Gaussian 09 GINC-KIMIK2019 CBGUSER 000235484 EM64L-G09RevD.01 17-Dec-2017 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 298.2137999999998 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,10,7,9,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36SOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s1;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1641.inp" -scrdir="/scratch/" chk=000235484.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 000235484 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 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 20 21 12 14 11 28 13 29 15 31 12 16 17 17 18 16 20 19 20 19 32 33 12 13 22 23 14 24 15 25 26 27 18 30 19 34 35 36 1.7614 1.7974 1.4256 1.4637 1.4285 0.9833 1.4121 1.0084 1.4293 0.9837 1.4775 1.4027 1.4448 1.3313 1.4057 1.3766 1.3656 1.3834 1.3647 1.3664 1.0094 1.0091 1.5518 1.5547 1.1111 1.1199 1.5481 1.113 1.5313 1.1153 1.1066 1.1083 1.4409 1.0817 1.4276 1.0999 1.0984 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 20 12 11 13 15 12 12 16 17 16 19 19 19 32 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 26 6 6 8 6 6 7 7 7 16 9 9 10 1 1 8 1 1 1 34 34 35 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 14 28 29 31 16 17 17 18 20 20 32 33 33 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 7 30 30 16 19 19 10 18 18 8 9 9 34 35 36 35 36 36 104.7019 111.1337 110.1561 110.9466 110.0115 128.9403 124.9894 105.871 105.8385 112.9641 118.2144 120.2818 120.7623 118.7664 103.9443 110.9203 110.1681 105.4991 114.2059 111.7734 108.6434 107.663 105.3428 111.9388 109.7875 113.1402 110.8492 111.9738 103.5843 105.3602 111.5149 113.7173 106.3059 105.0154 106.6207 114.7296 111.9517 111.4931 110.0912 109.8646 102.9136 111.4409 111.9272 110.2796 130.5875 105.5345 123.8724 112.3357 121.1023 126.5588 110.397 131.9026 117.7 118.4653 118.6393 122.8947 119.7358 111.6825 128.5772 107.5395 112.2727 112.9423 108.1181 107.7694 108.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 21 21 20 20 20 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 32 32 33 33 3 3 3 13 13 13 22 22 22 3 3 3 12 12 12 22 22 22 4 4 4 11 11 11 24 24 24 2 2 2 13 13 13 25 25 25 6 6 8 8 7 7 16 16 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 21 21 21 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 34 35 36 6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 2 11 23 2 11 23 8 18 8 18 7 30 7 30 6 30 16 19 6 18 1 9 10 18 1 8 9 18 9 18 2 6 23 2 6 23 2 6 23 4 14 24 4 14 24 4 14 24 2 15 25 2 15 25 2 15 25 5 26 27 5 26 27 5 26 27 7 19 7 19 9 10 9 10 15.2164 -165.4964 -178.0978 63.0938 -59.3247 103.3374 -18.0785 -139.0783 21.3233 143.3116 -98.2671 -168.4507 78.6144 -45.6811 -62.2282 55.1151 178.0519 -65.1266 57.9668 175.414 -65.0249 53.7332 -179.7428 109.1026 -132.1393 -5.6153 -4.4046 176.4495 -179.4052 1.4489 -176.7884 3.8154 -1.5342 179.0696 0.8954 -179.7483 0.0713 179.8281 179.5559 -1.4352 -178.9765 1.8708 178.703 -0.9998 -179.8951 -0.6869 177.1357 -3.1749 2.1991 -178.1115 -109.4724 131.1907 6.5082 7.3131 -112.0238 123.2936 130.4542 11.1173 -113.5653 -121.6144 117.0633 -6.7614 126.4399 5.1176 -118.7071 1.7633 -119.559 116.6163 -136.0656 108.3446 -20.0114 -15.4785 -131.0683 100.5756 106.9398 -8.65 -137.0061 89.383 -32.7823 -156.8035 -154.2842 83.5505 -40.4708 -25.6982 -147.8635 88.1153 -1.0001 179.2043 179.7811 -0.0144 -178.4526 1.8585 1.2898 -178.399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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 36 36 36 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= 65465 LenC2= 11456 LenP2D= 36506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.35D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00315 0.00472 0.00491 0.00771 0.01041 0.01078 0.01199 0.01294 0.01606 0.01685 0.01715 0.01841 0.01971 0.02078 0.02135 0.02412 0.02918 0.03488 0.03791 0.03916 0.04110 0.04147 0.04782 0.05021 0.05090 0.05462 0.05660 0.05866 0.06111 0.06443 0.06756 0.07418 0.07909 0.08866 0.09792 0.10483 0.11129 0.11636 0.13372 0.14378 0.15171 0.15636 0.15883 0.15983 0.15999 0.16008 0.16077 0.16237 0.16460 0.19003 0.20455 0.21971 0.22054 0.23923 0.24728 0.24782 0.24910 0.24973 0.25025 0.25172 0.25362 0.25670 0.26633 0.27860 0.29019 0.29830 0.31396 0.31930 0.32261 0.32468 0.32740 0.32785 0.33067 0.33266 0.33626 0.33802 0.33934 0.34361 0.35594 0.35805 0.37188 0.38667 0.38957 0.39893 0.41017 0.41412 0.43448 0.44368 0.45415 0.45979 0.46101 0.47793 0.48990 0.50526 0.50698 0.51008 0.51648 0.53055 0.56653 0.73642 1.23797 RFO step: Lambda=-2.67382304D-07. 