9,22,20,21,15,16,13,14,17,18,8,10,11,12,19,6,7,4,5;2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1;1.1,2.1/rA:34SO1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;;s6s9;s8;s10;s11;s11;s12;s12;s13;s14;s7s17s18;s15;s16;s20s21;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632052 0.000000 1.633367 2.732789 0.000000 10.128075 11.029197 11.122011 0.000000 10.543431 11.471929 11.380741 2.282224 0.000000 4.227960 5.255547 4.723472 7.419262 7.082400 0.000000 9.682718 10.611047 10.597523 1.290585 1.290622 6.566926 0.000000 4.176633 5.246302 4.968533 6.463911 6.471055 1.304957 5.763097 0.000000 2.735275 3.224187 3.385156 9.315492 9.197228 2.423508 8.589259 3.015582 0.000000 3.407570 4.345262 3.681415 8.775939 8.480951 1.405523 7.956590 2.402071 1.392507 0.000000 5.541621 6.561260 6.388375 5.024996 5.022823 2.435045 4.289673 1.473609 4.393022 3.757098 0.000000 4.082755 5.116398 3.726423 9.741919 9.276462 2.446496 8.857095 3.559806 2.539748 1.482541 4.804662 0.000000 5.961636 6.944373 6.967032 4.178310 4.800779 3.701740 3.778463 2.497968 5.338718 4.898953 1.422166 6.001879 0.000000 6.696440 7.681848 7.407106 4.804699 4.176862 2.911022 3.780436 2.524602 5.117141 4.307441 1.424163 5.150240 2.459919 0.000000 3.957008 4.842808 3.136751 11.066163 10.683845 3.752735 10.226025 4.748020 3.024987 2.532038 6.092186 1.425378 7.195806 6.547171 0.000000 5.364257 6.501886 4.941068 9.519456 8.811599 2.819205 8.542693 3.952159 3.796710 2.517072 4.882467 1.425403 6.161033 4.900400 2.456548 0.000000 7.359766 8.305147 8.363464 2.772192 3.650476 4.889490 2.495183 3.795350 6.660560 6.175714 2.458075 7.225104 1.406950 2.842837 8.480755 7.218989 0.000000 7.966855 8.931384 8.732199 3.654532 2.773846 4.313367 2.498727 3.808579 6.479113 5.710533 2.454218 6.526113 2.837350 1.403734 7.930295 6.166902 2.476161 0.000000 8.229852 9.182430 9.129866 2.381407 2.380787 5.105512 1.486927 4.276187 7.122221 6.487747 2.802747 7.422508 2.420575 2.424005 8.776379 7.195978 1.411481 1.414997 0.000000 5.158175 6.051123 4.037625 12.047865 11.544772 4.890729 11.166438 5.923525 4.426646 3.820131 7.180379 2.456884 8.311548 7.505964 1.409257 2.825081 9.544702 8.843673 9.755858 0.000000 6.301740 7.442778 5.555802 10.651164 9.844604 4.221047 9.655159 5.311089 4.984675 3.811673 6.192457 2.459806 7.438852 6.128822 2.831458 1.407971 8.449155 7.310703 8.368952 2.448535 0.000000 6.219961 7.254647 5.181914 11.867685 11.173250 5.084857 10.917472 6.165329 5.242725 4.324361 7.230943 2.841973 8.425928 7.334773 2.450772 2.447342 9.538913 8.580248 9.583243 1.414497 1.416187 0.000000 3.373590 4.480567 4.352665 6.843666 7.176212 2.106016 6.322744 1.109024 2.944881 2.693336 2.203669 3.894044 2.672942 3.493657 4.843876 4.543900 4.077721 4.656728 4.861444 6.080924 5.847959 6.514569 0.000000 2.985460 3.203421 4.054948 8.792101 8.800147 2.669153 8.135157 2.885925 1.094333 2.166274 4.100358 3.525536 4.889760 4.909502 4.117468 4.660333 6.171358 6.183181 6.700865 5.519280 5.934059 6.296609 2.723920 0.000000 2.834892 2.962344 3.209113 10.402582 10.251329 3.412250 9.668795 4.097228 1.092840 2.169091 5.482515 2.808549 6.423121 6.159204 2.789986 4.173619 7.749671 7.527013 