Gaussian 09 GINC-KIMIK2029 CBGUSER 000289037 EM64L-G09RevD.01 9-Apr-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 305.63179999999977 0 1 AuxInfo=1/0/N:20,21,14,16,17,22,15,18,19,8,10,9,13,11,12,1,6,5,7,2,3,4/E:(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1/rA:34ClOO1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s8;s5s9;s5s6s10;s7s11;s8;s9;s10;s6;s13;s1s15s18;s14;s16s20;s2s17;s14;s15;s16;s6;s17;s17;s18;s20;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31242.inp" -scrdir="/scratch/" chk=000289037.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 000289037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 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 2 2 3 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 13 14 14 15 15 16 16 17 17 17 18 18 20 20 21 22 22 19 22 34 7 7 11 12 12 17 26 13 9 10 14 11 15 12 16 13 18 20 23 19 24 21 25 22 27 28 19 29 21 30 31 32 33 1.719 1.423 0.9966 1.2163 1.2167 1.3866 1.3494 1.3809 1.4804 1.0149 1.4868 1.4581 1.4157 1.4181 1.4277 1.409 1.476 1.4147 1.4282 1.387 1.3833 1.0915 1.3878 1.0945 1.3837 1.0909 1.5446 1.1222 1.1104 1.4065 1.0955 1.4111 1.0913 1.0895 1.1063 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 11 12 12 17 3 3 4 9 9 10 8 8 11 8 8 12 5 5 9 5 5 6 7 7 11 8 8 20 9 9 19 10 10 21 6 6 6 22 22 27 13 13 19 1 1 15 14 14 21 16 16 20 2 2 2 17 17 32 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 34 12 17 26 26 4 13 13 10 14 14 11 15 15 12 16 16 9 13 13 6 10 10 11 18 18 20 23 23 19 24 24 21 25 25 22 27 28 27 28 28 19 29 29 15 18 18 21 30 30 20 31 31 17 32 33 32 33 33 110.5023 119.1842 122.2122 119.4965 117.0366 125.4138 116.7487 117.7998 119.5056 121.6095 118.8848 117.856 122.7874 119.3565 117.773 119.5278 122.6991 122.9768 118.2828 118.7352 117.718 122.6729 119.5879 120.0355 118.6047 121.3576 120.7189 119.3149 119.9662 119.9737 119.9333 120.0926 120.7093 119.8741 119.4165 112.7124 109.8035 108.166 108.3546 111.3464 106.2573 118.5457 121.1877 120.2666 119.4505 118.5411 122.0083 120.2834 120.3359 119.3807 119.8757 120.577 119.5472 109.6733 103.0199 109.8671 111.8439 112.4172 109.6099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 12 12 11 11 17 17 26 26 12 12 12 26 26 26 3 3 4 4 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 8 8 16 16 8 8 12 12 5 5 9 9 7 7 11 11 8 8 23 23 9 9 24 24 10 10 25 25 6 6 6 27 27 27 28 28 28 13 13 29 29 14 14 30 30 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 11 11 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 21 21 21 21 17 32 33 9 13 6 10 5 10 5 10 22 27 28 22 27 28 11 18 11 18 11 15 11 15 12 16 12 16 20 23 20 23 5 13 5 13 19 24 19 24 5 6 5 6 21 25 21 25 7 18 7 18 19 29 19 29 21 30 21 30 1 18 1 18 20 31 20 31 2 32 33 2 32 33 2 32 33 1 15 1 15 16 31 16 31 69.8347 -170.9401 -54.2077 -0.2184 -179.3749 176.921 -1.3941 4.4052 -177.2258 171.2266 -10.4043 76.8555 -44.0449 -159.5958 -90.272 148.8276 33.2767 119.7185 -59.7544 -62.3929 118.1342 -1.1885 178.7531 178.7212 -1.3373 -0.2698 179.8888 179.8181 -0.0233 -179.888 0.0827 0.0222 179.9929 1.5064 -179.3407 -178.4372 0.7157 -179.6209 0.1666 0.3198 -179.8927 1.6342 -176.6506 -178.5298 3.1854 -0.0005 179.8862 -179.8337 0.053 -2.0104 177.4477 178.7965 -1.7454 -178.8559 1.177 1.6784 -178.2887 0.0027 179.992 -179.9677 0.0215 179.5965 -0.3951 -0.1907 179.8178 0.0257 179.9812 -179.8615 0.094 -127.4492 118.9051 -4.9087 -5.725 -119.3707 116.8156 110.7845 -2.8612 -126.6749 179.4063 -0.602 -0.6262 179.3654 -0.0269 -179.9829 179.9838 0.