1 2 3 0.00165805 0.00000321 0.00000000 0.00000134 0.00000050 0.00000050 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 R37 R38 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 A62 A63 A64 A65 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 D92 D93 D94 3.43139 3.55663 2.77098 2.84719 2.78020 1.87067 2.72904 1.96366 2.76901 1.87673 2.77707 2.65023 2.67014 2.53154 2.65614 2.58991 2.59541 2.58271 2.57830 2.57971 1.92421 1.92397 2.93510 2.95103 2.09058 2.08852 2.92463 2.08858 2.90250 2.08448 2.09682 2.08629 2.68178 2.05620 2.69682 2.08148 2.07856 2.07445 1.81008 1.91621 1.90707 1.93569 1.86513 2.26355 2.16543 1.85261 1.81364 1.96682 2.08113 2.08905 2.08106 2.11292 1.81957 1.97683 1.94446 1.83258 1.96786 1.91863 1.90935 1.87297 1.91567 2.01737 1.85872 1.88868 1.94606 1.98252 1.85237 1.80485 1.93394 1.94632 1.84128 1.88128 1.84252 2.01516 1.94383 1.92832 1.92886 1.94347 1.84117 1.91848 1.92225 1.90825 2.26597 1.83226 2.18492 1.97799 2.11813 2.18706 1.94814 2.29256 2.04247 2.08190 2.07259 2.12868 2.11352 1.95207 2.21759 1.81866 1.91547 1.95040 1.92107 1.93190 1.92391 0.19969 -2.94105 2.97017 0.91354 -1.22629 2.24135 0.04030 -2.00833 -0.35297 1.80916 -2.41289 -3.11996 1.18105 -0.99272 -0.98432 1.04655 -3.09192 -0.87635 1.26120 -2.95367 -1.01478 1.10101 -3.08405 2.05750 -2.10989 -0.01177 -0.05281 3.09618 -3.13464 0.01435 -3.10191 0.04149 -0.01583 3.12757 0.00973 -3.13375 0.00002 -3.13559 3.12523 -0.02510 -3.10204 0.03857 3.12668 -0.02057 3.12392 -0.01676 3.12825 -0.00749 0.00496 -3.13079 -1.79842 2.34950 0.26776 0.28442 -1.85085 2.35060 2.37306 0.23779 -1.84395 -2.65780 1.48877 -0.59864 1.65107 -0.48554 -2.57296 -0.47009 -2.60670 1.58907 -1.59977 2.60835 0.39086 0.51235 -1.56272 2.50297 2.59125 0.51618 -1.70132 0.99304 -1.15907 3.02049 3.04585 0.89375 -1.20988 -1.01205 3.11904 1.01541 -0.00935 3.12720 3.13919 -0.00745 -3.11672 0.01906 0.03112 -3.11629 0.00002 -0.00004 0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00007 0.00001 -0.00004 -0.00002 0.00002 0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00008 -0.00001 0.00000 0.00003 0.00000 0.00008 -0.00007 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00005 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00006 -0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00005 -0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00005 0.00005 0.00002 -0.00001 0.00000 0.00007 0.00000 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00000 0.00000 -0.00012 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00021 0.00006 0.00025 -0.00005 -0.00018 0.00015 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00006 0.00001 -0.00002 -0.00005 0.00000 0.00019 -0.00001 -0.00003 -0.00008 0.00001 0.00012 -0.00004 -0.00016 0.00006 0.00003 -0.00012 0.00007 -0.00001 -0.00006 0.00012 0.00001 -0.00005 0.00011 -0.00007 -0.00005 0.00003 0.00003 -0.00006 0.00001 0.00004 0.00000 0.00002 -0.00002 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0.00021 0.00045 -0.00087 -0.00151 -0.00016 -0.00080 0.00105 0.00099 0.00038 0.00032 0.00022 0.00029 -0.00076 -0.00034 -0.00099 -0.00023 -0.00013 0.00031 0.00021 -0.00005 0.00022 -0.00019 -0.00093 -0.00067 0.00022 0.00048 -0.00057 -0.00008 -0.00042 -0.00071 -0.00023 -0.00056 -0.00016 0.00032 -0.00001 -0.00080 -0.00055 -0.00058 -0.00060 -0.00035 -0.00038 -0.00064 -0.00039 -0.00042 0.00133 0.00099 0.00075 0.00121 0.00087 0.00063 0.00130 0.00097 0.00072 -0.00204 -0.00194 -0.00209 -0.00201 -0.00191 -0.00206 -0.00164 -0.00154 -0.00169 0.00100 0.00064 0.00039 0.00003 -0.00033 -0.00060 0.00011 -0.00015 0.00010 -0.00013 0.00023 0.00012 0.00026 0.00000 0.00006 0.00001 0.00003 0.00004 -0.00010 0.00011 0.00000 -0.00006 0.00000 0.00005 0.00008 0.00002 -0.00015 0.00000 -0.00001 0.00001 -0.00003 -0.00021 -0.00002 0.00002 -0.00019 -0.00001 0.00001 0.00003 -0.00006 0.00005 0.00007 0.00000 -0.00008 0.00001 -0.00002 0.00000 0.00006 -0.00040 -0.00009 0.00016 -0.00004 -0.00032 0.00020 0.00006 0.00003 -0.00016 0.00008 0.00012 -0.00011 -0.00002 -0.00015 -0.00005 -0.00013 0.00000 -0.00022 0.00050 -0.00028 -0.00005 0.00029 -0.00022 0.00026 0.00004 0.00004 -0.00005 0.00005 -0.00026 0.00018 0.00005 -0.00039 0.00037 -0.00045 0.00018 0.00029 -0.00008 -0.00008 -0.00030 0.00015 0.00059 -0.00046 0.00007 0.00003 -0.00010 0.00008 -0.00002 0.00008 -0.00006 0.00004 -0.00004 0.00000 -0.00009 -0.00007 0.00015 0.00002 -0.00009 0.00006 0.00013 0.00012 -0.00022 -0.00003 -0.00018 0.00017 -0.00085 -0.00151 0.00059 0.00049 0.00034 0.00228 0.00277 0.00260 -0.00321 -0.00302 -0.00316 -0.00166 -0.00155 -0.00208 -0.00045 -0.00079 -0.00072 0.00146 0.00195 0.00196 0.00263 0.00219 0.00229 0.00138 0.00094 0.00105 -0.00116 -0.00182 -0.00009 -0.00075 0.00102 0.00135 0.00001 0.00034 0.00075 0.00040 -0.00124 -0.00056 -0.00105 -0.00027 -0.00039 0.00038 0.00000 0.00001 0.00044 -0.00027 -0.00073 -0.00075 0.00030 0.00028 -0.00109 -0.00054 -0.00076 -0.00122 -0.00067 -0.00089 -0.00073 -0.00017 -0.00040 -0.00114 -0.00093 -0.00093 -0.00094 -0.00073 -0.00073 -0.00095 -0.00075 -0.00074 0.00249 0.00220 0.00189 0.00234 0.00205 0.00174 0.00242 