8.205737 4.126093 5.160262 5.145033 3.971274 1.858682 0.000000 5.383781 6.345406 6.484464 4.838704 5.773254 4.007697 4.661807 2.705199 5.246449 4.990592 2.183788 6.140089 1.096189 3.452517 7.189155 6.492164 2.169601 3.933518 3.417685 8.350773 7.763268 8.611915 2.408310 4.756004 6.286572 0.000000 6.719795 7.682536 7.275686 5.784820 4.853249 2.585605 4.674568 2.727151 4.817734 3.885235 2.171553 4.551322 3.442382 1.094068 5.973086 4.164252 3.936601 2.179395 3.427625 6.852083 5.355370 6.598868 3.821338 4.770186 5.778756 4.343933 0.000000 3.254584 3.926565 2.420760 11.419957 11.197519 4.130204 10.652298 4.973904 2.743106 2.770274 6.407592 2.196398 7.401389 7.029105 1.093925 3.455566 8.748498 8.429943 9.176333 2.162931 3.924650 3.433727 4.862332 3.792824 2.224416 7.258391 6.550424 0.000000 5.813683 6.971705 5.636961 8.586385 7.768075 2.447332 7.562037 3.506779 4.073118 2.712422 4.162382 2.175954 5.487933 3.966153 3.443326 1.094051 6.421139 5.168093 6.261461 3.919058 2.179220 3.443058 4.304535 4.742259 4.663172 5.972144 3.180599 4.356898 0.000000 7.909955 8.813966 8.977974 2.424218 3.970308 5.859845 2.689278 4.688848 7.483811 7.089298 3.461052 8.165646 2.192935 3.935150 9.370026 8.211952 1.092812 3.454519 2.169273 10.448989 9.430020 10.484290 4.784634 6.935260 8.560344 2.530535 5.029080 9.577887 7.448375 0.000000 8.883109 9.830544 9.576151 3.971960 2.424189 5.008527 2.690829 4.710094 7.202581 6.373289 3.457962 7.063887 3.929789 2.189253 8.487767 6.544087 3.452946 1.092992 2.170815 9.310243 7.587222 8.920386 5.636813 6.956366 8.208302 5.025974 2.547150 9.067471 5.485458 4.334870 0.000000 5.473970 6.216512 4.166091 13.055544 12.612497 5.862953 12.203697 6.845641 5.087800 4.697918 8.156166 3.445705 9.237194 8.551196 2.168382 3.919832 10.506440 9.901048 10.779711 1.094861 3.442170 2.180260 6.892684 6.175052 4.601247 9.196918 7.919162 2.478312 5.013809 11.379947 10.389906 0.000000 7.303051 8.488972 6.581705 10.690885 9.724839 4.854822 9.651839 5.891845 5.934670 4.687531 6.568174 3.450753 7.812742 6.310561 3.926781 2.171919 8.689681 7.355830 8.465254 3.441819 1.095328 2.181223 6.532339 6.824839 6.181820 8.241359 5.502591 5.019940 2.510561 9.679742 7.501767 4.348805 0.000000 7.176295 8.193823 6.014542 12.763657 12.005930 6.151123 11.800394 7.218625 6.316849 5.419913 8.238845 3.937521 9.424592 8.285156 3.442163 3.439870 10.502086 9.482576 10.504737 2.180656 2.182610 1.095555 7.568820 7.378788 6.159164 9.621302 7.527925 4.333987 4.349674 11.443235 9.764548 2.513256 2.514336 0.000000 C15H12N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:9,22,20,21,15,16,13,14,17,18,8,10,11,12,19,6,7,4,5;2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1;1.1,2.1/rA:34SO1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;;s6s9;s8;s10;s11;s11;s12;s12;s13;s14;s7s17s18;s15;s16;s20s21;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3988529 0.1021679 0.0846643 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= 12880 NPrTT= 66200 LenC2= 10274 LenP2D= 32211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1384.96885205709 -1384.95539681057 0.013455246523 -1369.44941395389 15.505982856684 -1384.45447268878 -15.005058734898 -1380.42691702618 4.027555662604 -1385.57821062125 -5.151293595074 -1384.29833954201 1.279871079245 -1385.51343942429 -1.215099882278 -1385.24516819991 0.268271224371 -1385.71997391968 -0.474805719763 -1385.73131460118 -0.011340681501 -1385.73209207393 -0.000777472748 -1385.73271734636 -0.000625272434 -1385.73280231429 -0.000084967930 -1385.73284411074 -0.000041796446 -1385.73285158957 -0.000007478836 -1385.73284824976 0.000003339813 -1385.73274711050 0.000101139256 -1385.73284345653 -0.000096346025 -1385.73283651186 0.000006944664 -1385.73285441178 -0.000017899920 -1385.73285448121 -0.000000069425 -1385.73285449580 -0.000000014592 -1385.73285451626 -0.000000020456 -1385.73285451790 -0.000000001642 -1385.73285451826 -0.000000000359 -1385.73285451822 0.000000000041 -1385.73285451828 -0.000000000065 -1385.73285452 28 1.380081457726e+03 -6.628842188349e+03 2.173658089806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226709. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.92D+03 2.69D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.44D+03 5.91D+00. 102 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 6.60D+00 4.51D-01. 102 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 9.78D-03 1.63D-02. 94 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.68D-06 2.58D-04. 22 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.09D-10 1.86D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.27D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 527 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.258 -15.610 293.987 -2.207 1.648 124.324 806.294 -105.484 866.121 -26.993 -5.852 323.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2864.900S 2018-03-30T01:23:13.000+02:00 -88.24031 -18.81679 -18.81670 -18.79131 -18.78979 -14.22731 -14.05400 -9.99979 -9.99858 -9.99160 -9.97106 -9.96170 -9.96137 -9.96006 -9.95608 -9.94477 -9.93624 -9.92852 -9.92691 -9.92673 -9.92616 -9.92397 -7.83517 -5.85629 -5.85228 -5.84977 -1.12614 -0.97115 -0.96969 -0.91038 -0.88876 -0.84148 -0.80219 -0.77533 -0.74268 -0.73081 -0.69633 -0.69026 -0.67631 -0.62435 -0.60590 -0.59314 -0.58044 -0.56469 -0.55465 -0.52946 -0.51271 -0.50044 -0.48506 -0.47757 -0.46848 -0.46141 -0.44174 -0.43903 -0.43515 -0.42579 -0.41856 -0.41107 -0.39864 -0.39754 -0.39500 -0.38850 -0.38545 -0.38349 -0.37539 -0.36133 -0.35259 -0.34210 -0.32721 -0.32005 -0.30893 -0.28666 -0.27779 -0.27262 -0.27027 -0.26868 -0.25442 -0.25352 -0.25184 -0.24710 -0.24480 -0.22586 -0.17150 -0.15966 -0.11858 -0.08941 -0.08623 -0.05547 -0.03801 -0.03369 -0.01353 0.00370 0.03711 0.06184 0.07174 0.07824 0.08129 0.08955 0.09769 0.10092 0.11743 0.11953 0.12387 0.12491 0.13010 0.13985 0.14757 0.15432 0.16233 0.16597 0.17017 0.18169 0.19633 0.19991 0.20872 0.21799 0.22532 0.23247 0.23956 0.24205 0.25908 0.26456 0.27023 0.28199 0.28819 0.29201 0.29418 0.30375 0.30570 0.31291 0.31806 0.32248 0.33142 0.33422 0.33439 0.33728 0.34711 0.34732 0.35510 0.35957 0.36412 0.37410 0.37710 0.37933 0.38680 0.38867 0.39054 0.39709 0.40144 0.41462 0.42129 0.43023 0.44996 0.45437 0.45475 0.46631 0.47218 0.47632 0.48582 0.49612 0.49789 0.50972 0.52428 0.53097 0.53502 0.54153 0.56139 0.57828 