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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= 11207 LenP2D= 36005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.80D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00491 0.00691 0.00937 0.01189 0.01400 0.01566 0.01584 0.01679 0.01704 0.01736 0.01907 0.01942 0.01999 0.02015 0.02059 0.02085 0.02116 0.02120 0.02124 0.02146 0.02179 0.02201 0.02263 0.02990 0.03745 0.04949 0.05340 0.05642 0.06604 0.09187 0.09498 0.11599 0.13211 0.14307 0.15504 0.15786 0.15951 0.16000 0.16010 0.16026 0.16047 0.17222 0.20888 0.22005 0.22386 0.22666 0.22857 0.23437 0.23841 0.24428 0.24598 0.24814 0.24962 0.24993 0.25128 0.25436 0.25750 0.27565 0.29089 0.30745 0.31541 0.32650 0.33054 0.33127 0.33867 0.34219 0.34315 0.34377 0.34655 0.34663 0.34726 0.34853 0.34895 0.36908 0.38115 0.39280 0.40306 0.41477 0.41970 0.42609 0.43154 0.43740 0.44249 0.45199 0.45712 0.46448 0.46926 0.47685 0.47977 0.48973 0.50003 0.53736 0.69239 0.95639 1.44335 RFO step: Lambda=-1.08082459D-07. 1 2 0.00068252 0.00000029 0.00000027 0.00000018 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 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 3.43775 2.75050 1.88206 2.44590 2.44117 2.59664 2.53998 2.60185 2.78896 1.92296 2.78712 2.77583 2.71912 2.69554 2.73378 2.68083 2.78393 2.69155 2.71886 2.65391 2.64854 2.06699 2.64879 2.06498 2.64929 2.07100 2.95580 2.08427 2.08571 2.65968 2.06468 2.68466 2.06919 2.06876 2.08521 2.09255 1.89630 2.09392 2.10896 2.09112 2.08299 2.15720 2.04984 2.07553 2.07895 2.13910 2.06510 2.04432 2.14983 2.08903 2.05359 2.08670 2.14286 2.14958 2.08310 2.04977 2.02250 2.14330 2.11738 2.11489 2.03082 2.13734 2.11694 2.09452 2.07171 2.09747 2.11236 2.07334 2.11213 2.10676 2.06427 1.96992 1.89359 1.88444 1.87563 1.94365 1.89487 2.06105 2.09351 2.12859 2.07875 2.07421 2.13019 2.09784 2.09244 2.09289 2.08761 2.09829 2.09728 1.94241 1.84457 1.94385 1.93237 1.89871 1.90145 1.36700 -2.81741 -0.75501 -0.04947 3.13425 3.11900 -0.01705 0.02257 -3.12448 -3.13525 0.00089 1.29699 -0.77966 -2.83013 -1.82845 2.37808 0.32761 2.50840 -0.61582 -0.66943 2.48954 -0.02877 3.11486 3.10327 -0.03628 -0.03019 3.12013 3.12055 -0.01231 -3.12596 0.00907 0.00615 3.14119 0.07176 -3.11120 -3.07180 0.02842 -3.13421 -0.00002 0.00947 -3.13952 0.05629 -3.07946 -3.09433 0.05311 0.01016 -3.12352 -3.12224 0.02726 -0.08239 3.04075 3.09894 -0.06111 -3.10576 0.02632 0.05345 -3.09765 0.00248 3.13923 -3.13264 0.00410 3.13161 -0.01821 -0.00275 3.13061 -0.00145 -3.14027 3.13241 -0.00640 -2.55620 1.68088 -0.40811 -0.46915 -2.51526 1.67894 1.60404 -0.44207 -2.53106 