0.00213 0.00182 -0.00130 -0.00127 -0.00144 -0.00142 -0.00139 -0.00156 -0.00093 -0.00090 -0.00107 0.00127 0.00069 0.00065 0.00007 -0.00064 -0.00063 0.00007 0.00009 3.43150 3.55650 2.77121 2.84731 2.78046 1.87067 2.72910 1.96367 2.76905 1.87677 2.77697 2.65034 2.67014 2.53148 2.65614 2.58996 2.59549 2.58273 2.57816 2.57971 1.92420 1.92398 2.93507 2.95082 2.09057 2.08854 2.92444 2.08857 2.90251 2.08451 2.09676 2.08634 2.68185 2.05621 2.69674 2.08149 2.07854 2.07445 1.81015 1.91580 1.90698 1.93585 1.86509 2.26323 2.16564 1.85267 1.81367 1.96666 2.08121 2.08917 2.08095 2.11290 1.81943 1.97678 1.94433 1.83259 1.96764 1.91913 1.90906 1.87292 1.91596 2.01715 1.85897 1.88872 1.94610 1.98247 1.85243 1.80459 1.93412 1.94637 1.84090 1.88165 1.84207 2.01534 1.94412 1.92824 1.92878 1.94317 1.84132 1.91907 1.92179 1.90832 2.26600 1.83216 2.18500 1.97797 2.11821 2.18700 1.94818 2.29252 2.04247 2.08182 2.07252 2.12884 2.11355 1.95198 2.21766 1.81879 1.91559 1.95018 1.92104 1.93173 1.92408 0.19884 -2.94256 2.97076 0.91403 -1.22595 2.24364 0.04306 -2.00573 -0.35619 1.80615 -2.41605 -3.12162 1.17949 -0.99480 -0.98477 1.04576 -3.09264 -0.87489 1.26314 -2.95171 -1.01215 1.10320 -3.08176 2.05888 -2.10895 -0.01072 -0.05397 3.09436 -3.13473 0.01360 -3.10089 0.04284 -0.01583 3.12790 0.01048 -3.13335 -0.00122 -3.13615 3.12418 -0.02537 -3.10242 0.03894 3.12667 -0.02056 3.12436 -0.01703 3.12752 -0.00824 0.00525 -3.13051 -1.79951 2.34896 0.26700 0.28320 -1.85152 2.34971 2.37233 0.23762 -1.84434 -2.65894 1.48784 -0.59957 1.65013 -0.48628 -2.57369 -0.47105 -2.60745 1.58833 -1.59727 2.61055 0.39275 0.51469 -1.56067 2.50471 2.59367 0.51831 -1.69950 0.99173 -1.16034 3.01905 3.04443 0.89236 -1.21144 -1.01297 3.11814 1.01434 -0.00809 3.12789 3.13983 -0.00738 -3.11736 0.01843 0.03119 -3.11620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000024 0.006319 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.798255e-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 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 20 21 12 14 11 28 13 29 15 31 12 16 17 17 18 16 20 19 20 19 32 33 12 13 22 23 14 24 15 25 26 27 18 30 19 34 35 36 1.8158 1.8821 1.4663 1.5067 1.4712 0.9899 1.4441 1.0391 1.4653 0.9931 1.4696 1.4024 1.413 1.3396 1.4056 1.3705 1.3734 1.3667 1.3644 1.3651 1.0182 1.0181 1.5532 1.5616 1.1063 1.1052 1.5476 1.1052 1.5359 1.1031 1.1096 1.104 1.4191 1.0881 1.4271 1.1015 1.0999 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 A62 A63 A64 A65 20 12 11 13 15 12 12 16 17 16 19 19 19 32 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 26 6 6 8 6 6 7 7 7 16 9 9 10 1 1 8 1 1 1 34 34 35 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 14 28 29 31 16 17 17 18 20 20 32 33 33 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 7 30 30 16 19 19 10 18 18 8 9 9 34 35 36 35 36 36 103.7102 109.7907 109.267 110.9071 106.8641 129.6919 124.0702 106.1465 103.914 112.6906 119.24 119.6939 119.2362 121.0615 104.2539 113.2641 111.4092 104.9994 112.7498 109.9292 109.3976 107.3133 109.7599 115.5868 106.4966 108.2134 111.501 113.5902 106.1332 103.4102 110.8068 111.5157 105.4978 107.7893 105.5686 115.4604 111.373 110.4846 110.5155 111.3527 105.491 109.9208 110.1369 109.3348 129.8307 104.981 125.1869 113.3305 121.3601 125.3094 111.6202 131.3541 117.0248 119.2842 118.7505 121.9645 121.0959 111.8453 127.0588 104.2015 109.7485 111.7499 110.0692 110.6898 110.2318 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D92 D93 21 21 20 20 20 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 32 32 33 33 3 3 3 13 13 13 22 22 22 3 3 3 12 12 12 22 22 22 4 4 4 11 11 11 24 24 24 2 2 2 13 13 13 25 25 25 6 6 8 8 7 7 16 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 20 20 21 21 21 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 34 35 36 6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 2 11 23 2 11 23 8 18 8 18 7 30 7 30 6 30 16 19 6 18 1 9 10 18 1 8 9 18 9 18 2 6 23 2 6 23 2 6 23 4 14 24 4 14 24 4 14 24 2 15 25 2 15 25 2 15 25 5 26 27 5 26 27 5 26 27 7 19 7 19 9 10 9 11.4413 -168.5098 170.178 52.3417 -70.2615 128.4201 2.3088 -115.0689 -20.2239 103.6575 -138.2484 -178.7603 67.669 -56.8786 -56.3977 59.9631 -177.154 -50.2111 72.2614 -169.2331 -58.1424 63.0834 -176.7029 117.8861 -120.888 -0.6744 -3.0258 177.3978 -179.6016 0.822 -177.7265 2.377 -0.9071 179.1964 0.5574 -179.5509 0.0012 -179.6559 179.0627 -1.438 -177.7336 2.2096 179.1454 -1.1787 178.9873 -0.9603 179.2358 -0.4293 0.2839 -179.3811 -103.0417 134.6164 15.3418 16.2961 -106.0459 134.6796 135.9662 13.6243 -105.6503 -152.281 85.3004 -34.2996 94.5991 -27.8196 -147.4196 -26.9344 -149.3531 91.0469 -91.6598 149.4477 22.3945 29.3554 -89.5372 143.4097 148.4675 29.5749 -97.4782 56.8967 -66.4097 173.0613 174.5146 51.2081 -69.3209 -57.9859 178.7076 58.1786 -0.5358 179.1752 179.8622 -0.4267 -178.5748 