0.58375 0.58743 0.59110 0.60858 0.61806 0.62168 0.63128 0.64425 0.65889 0.65911 0.66637 0.67005 0.68068 0.68675 0.69712 0.72033 0.72800 0.74323 0.74418 0.75632 0.78392 0.80144 0.81995 0.82823 0.86167 0.87030 0.88254 0.89654 0.89805 0.91679 0.92645 0.94020 0.96199 0.96717 0.99702 1.01194 1.02849 1.03422 1.05822 1.10054 1.11087 1.14681 1.15223 1.17406 1.19450 1.22414 1.24305 1.25712 1.30840 1.31817 1.33157 1.35595 1.42127 1.43939 1.48081 1.50526 1.52847 1.72664 5.00484 5.04898 5.05260 7.10449 22.22798 22.30451 22.46490 22.46645 22.52499 22.53564 22.54459 22.57519 22.61151 22.61972 22.66623 22.67651 22.68247 22.72624 22.75860 31.32493 31.49959 41.34724 41.40061 41.43217 41.53735 191.29619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N N 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 0.836396 -0.524241 -0.525475 -0.199411 -0.198789 -0.078806 0.028610 -0.391513 -0.760550 0.311035 0.481363 0.288569 -0.344227 -0.348402 -0.324166 -0.367489 -0.359637 -0.345833 0.384278 -0.246908 -0.226157 -0.225996 0.243502 0.267688 0.292735 0.245963 0.279786 0.253290 0.259694 0.293037 0.292116 0.240004 0.233206 0.236327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N C C C C C C C C C C C C C C C 0.836396 -0.524241 -0.525475 -0.199411 -0.198789 -0.078806 0.028610 -0.148011 -0.200127 0.311035 0.481363 0.288569 -0.098264 -0.068616 -0.070876 -0.107795 -0.066600 -0.053716 0.384278 -0.006905 0.007050 0.010331 0.00000 2.44951178e-01 9.39249448e-01 -9.31435732e-02 4.19258218e+02 -1.56099700e+01 2.93986512e+02 -2.20700432e+00 1.64757398e+00 1.24324116e+02 -14.9455 -3.8269 -2.9165 -1.5693 -0.0016 -0.0013 -0.0010 21.4618 25.9154 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.6740 21.4052 25.8854 27.6204 31.4183 60.9503 63.1895 75.9862 86.1621 111.7816 136.2217 152.1671 171.0802 199.1346 212.3765 217.9861 244.6925 319.1381 329.6639 371.1824 377.6170 396.9084 401.1799 411.3121 445.5992 490.5484 500.9907 543.4494 584.4426 612.9011 623.1199 646.3650 660.3273 667.5100 689.7313 731.4837 745.1007 757.2681 785.5202 789.3592 819.1825 844.6447 852.3724 853.9975 873.4819 900.1536 928.5028 930.6882 949.1352 977.1223 980.7132 988.8189 998.0274 1002.9400 1003.9851 1010.5552 1023.0812 1083.4292 1089.9019 1104.4807 1112.1352 1174.1175 1176.2797 1196.2432 1212.6872 1225.2200 1270.0532 1297.6140 1325.8873 1361.6643 1381.2910 1384.3309 1395.7238 1411.5511 1426.8487 1438.3987 1477.2336 1482.9813 1533.3082 1579.1741 1588.6727 1603.7010 1608.1465 1627.8731 2977.3617 3122.3653 3133.0332 3139.6654 3144.4337 3155.9060 3163.5471 3165.1273 3174.4024 3185.6907 3187.9423 3231.0572 13.9540 6.9482 6.6509 5.8851 7.3850 7.6710 7.0989 6.3836 8.0777 11.2613 6.8545 5.9951 7.3128 5.5168 6.1444 5.9949 4.6916 3.9458 4.6586 16.9126 7.2150 4.0391 2.7724 2.8968 3.7687 3.2018 7.2680 4.9718 4.4874 6.4280 6.7744 5.4685 4.4068 4.3163 1.6532 1.6190 2.9612 5.1613 2.5457 2.9791 13.2784 1.2778 1.6349 2.5239 1.4663 12.8487 1.6480 1.5289 1.4744 1.5830 1.5379 4.1184 1.4677 2.7966 1.3641 1.3645 2.4271 1.8013 3.2749 1.6601 1.5540 1.2589 1.0728 1.1626 4.8080 3.2535 1.6957 1.3900 1.3558 4.7334 3.6426 4.7792 2.0188 5.3735 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