3.12068 -0.01270 -0.01120 3.13860 -0.00493 3.13389 3.14152 -0.00285 0.00001 -0.00004 -0.00003 -0.00012 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00006 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00004 0.00005 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00005 0.00000 0.00005 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00008 0.00003 -0.00016 -0.00014 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00006 -0.00002 0.00005 0.00001 0.00004 0.00000 0.00013 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0.00002 0.00013 -0.00012 -0.00007 -0.00023 -0.00018 -0.00004 0.00006 -0.00015 -0.00005 0.00009 0.00025 0.00000 0.00015 -0.00002 -0.00004 -0.00002 -0.00005 -0.00009 -0.00007 -0.00016 -0.00014 0.00002 0.00005 -0.00002 0.00000 0.00004 -0.00003 0.00016 -0.00010 -0.00017 0.00002 -0.00016 -0.00023 -0.00004 0.00008 0.00006 -0.00008 -0.00010 0.00005 0.00002 0.00007 0.00005 0.00012 -0.00005 -0.00009 -0.00007 0.00004 0.00004 -0.00002 -0.00003 0.00001 0.00003 0.00016 -0.00002 0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00010 0.00006 -0.00006 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00019 -0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00007 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00006 0.00003 -0.00011 0.00003 0.00008 0.00004 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 0.00000 0.00003 -0.00003 0.00009 0.00003 -0.00016 0.00012 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-0.00047 -0.00009 0.00011 0.00032 0.00003 0.00025 -0.00065 -0.00091 -0.00065 -0.00091 -0.00029 -0.00054 -0.00030 -0.00054 0.00001 0.00054 -0.00036 0.00017 0.00033 0.00041 -0.00018 -0.00010 -0.00014 -0.00012 -0.00019 -0.00017 0.00006 -0.00004 -0.00015 -0.00025 0.00000 -0.00006 0.00024 0.00018 -0.00086 -0.00071 -0.00056 -0.00082 -0.00068 -0.00052 -0.00088 -0.00073 -0.00058 0.00001 0.00011 -0.00007 0.00003 0.00022 0.00028 0.00020 0.00026 3.43777 2.75037 1.88201 2.44566 2.44107 2.59670 2.53998 2.60179 2.78894 1.92296 2.78727 2.77582 2.71915 2.69558 2.73371 2.68087 2.78395 2.69160 2.71883 2.65402 2.64856 2.06700 2.64885 2.06499 2.64932 2.07100 2.95600 2.08426 2.08569 2.65968 2.06471 2.68470 2.06920 2.06877 2.08519 2.09260 1.89631 2.09388 2.10888 2.09124 2.08296 2.15731 2.04987 2.07538 2.07897 2.13908 2.06510 2.04431 2.14981 2.08907 2.05359 2.08670 2.14286 2.14965 2.08295 2.04988 2.02237 2.14331 2.11750 2.11503 2.03088 2.13715 2.11693 2.09453 2.07171 2.09745 2.11231 2.07340 2.11212 2.10679 2.06425 1.97002 1.89355 1.88433 1.87567 1.94377 1.89475 2.06124 2.09339 2.12852 2.07883 2.07424 2.13008 2.09786 2.09244 2.09288 2.08760 2.09830 2.09728 1.94258 1.84437 1.94401 1.93236 1.89870 1.90134 1.36633 -2.81811 -0.75589 -0.04913 3.13420 3.11952 -0.01678 0.02182 -3.12499 -3.13518 0.00120 1.29740 -0.77933 -2.82957 -1.82886 2.37760 0.32735 2.50913 -0.61559 -0.66891 2.48957 -0.02864 3.11492 3.10345 -0.03618 -0.02977 3.12055 3.12093 -0.01194 -3.12617 0.00892 0.00599 3.14108 0.07123 -3.11136 -3.07226 0.02834 -3.13411 0.00031 0.00950 -3.13927 0.05564 -3.08037 -3.09498 0.05220 0.00986 -3.12406 -3.12254 0.02672 -0.08238 3.04129 3.09857 -0.06094 -3.10543 0.02673 0.05327 -3.09775 0.00235 3.13911 -3.13283 0.00393 3.13167 -0.01825 -0.00290 3.13036 -0.00146 -3.14033 3.13265 -0.00622 -2.55705 1.68016 -0.40867 -0.46997 -2.51594 1.67841 1.60316 -0.44281 -2.53164 3.12069 -0.01260 -0.01127 3.13863 -0.00471 3.13417 -3.14146 -0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000018 0.002866 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.675370e-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 2 2 3 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 13 14 14 15 15 16 16 17 17 17 18 18 20 20 21 22 22 19 22 34 7 7 11 12 12 17 26 13 9 10 14 11 15 12 16 13 18 20 23 19 24 21 25 22 27 28 19 29 21 30 31 32 33 1.8192 1.4555 0.9959 1.2943 1.2918 1.3741 1.3441 1.3768 1.4759 1.0176 1.4749 1.4689 1.4389 1.4264 1.4467 1.4186 1.4732 1.4243 1.4388 1.4044 1.4015 1.0938 1.4017 1.0927 1.4019 1.0959 1.5641 1.1029 1.1037 1.4074 1.0926 1.4207 1.095 1.0947 1.1034 1.1073 -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 = 0.0001|-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 = 0.0001|-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 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 22 11 12 12 17 3 3 4 9 9 10 8 8 11 8 8 12 5 5 9 5 5 6 7 7 11 8 8 20 9 9 19 10 10 21 6 6 6 22 22 27 13 13 19 1 1 15 14 14 21 16 16 20 2 2 2 17 17 32 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 34 12 17 26 26 4 13 13 10 14 14 11 15 15 12 16 16 9 13 13 6 10 10 11 18 18 20 23 23 19 24 24 21 25 25 22 27 28 27 28 28 19 29 29 15 18 18 21 30 30 20 31 31 17 32 33 32 33 33 108.6498 119.9726 120.8343 119.8124 119.3468 123.5985 117.4474 118.919 119.115 122.5615 118.3213 117.1309 123.1762 119.6928 117.6619 119.5591 122.7769 123.162 119.353 117.4432 115.8807 122.8018 121.3167 121.1741 116.3575 122.4606 121.2915 120.0073 118.7001 120.176 121.0294 118.7933 121.0159 120.7086 118.274 112.868 108.4949 107.9706 107.4659 111.3629 108.5681 118.0892 119.9495 121.959 119.1036 118.8436 122.0511 120.1975 119.8881 119.9138 119.611 120.2233 120.1656 111.2918 105.6858 111.3745 110.7167 108.788 108.9453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 34 34 34 12 12 11 11 17 17 26 26 12 12 12 26 26 26 3 3 4 4 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 8 8 16 16 8 8 12 12 5 5 9 9 7 7 11 11 8 8 23 23 9 9 24 24 10 10 25 25 6 6 6 27 27 27 28 28 28 13 13 29 29 14 14 30 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 22 22 22 11 11 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 21 21 21 17 32 33 9 13 6 10 5 10 5 10 22 27 28 22 27 28 11 18 11 18 11 15 11 15 12 16 12 16 20 23 20 23 5 13 5 13 19 24 19 24 5 6 5 6 21 25 21 25 7 18 7 18 19 29 19 29 21 30 21 30 1 18 1 18 20 31 20 31 2 32 33 2 32 33 2 32 33 1 15 1 15 16 31 16 78.3234 -161.4256 -43.2589 -2.8343 179.5795 178.7053 -0.9769 1.2932 -179.0194 -179.6364 0.051 74.312 -44.6714 -162.1547 -104.7627 136.2538 18.7706 143.7206 -35.2838 -38.3552 142.6404 -1.6485 178.4685 177.8041 -2.0789 -1.7295 178.7705 178.7946 -0.7055 -179.1046 0.5199 0.3522 179.9766 4.1118 -178.2588 -176.0009 1.6285 -179.5772 -0.0009 0.5427 -179.8811 3.2254 -176.44 -177.2918 3.0428 0.5821 -178.9646 -178.8913 1.562 -4.7208 174.2219 177.556 -3.5013 -177.9471 1.5081 3.0625 -177.4823 0.1423 179.8644 -179.487 0.2351 179.4282 -1.0434 -0.1574 179.371 -0.0834 -179.9243 179.4741 -0.3669 -146.4593 96.3071 -23.3828 -26.8803 -144.1139 96.1961 91.9047 -25.3289 -145.0189 178.8019 -0.7277 -0.6417 179.8287 -0.2823 179.5588 -180.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.63179999999977 AuxInfo=1/0/N:20,21,14,16,17,22,15,18,19,8,10,9,13,11,12,1,6,5,7,2,3,4/E:(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1/rA:34ClOO1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s8;s5s9;s5s6s10;s7s11;s8;s9;s10;s6;s13;s1s15s18;s14;s16s20;s2s17;s14;s15;s16;s6;s17;s17;s18;s20;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.686750 0.000000 5.475479 4.653495 0.000000 5.979446 3.135131 2.162083 0.000000 5.906478 3.494392 3.691324 2.972647 0.000000 8.055475 3.552599 5.680276 4.806074 2.336973 0.000000 5.158799 3.992948 1.216285 1.216650 2.830502 4.947079 0.000000 5.203758 6.149440 5.825802 5.368513 2.866687 3.735307 4.996553 0.000000 4.001260 5.827972 4.627867 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8.228174 4.323253 2.342060 1.791630 0.000000 2.939951 6.675712 2.506893 3.793293 4.592156 6.895152 2.631653 5.422334 3.954440 6.215223 3.475022 5.796615 2.167512 6.338037 3.453102 7.623068 6.986413 1.092580 2.191465 7.706346 8.276110 6.933778 6.148147 4.337175 8.349705 7.816824 6.340160 8.025074 0.000000 7.368423 9.520498 9.465179 8.706789 6.211285 6.258406 8.460887 3.453546 4.703238 3.932824 5.931526 5.405191 7.161765 2.166276 5.065458 3.431117 7.705473 7.405703 6.457770 1.094970 2.183749 8.364087 2.472477 4.506517 4.323209 6.044117 7.992323 8.275817 8.467672 0.000000 8.993783 8.577987 9.742192 8.566257 5.903928 5.023894 8.631025 3.951722 5.420177 3.451617 6.194256 4.710903 7.611725 3.437394 6.327452 2.170027 6.482139 8.278755 7.691377 2.186265 1.094738 7.243945 4.328968 6.153697 2.472216 4.450492 7.018569 6.782002 9.370195 2.516827 0.000000 9.886353 2.050496 6.570089 4.456250 4.153860 3.100591 5.561190 6.310230 6.409645 5.208060 5.387801 4.002985 6.011919 7.537018 7.704699 5.640032 2.210255 7.383080 8.106991 7.826681 6.978290 1.103448 8.425375 8.545552 5.156737 3.466604 3.025761 2.399425 7.990961 8.873372 7.513384 0.000000 8.153181 2.125910 5.328459 3.151460 2.715220 2.559838 4.163302 4.866091 4.788470 4.015116 3.773680 2.831251 4.404610 6.141844 6.017015 4.774155 2.188233 5.728853 6.394674 6.647867 6.058563 1.107329 6.927144 6.874320 4.634035 3.256266 2.741283 3.052344 6.391851 7.702935 6.785008 1.799216 0.000000 8.124752 0.995944 3.888196 1.958760 3.257411 3.868467 3.113152 6.059406 5.504380 5.453596 4.118532 4.046525 4.078213 7.467928 6.520712 6.476009 2.818248 5.382330 6.455108 8.223759 7.792130 2.009357 8.107168 7.550891 6.417740 4.769326 2.528180 3.579065 5.717122 9.303586 8.618019 2.866029 2.297455 0.000000 0.2808089 0.2318588 