1.092 1.7831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2137999999998 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7.243994 6.738064 1.804045 0.000000 2.505695 4.881673 6.062805 2.327149 6.406522 5.192551 6.688207 3.053839 4.522532 6.795186 4.747479 5.199844 3.684341 4.238268 5.571784 4.378141 6.489321 5.492258 5.523643 3.214172 1.097754 4.633196 6.294636 4.124218 3.702908 6.227507 5.577154 6.180772 2.236151 7.375890 6.505002 7.585090 7.053319 1.809063 1.802781 0.000000 0.4030300 0.2112276 0.1601927 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 65465 LenC2= 11359 LenP2D= 36137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.38D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1399.20914817783 -1399.19457674156 0.014571436273 -1399.47544755288 -0.280870811320 -1399.47099597335 0.004451579524 -1399.52929647484 -0.058300501488 -1399.53644548586 -0.007149011014 -1399.53670032752 -0.000254841669 -1399.53678072191 -0.000080394384 -1399.53679059480 -0.000009872896 -1399.53678648735 0.000004107456 -1399.53678673234 -0.000000244993 -1399.53678694273 -0.000000210383 -1399.53678718240 -0.000000239674 -1399.53678720896 -0.000000026560 -1399.53678720958 -0.000000000618 -1399.53678720975 -0.000000000176 -1399.53678720978 -0.000000000023 -1399.53678721 17 1.394666437336e+03 -7.177429242218e+03 2.438588637407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.57993934e-01 1.08173490e+00 -3.52988376e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024628911 -0.026651780 -0.007028162 0.006424243 0.006510799 0.016765882 0.010245614 0.023848723 -0.010611728 -0.010129600 -0.030968149 -0.018438087 0.001117128 -0.015600166 0.024010452 -0.018266104 0.015783383 0.003391383 -0.010012003 0.000769246 0.002699471 0.008343079 0.010391688 -0.000173979 -0.005298610 0.014114188 0.003969779 0.005101982 0.002330530 0.000872823 0.002145586 0.006019084 0.007765799 -0.012649798 0.001785556 0.000732119 -0.005828325 0.001378469 0.003031930 0.012660969 0.001689415 0.001609703 0.004279175 -0.009136501 -0.009512108 -0.012802413 -0.003417997 -0.000080936 0.012893317 -0.021015920 -0.008940772 0.014957940 0.003946857 -0.001129525 0.003312530 -0.010163219 -0.004378371 -0.003795472 0.016271390 0.004417040 0.029906060 0.002162294 -0.000936335 0.000151727 -0.003553281 0.006221210 -0.008543677 -0.008308346 -0.009049662 -0.005731056 0.005661845 0.006367423 0.008990269 -0.000682004 -0.005024184 -0.000716829 0.003528034 -0.007774985 -0.002899118 0.004156978 -0.002961203 0.003156381 -0.000469467 -0.004328673 0.006532057 0.012476566 0.002142261 0.000987884 0.004184580 0.000740029 -0.003038375 0.002799513 0.003270904 -0.000162648 0.008589940 0.001529500 -0.002156458 -0.008660035 -0.001769531 -0.002356755 -0.001354555 -0.001117597 -0.000166072 0.001014499 0.002488158 -0.002023714 -0.009432157 0.001229971 0.030968149 0.009690848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1399.56809791450 -1399.56812418882 -0.000026274319 -1399.56812317693 0.000001011889 -1399.56812455080 -0.000001373876 -1399.56812459616 -0.000000045354 -1399.56812461992 -0.000000023765 -1399.56812462164 -0.000000001718 -1399.56812462172 -0.000000000080 -1399.56812462177 -0.000000000051 -1399.56812462 9 1.394161426616e+03 -7.146121796578e+03 2.423190103499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -88.099925 -18.793523 -18.791740 -18.753177 -18.738930 -14.086421 -14.039666 -14.031589 -14.021673 -14.012416 -10.021035 -10.013513 -10.009552 -9.999758 -9.985895 -9.982758 -9.968237 -9.961130 -9.951884 -9.944896 -9.916445 -7.700985 -5.724456 -5.718581 -5.710537 -0.989726 -0.966710 -0.953483 -0.927043 -0.920463 -0.912995 -0.881625 -0.841804 -0.815882 -0.745972 -0.715622 -0.713116 -0.700408 -0.644203 -0.628892 -0.612861 -0.583599 -0.576662 -0.561413 -0.550572 -0.536092 -0.511966 -0.493338 -0.481395 -0.478213 -0.464157 -0.457354 -0.448640 -0.434220 -0.423651 -0.417526 -0.414732 -0.402502 -0.388097 -0.385309 -0.381186 -0.372301 -0.364169 -0.361170 -0.349912 -0.344934 -0.338240 -0.314280 -0.307438 -0.290918 -0.280567 -0.277964 -0.265720 -0.261521 -0.254892 -0.251203 -0.243862 -0.224491 -0.221636 -0.218991 -0.205109 -0.200394 -0.076479 -0.055309 -0.028002 0.004119 0.006855 0.023212 0.029737 0.049368 0.053181 0.064569 0.070833 0.081839 0.085570 0.091480 0.099266 0.101227 0.116264 0.118909 0.119720 0.128047 0.142613 0.143956 0.152042 0.153195 0.164837 0.168020 0.171902 0.181097 0.187213 0.191531 0.197710 0.206544 0.214401 0.220936 0.225685 0.234470 0.245611 0.251510 0.254069 0.258558 0.269881 0.271101 0.290245 0.293404 0.299441 0.307121 0.313369 0.317982 0.325188 0.331458 0.338042 0.346923 0.349430 0.355194 0.362679 0.368063 0.373439 0.385323 0.391495 0.396305 0.397089 0.403927 0.411079 0.416119 0.423649 0.440290 0.451804 0.461707 0.475246 0.489985 0.495088 0.501346 0.521002 0.524317 0.536767 0.550011 0.561529 0.572875 0.583842 0.604393 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74108 1.22729 0.97844 1.00706 1.09519 0.82135 1.79330 1.79220 1.80910 0.21122 0.21183 0.20941 0.64036 0.61983 0.83316 0.41148 0.43410 0.88790 1.13243 0.85931 0.94662 0.92456 1.14522 1.12014 1.13388 0.34888 0.29050 0.37836 1.13235 0.85945 0.94513 0.92015 1.15992 1.15198 1.12471 0.38491 0.43086 0.34265 1.13228 0.85947 0.93498 0.92450 1.07659 1.13767 1.24042 0.26183 0.40950 0.48280 1.13236 0.85948 0.94809 0.90434 1.15768 1.30245 0.97450 0.39254 0.49456 0.27030 1.15922 0.83092 0.83131 0.70516 0.97892 0.98621 1.11901 0.08504 0.10091 0.38903 1.15982 0.83026 0.88814 0.77740 1.05475 0.95786 0.89091 0.13389 0.09766 0.28503 1.15956 0.83054 0.85716 0.77163 1.09467 0.92217 0.96547 0.26543 -0.05498 0.34029 1.15963 0.83047 0.87645 0.72163 1.02599 1.01535 0.92278 0.07097 0.09734 0.28506 1.15905 0.83133 0.82121 0.74388 0.96323 1.02040 1.17257 0.18730 0.21947 0.49194 1.17448 0.81401 0.74623 0.58736 0.83287 0.79480 0.91417 0.08733 0.03380 0.20446 1.17447 0.81401 0.75207 0.57266 0.76195 0.91919 0.84896 0.03351 0.11456 0.08180 1.17443 0.81406 0.74175 0.54738 0.86924 0.79601 0.88958 0.16545 0.05461 0.11775 1.17451 0.81392 0.75299 0.55388 0.79823 0.88585 0.85111 0.01524 0.15932 0.09829 1.17440 0.81422 0.74359 0.61164 0.90850 0.96420 0.72098 0.12121 0.22107 0.06239 1.17426 0.81403 0.76639 0.22433 0.89576 0.85455 0.84400 0.03273 -0.07367 0.17546 1.17441 0.81415 0.78017 0.42809 0.83965 0.90458 0.82299 0.11536 0.13980 0.20670 1.17418 0.81402 0.75138 0.38978 0.91233 0.85790 0.88204 0.06155 0.05851 0.23714 1.17441 0.81404 0.78014 0.23443 0.87932 0.89258 0.78016 0.02598 0.08886 0.16069 1.17444 0.81421 0.76908 0.54759 0.86284 0.87892 0.79460 0.23393 0.06110 0.21819 1.17426 0.81433 0.72431 0.83295 0.78115 0.95031 0.96720 0.12800 0.22194 0.26236 0.51170 0.21206 0.51176 0.24447 0.51532 0.24539 0.51247 0.21585 0.51145 0.26441 0.51436 0.26931 0.48542 0.16161 0.44209 0.15382 0.51115 0.21464 0.48239 0.16568 0.48533 0.16471 0.48560 0.17533 0.50576 0.24576 0.50553 0.22462 0.50320 0.18327 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.275688 -0.279890 -0.452121 -0.460057 -0.436310 -0.185740 -0.075719 -0.151935 -0.005677 -0.610398 -0.189498 -0.073177 -0.170269 -0.103341 -0.342212 0.292156 -0.225913 -0.138824 0.169386 -0.354905 -0.856807 0.276242 0.243770 0.239292 0.271678 0.224144 0.216333 0.352974 0.404083 0.274209 0.351934 0.349961 0.339071 0.248486 0.269854 0.313532 0.00000 -5.05323208e-01 1.05295402e+00 -7.49467614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2844 2.6763 -1.9050 3.5272 -122.9535 -129.7520 -135.8909 -2.8921 -16.2182 -4.1181 6.5786 -0.2199 -6.3587 -2.8921 -16.2182 -4.1181 -151.4617 84.4124 3.6004 45.3661 51.0561 -56.7928 2.4727 57.6812 12.3653 -4.0261 -4451.4766 -2763.3800 -829.4210 -421.7231 -584.9839 -489.8814 -222.5820 -222.9484 -312.4887 -1470.6727 -1131.5659 -615.6352 -149.7824 -55.8980 -71.5728 0 -1399.5681246 5.882E-9 3.409E-5 4.8910618,-0.163487,-4.7275748,-2.1502329,-12.0578074,-3.0617379 C01 [X(C11H15N5O4S1)] -0.5053232 1.052954 -0.7494676 @ 0.000041530 0.000002521 -0.000013506 -0.000015792 -0.000057518 0.000004903 0.000004090 0.000049668 0.000011264 -0.000005400 0.000012023 -0.000014074 -0.000009878 0.000031223 -0.000021691 -0.000005517 0.000054123 -0.000025515 -0.000001152 0.000033333 -0.000093499 0.000012124 0.000030769 -0.000042409 0.000047168 -0.000015558 -0.000065638 0.000009664 0.000006730 -0.000032007 -0.000017051 -0.000108912 -0.000004936 0.000028284 0.000052143 0.000046971 -0.000003350 0.000054942 0.000015478 0.000057881 -0.000016945 -0.000016054 -0.000060037 0.000040333 -0.000001041 -0.000015062 -0.000020004 -0.000117064 -0.000022516 -0.000022961 0.000019282 0.000007416 -0.000052328 0.000117699 -0.000008623 0.000041993 0.000052927 -0.000059906 -0.000023704 0.000085526 -0.000041988 0.000009883 0.000012811 -0.000011734 0.000029589 0.000015197 0.000005151 -0.000007247 0.000011984 0.000004830 -0.000003426 0.000012423 -0.000007765 -0.000007463 0.000019965 0.000042753 0.000012475 0.000033351 -0.000011654 -0.000019235 -0.000003629 0.000019098 -0.000013579 0.000024984 0.000026054 -0.000030742 0.000003034 -0.000010789 0.000001536 0.000001034 -0.000002919 -0.000015703 0.000001542 -0.000007307 -0.000012742 0.000001111 0.000000704 -0.000006957 -0.000011779 0.000017535 -0.000002746 -0.000014004 0.000000204 -0.000009211 -0.000007697 -0.000006045 -0.000016304 -0.000006943 298.2137999999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,10,7,9,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36SOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s1;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000235484 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H15N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2137999999998 