0.1298590 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= 241 242 242 243 243 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 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= 11187 LenP2D= 35876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.95D-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= 241 241 242 242 242 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1426.95618070370 -1426.50602609123 0.450154612474 -1426.99835797522 -0.492331883991 -1425.11568985057 1.882668124646 -1427.31049403356 -2.194804182988 -1427.15596671625 0.154527317310 -1427.36196832626 -0.206001610008 -1427.38280689234 -0.020838566082 -1427.38466777924 -0.001860886900 -1427.38535691702 -0.000689137775 -1427.38537855410 -0.000021637087 -1427.38538116461 -0.000002610508 -1427.38550858857 -0.000127423963 -1427.38550861552 -0.000000026947 -1427.38550869615 -0.000000080626 -1427.38550889092 -0.000000194769 -1427.38550900365 -0.000000112735 -1427.38550901127 -0.000000007614 -1427.38550901145 -0.000000000186 -1427.38550901153 -0.000000000078 -1427.38550901151 0.000000000020 -1427.38550901 21 1.422662143656e+03 -7.085288053848e+03 2.367701721736e+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. -1.35817971e+00 3.06408804e+00 -5.24623568e-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 17 8 8 8 7 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 0.044503139 0.014970962 0.009529151 0.019397128 -0.021446631 0.008719771 0.051713384 -0.053383123 -0.065788229 -0.068101177 -0.031976277 0.065435832 -0.006573525 0.000044032 -0.000990553 0.003251525 -0.007418158 -0.000499571 0.014097310 0.077695213 -0.000990500 0.009651880 0.000897938 0.002506657 0.000222030 0.000812535 -0.000017676 -0.005215237 -0.012084335 -0.000902605 -0.011693942 -0.008630916 -0.001179022 0.001470028 -0.002927448 -0.001648082 -0.004578114 0.011112342 -0.000396643 0.009400614 -0.002953495 0.002068177 -0.003515889 0.007751037 -0.000669922 -0.005646127 -0.010042402 -0.001313229 0.002602607 0.005819720 -0.012233940 0.006212679 -0.008681523 0.000390861 -0.025465860 -0.010057892 -0.005172592 -0.002380594 0.012398612 -0.000567676 -0.005649369 0.010549284 -0.001319903 -0.006279220 -0.005010803 0.002100036 -0.000225080 0.002448223 0.000039583 0.002741745 -0.002456870 0.000510411 -0.003421317 0.001292750 -0.001056078 -0.000717137 0.002887932 -0.001476107 -0.007586689 0.007966981 0.006453896 0.001580599 0.003800003 0.001995217 -0.001184185 0.000085287 -0.000431780 0.000828852 0.002486931 0.000208267 -0.003144071 0.001828609 -0.000748284 -0.001351679 0.006235988 -0.000826009 -0.003617333 0.007479316 -0.001656015 -0.001326974 -0.001493822 -0.000073444 0.077695213 0.017747009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.41055906505 -1427.41058813384 -0.000029068784 -1427.41058578550 0.000002348332 -1427.41058840466 -0.000002619156 -1427.41058843624 -0.000000031577 -1427.41058848489 -0.000000048648 -1427.41058848608 -0.000000001192 -1427.41058848616 -0.000000000085 -1427.41058848616 -0.000000000002 -1427.41058849 9 