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,10,7,9,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36SOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s1;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2852.inp" -scrdir="/scratch/" chk=000235484-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 000235484 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 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000061 0.081935 0.028863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.505098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.2021837252 248 576 248 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2137999999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,10,7,9,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36SOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s1;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.758340 0.000000 7.421087 3.228760 0.000000 4.099801 3.219075 3.739941 0.000000 7.812730 2.844287 4.505071 4.939435 0.000000 5.283605 2.396062 3.598329 3.686668 5.203126 0.000000 5.922054 4.510975 5.612698 5.669479 7.229758 2.300086 0.000000 2.785597 3.342346 4.976686 2.668714 5.904326 2.511463 3.650281 0.000000 2.646214 5.533461 7.166693 4.959649 8.128856 4.107368 3.762404 2.450788 0.000000 4.987634 6.638023 8.066042 6.794583 9.363175 4.678713 3.080256 4.225790 2.357260 0.000000 5.957960 2.432714 1.471218 2.485426 4.436830 2.558033 4.721816 3.522424 5.764317 6.865683 0.000000 5.929258 1.466337 2.387916 3.254846 4.019025 1.469561 3.693578 3.220309 5.299121 6.126778 1.553190 0.000000 5.383576 2.431331 2.533378 1.444144 3.876047 3.443243 5.686630 3.436719 5.866808 7.410824 1.561618 2.471138 0.000000 5.735734 1.506666 3.165116 2.503925 2.466515 3.528101 5.768605 3.750451 6.151777 7.624241 2.440264 2.432333 1.547646 0.000000 7.231233 2.458284 3.339392 3.820568 1.465298 4.664518 6.888668 5.269799 7.655664 9.010631 3.286636 3.332899 2.607309 1.535936 0.000000 4.001350 3.104395 4.619025 3.472330 5.914493 1.402444 2.336549 1.370523 2.730367 3.698177 3.312974 2.599804 3.782117 3.985564 5.369864 0.000000 6.232036 3.514172 4.419034 5.071487 6.156375 1.412976 1.339633 3.599007 4.509312 4.327722 3.689434 2.546096 4.788507 4.810836 5.778668 2.250668 0.000000 4.529630 4.294096 5.696103 4.836744 7.091427 2.238246 1.405567 2.476656 2.404331 2.441897 4.520998 3.686156 5.172576 5.343457 6.667015 1.419135 2.162360 0.000000 3.951397 5.416477 6.925207 5.447064 8.149732 3.577874 2.581247 2.861344 1.366712 1.365123 5.647712 4.967243 6.084456 6.312489 7.733935 2.427138 3.571606 1.427097 0.000000 1.815815 4.635341 6.304845 3.691028 7.104365 3.650594 4.107816 1.373429 1.364379 3.600651 4.846934 4.556810 4.695586 5.014449 6.544172 2.284046 4.461477 2.720389 2.356085 0.000000 1.882089 5.080317 6.757736 3.119560 6.606612 5.379902 6.662476 3.056025 4.141976 6.469935 5.385787 5.553064 4.376343 4.623456 5.988166 4.413539 6.601531 5.392902 5.252746 2.908510 0.000000 5.652659 3.301190 2.139295 2.546847 5.513215 2.647828 4.499277 3.333903 5.342218 6.399575 1.106290 2.228277 2.200060 3.364709 4.347414 3.136774 3.667648 4.214470 5.229533 4.517626 5.331730 0.000000 6.996472 2.113617 2.315097 4.274860 4.145522 2.074474 3.893254 4.249754 6.156644 6.668797 2.169542 1.105195 3.302605 3.140740 3.609163 3.427594 2.577363 4.257311 5.637693 5.546364 6.652339 2.851870 0.000000 6.133137 3.355412 2.648553 2.047952 4.133778 4.467427 6.705102 4.445269 6.842400 8.434623 2.210510 3.388515 1.105228 2.207129 2.707273 4.846896 5.762862 6.222248 7.112282 5.636670 4.952883 2.761036 4.041103 0.000000 5.199133 2.092578 4.233431 2.584855 2.716465 4.042820 6.139160 3.656322 5.947413 7.624253 3.348548 3.241382 2.203688 1.103057 2.182118 4.173939 5.354149 5.520047 6.297382 4.743931 3.915330 4.118588 4.053283 2.816605 0.000000 7.853610 2.754252 2.603212 4.205253 2.135952 4.633650 6.832092 5.659657 8.040464 9.208540 3.012631 3.181992 2.804848 2.179827 1.109592 5.557887 5.613117 6.792554 7.974831 7.001439 6.740190 4.092326 3.176519 2.786414 3.098613 0.000000 7.511548 3.425162 3.949204 4.013586 2.056718 5.578571 7.840683 5.855253 8.268497 9.802529 3.934960 4.272199 2.944017 2.178414 1.104014 6.152812 6.768535 7.507877 8.487489 7.064541 6.062880 4.910039 4.623646 2.680224 2.512366 1.805882 0.000000 7.732684 4.049552 0.989916 3.882098 5.097890 4.396150 6.374173 5.484545 7.674592 8.676203 2.026213 3.271977 2.782667 3.699576 3.796760 5.277114 5.247723 6.375711 7.525125 6.761323 6.994743 2.393669 3.295151 2.535178 4.710796 3.064720 4.165179 0.000000 3.369989 2.993496 4.109958 1.039123 5.147547 3.052333 4.849743 1.635032 3.963352 5.807152 2.681703 3.004644 2.058239 2.738880 4.230529 2.561921 4.409991 3.903181 4.450068 2.706133 2.742749 2.642538 4.100000 2.937912 2.705085 4.648418 4.612346 4.435538 0.000000 7.284571 3.839234 4.345905 5.750817 6.194639 2.186476 2.159533 4.596299 5.592566 5.239440 3.973945 2.817620 5.225529 5.169138 5.886038 3.285493 1.088095 3.223768 4.608062 5.531884 7.542831 4.077798 2.391329 6.108111 5.847752 5.552019 6.924378 5.212352 5.216346 0.000000 7.622943 2.353123 4.442324 5.018246 0.993125 4.598880 6.477381 5.542158 7.643473 8.692815 4.288361 3.539589 3.992435 2.544522 1.994424 5.374709 5.419649 6.440227 7.540692 6.735672 6.622802 5.342061 3.580390 4.472013 2.856363 2.455040 2.866589 5.185603 5.041610 5.423150 0.000000 5.925421 6.853021 8.152760 7.337751 9.580158 4.766144 2.780926 4.829560 3.279283 1.018248 7.075420 6.235151 7.795229 7.968528 9.272424 4.043892 4.114808 2.645225 2.068222 4.420030 7.312361 6.632632 6.617933 8.825026 8.073272 9.376767 10.135330 8.806277 6.375602 4.881214 8.845616 0.000000 4.985643 7.442364 8.928954 7.353026 10.125862 5.585219 4.095764 4.788237 2.549053 1.018123 7.674477 7.007191 8.104578 8.342890 9.773233 4.490311 5.326831 3.355530 2.063440 3.906966 6.642894 7.171206 7.611225 9.109436 8.248445 10.033861 10.513267 9.499126 6.361602 6.254045 9.486078 1.772904 0.000000 2.402642 6.057327 7.732325 4.040363 7.311628 6.475503 7.708689 4.136444 4.937088 7.284271 6.401171 6.614860 5.284524 5.486518 6.747437 5.492392 7.688456 6.410505 6.143159 3.825525 1.101473 6.356053 7.709353 5.734026 4.679621 7.566080 6.689916 7.912953 3.799187 8.633834 7.407245 8.175909 7.342528 0.000000 2.480137 4.371939 6.476129 3.102623 5.746562 4.992256 6.375874 2.914478 4.263039 6.471658 5.138197 5.078104 4.095417 3.983456 5.308586 4.153614 6.221444 5.196794 5.221385 3.025999 1.099928 5.289005 6.142627 4.769729 3.145455 6.142837 5.452067 6.831400 2.658533 7.112011 5.724622 7.243994 6.738063 1.804045 0.000000 2.505696 4.881674 6.062805 2.327149 6.406521 5.192551 6.688207 3.053839 4.522532 6.795187 4.747479 5.199844 3.684342 4.238268 5.571783 4.378142 6.489321 5.492259 5.523644 3.214172 1.097753 4.633196 6.294636 4.124218 3.702907 6.227507 5.577154 6.180772 2.236151 7.375891 6.505002 7.585090 7.053319 1.809063 1.802780 0.000000 C11H15N5O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2137999999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,19,16,12,20,10,7,9,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36SOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s1;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4030300 0.2112276 0.1601928 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= 65465 LenC2= 11359 LenP2D= 36137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.38D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1399.24474018965 -1399.21214574147 0.032594448174 -1399.51232576108 -0.300180019605 -1399.48777829683 0.024547464252 -1399.56159921811 -0.073820921281 -1399.56768106441 -0.006081846303 -1399.56792416339 -0.000243098980 -1399.56797995071 -0.000055787315 -1399.56799160724 -0.000011656536 -1399.56812363003 -0.000132022791 -1399.56812387267 -0.000000242639 -1399.56812404708 -0.000000174412 -1399.56812421911 -0.000000172028 -1399.56812423925 -0.000000020136 -1399.56812424025 -0.000000001000 -1399.56812424031 -0.000000000058 -1399.56812424034 -0.000000000036 -1399.56812424033 0.000000000013 -1399.56812424 18 1.394161445266e+03 -7.146122073321e+03 2.423190320090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408904. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.67D+02 1.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.93D+02 2.34D+00. 108 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.10D+00 8.08D-02. 108 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 5.98D-04 2.23D-03. 88 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.36D-07 7.09D-05. 16 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.51D-11 8.30D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.98D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.937 5.304 226.022 7.299 3.997 109.715 419.660 3.044 439.079 16.395 15.281 179.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3406.700S 2017-12-17T10:46:09.000+01:00 -88.09992 -18.79352 -18.79176 -18.75318 -18.73893 -14.08642 -14.03966 -14.03158 -14.02167 -14.01241 -10.02105 -10.01351 -10.00953 -9.99976 -9.98589 -9.98275 -9.96824 -9.96113 -9.95190 -9.94489 -9.91644 -7.70098 -5.72445 -5.71858 -5.71053 -0.98973 -0.96671 -0.95348 -0.92704 -0.92046 -0.91299 -0.88162 -0.84181 -0.81588 -0.74597 -0.71562 -0.71312 -0.70041 -0.64420 -0.62889 -0.61286 -0.58360 -0.57666 -0.56141 -0.55057 -0.53609 -0.51197 -0.49334 -0.48139 -0.47821 -0.46416 -0.45736 -0.44864 -0.43422 -0.42365 -0.41753 -0.41473 -0.40250 -0.38809 -0.38531 -0.38118 -0.37230 -0.36417 -0.36117 -0.34991 -0.34493 -0.33824 -0.31428 -0.30744 -0.29091 -0.28056 -0.27796 -0.26572 -0.26152 -0.25489 -0.25120 -0.24387 -0.22449 -0.22163 -0.21899 -0.20511 -0.20039 -0.07648 -0.05531 -0.02801 0.00412 0.00686 0.02322 0.02973 0.04937 0.05319 0.06457 0.07084 0.08184 0.08558 0.09149 0.09927 0.10123 0.11628 0.11891 0.11972 0.12805 0.14262 0.14396 0.15204 0.15320 0.16484 0.16803 0.17192 0.18111 0.18722 0.19154 0.19772 0.20655 0.21440 0.22092 0.22571 0.23452 0.24563 0.25151 0.25408 0.25854 0.26991 0.27114 0.29025 0.29342 0.29945 0.30713 0.31339 0.31800 0.32518 0.33146 0.33805 0.34692 0.34943 0.35520 0.36267 0.36806 0.37349 0.38533 0.39151 0.39630 0.39710 0.40394 0.41112 0.41612 0.42367 0.44030 0.45181 0.46169 0.47524 0.48997 0.49511 0.50137 0.52099 0.52432 0.53677 0.55000 0.56153 0.57288 0.58382 0.60439 0.61168 0.63344 0.63519 0.64055 0.64608 0.66087 0.68820 0.69457 0.70637 0.72013 0.73260 0.76133 0.76667 0.77925 0.79238 0.80560 0.81776 0.83462 0.83896 0.84903 0.86023 0.87484 0.90874 0.91263 0.92608 0.93283 0.94496 0.96016 0.96772 0.98140 0.99552 1.00108 1.02916 1.03847 1.04344 1.05196 1.06583 1.07755 1.08364 1.09694 1.10880 1.12701 1.14069 1.15524 1.17656 1.18192 1.20873 1.26100 1.27605 1.30547 1.34683 1.37160 1.39451 1.45385 1.46414 1.48885 1.53192 1.64918 1.72296 1.78242 1.84226 5.11663 5.12811 5.20433 7.42704 22.34782 22.39888 22.43401 22.48454 22.49472 22.53912 22.55586 22.57541 22.60920 22.62835 22.69977 31.44673 31.47860 31.51180 31.53110 31.55334 41.48416 41.49687 41.53181 41.60215 191.68100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.275636 -0.279883 -0.452124 -0.460087 -0.436332 -0.185744 -0.075641 -0.152067 -0.005820 -0.610417 -0.189236 -0.073505 -0.170360 -0.103148 -0.342176 0.292339 -0.225839 -0.139053 0.169554 -0.354672 -0.856847 0.276128 0.243850 0.239298 0.271614 0.224135 0.216320 0.352965 0.404087 0.274165 0.351941 0.349958 0.339072 0.248494 0.269856 0.313540 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 S O O O O N N N N N C C C C C C C C C C C 0.275636 -0.279883 -0.099159 -0.056000 -0.084390 -0.185744 -0.075641 -0.152067 -0.005820 0.078612 0.086892 0.170345 0.068938 0.168466 0.098278 0.292339 0.048326 -0.139053 0.169554 -0.354672 -0.024957 0.00000 -2.32547138e-01 -9.71967882e-01 9.63016875e-01 2.32936929e+02 5.30401051e+00 2.26021919e+02 7.29874091e+00 3.99692613e+00 1.09714677e+02 -4.1166 0.0011 0.0020 0.0021 6.2136 9.3027 26.1168 39.8622 63.4078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7992 39.8431 63.4038 75.4948 96.3284 100.4893 112.6914 131.8866 150.6856 162.2205 198.9085 205.9853 224.3777 234.7967 255.8221 268.4760 294.0979 314.3900 317.1929 327.3289 353.6986 374.9635 411.6676 422.8918 461.5209 467.9963 530.2278 537.9751 545.4478 555.3469 567.5527 620.2693 633.5759 662.2874 663.0057 665.1762 693.9402 741.3537 762.1639 784.3213 793.6160 813.8157 817.9749 881.2805 930.5560 932.3937 940.1636 957.8992 975.0309 984.2028 997.6704 1006.6413 1008.2853 1019.9612 1029.6713 1042.9629 1069.8593 1087.3628 1149.7259 1169.5619 1178.0542 1187.1034 1200.9969 1229.2615 1231.6924 1259.2073 1264.7372 1275.9646 1295.9140 1302.4695 1316.2320 1329.4371 1335.7693 1349.4952 1357.1733 1380.8473 1387.8717 1404.5085 1438.6438 1444.8115 1460.2901 1465.7944 1468.1844 1543.0301 1559.5648 1579.8629 1634.5085 2673.1655 2975.9610 3019.5713 3024.9558 3031.8308 3036.4462 3060.7727 3076.3012 3138.6723 3156.7150 3232.3504 3532.3446 3536.7783 3578.8456 3691.0124 6.7082 4.7217 4.5597 5.8973 3.6499 5.1406 7.2392 4.1000 2.7972 3.0448 3.1517 2.7721 4.4042 5.1768 4.5677 4.0347 4.9676 1.4751 5.5956 3.2651 4.9163 6.7813 4.5140 6.1784 1.5540 2.6645 5.3622 1.2574 4.8981 1.0798 5.6595 5.1715 4.3009 7.2602 7.1736 10.8153 6.2721 4.2815 9.2362 3.9904 4.1565 2.1525 4.1919 7.2990 3.1441 2.1346 1.7682 2.5209 1.2267 3.3343 2.6762 1.6835 3.0339 2.3273 4.4573 2.7553 2.7157 2.8786 1.6409 2.1597 1.2801 2.3587 1.5338 1.4172 2.2198 1.5677 2.4217 1.2738 4.5589 1.3800 1.3686 4.7344 1.5361 1.3281 1.1599 1.2782 2.0146 3.8749 2.8974 1.0707 1.4306 2.2543 1.0907 1.9579 1.8283 1.9787 2.6211 1.0831 1.0648 1.0288 1.0869 1.0852 1.0877 1.0895 1.0965 1.1033 1.1061 1.0987 1.0653 1.0445 1.0664 1.1057 0.0026 0.0044 0.0108 0.0198 0.0200 0.0306 0.0542 0.0420 0.0374 0.0472 0.0735 0.0693 0.1306 0.1681 0.1761 0.1713 0.2532 0.0859 0.3317 0.2061 0.3624 0.5617 0.4507 0.6510 0.1950 0.3438 0.8882 0.2144 0.8586 0.1962 1.0741 1.1723 1.0172 1.8763 1.8579 2.8194 1.7795 1.3864 3.1611 1.4463 1.5424 0.8399 1.6525 3.3399 1.6041 1.0934 0.9208 1.3628 0.6871 1.9029 1.5694 1.0051 1.8172 1.4265 2.7843 1.7658 1.8314 2.0053 1.2780 1.7405 1.0467 1.9584 1.3035 1.2617 1.9841 1.4646 2.2823 1.2219 4.5109 1.3793 1.3970 4.9301 1.6149 1.4250 1.2587 1.4359 2.2863 4.5036 3.5332 1.3168 1.7975 2.8537 1.3852 2.7465 2.6200 2.9098 4.1258 4.5599 5.5563 5.5269 5.8597 5.8773 5.9085 6.0136 6.1137 6.4037 6.4940 6.7633 7.8316 7.6976 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