1.421658423285e+03 -7.050739828155e+03 2.351151373652e+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. (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 -100.719115 -18.802871 -18.801190 -18.736192 -14.212983 -14.049751 -14.006628 -10.006950 -9.988668 -9.981895 -9.980797 -9.958473 -9.956022 -9.954681 -9.949690 -9.947568 -9.946080 -9.941336 -9.941047 -9.940025 -9.937851 -9.935611 -9.198082 -7.024022 -7.009984 -7.009695 -1.109730 -0.953429 -0.921376 -0.905460 -0.862685 -0.828682 -0.816005 -0.785348 -0.759187 -0.727550 -0.714724 -0.695435 -0.672158 -0.654994 -0.615468 -0.606042 -0.584327 -0.565315 -0.549968 -0.535370 -0.511335 -0.497940 -0.487276 -0.474260 -0.465250 -0.460441 -0.450489 -0.448908 -0.430107 -0.426970 -0.419856 -0.416836 -0.408945 -0.404322 -0.396675 -0.378851 -0.376371 -0.369955 -0.361727 -0.349775 -0.346489 -0.336507 -0.325288 -0.314344 -0.294070 -0.285722 -0.273935 -0.269796 -0.266273 -0.259146 -0.250122 -0.246681 -0.235574 -0.219966 -0.212726 -0.195334 -0.138887 -0.098576 -0.096196 -0.060423 -0.036671 -0.031113 0.004421 0.021619 0.052084 0.058498 0.067483 0.074457 0.094772 0.099150 0.104211 0.116648 0.121436 0.125713 0.131136 0.135176 0.140606 0.146003 0.157811 0.172746 0.177473 0.177982 0.181711 0.191398 0.200504 0.206847 0.223237 0.223530 0.228180 0.236419 0.238120 0.244938 0.249110 0.252514 0.255257 0.259096 0.262949 0.278113 0.287331 0.292605 0.300516 0.303170 0.310374 0.316536 0.321270 0.326179 0.330494 0.335251 0.342721 0.346197 0.348487 0.351819 0.356892 0.357983 0.368797 0.371884 0.377841 0.379594 0.387530 0.388139 0.400279 0.415594 0.422132 0.435494 0.438064 0.439977 0.456288 0.460647 0.489301 0.496088 0.502274 0.516683 0.518584 0.525244 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-0.00294 0.00543 -0.00225 -0.00070 0.01042 -0.00623 -0.00158 -0.11850 0.04791 -0.00057 1 Cl 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 N 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 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 Cl 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 N 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 0.74384 1.22401 0.97476 1.01004 1.08999 0.92934 1.78406 1.80136 1.80200 0.22875 0.22729 0.22784 0.68567 0.90700 0.90869 0.60461 0.92584 0.96555 1.13233 0.85951 0.94397 0.90708 1.04192 1.05937 1.34166 0.26380 0.36295 0.55298 1.13278 0.85881 0.99244 0.93146 1.04834 1.19281 1.03997 0.29477 0.35320 0.34938 1.13271 0.85888 0.98374 0.93978 0.95149 1.32753 1.02044 0.22090 0.42716 0.34702 1.15958 0.83039 0.87093 0.74944 0.91631 1.15178 0.90833 -0.09565 0.26056 0.27737 1.15912 0.83115 0.81959 0.73247 0.98405 0.96947 1.16063 0.14630 0.12368 0.44767 1.15965 0.83051 0.89150 0.65735 0.94733 0.99953 0.96168 0.10432 0.16536 0.26569 1.17434 0.81374 0.75088 0.47397 0.90218 0.92459 0.77698 -0.20169 -0.12737 0.19670 1.17429 0.81377 0.74798 0.46232 0.91002 0.90598 0.80530 -0.16472 -0.22960 0.21352 1.17429 0.81379 0.74707 0.48297 0.91817 0.89796 0.80562 -0.24270 -0.02938 0.20116 1.17432 0.81376 0.76062 0.41039 0.87565 0.91875 0.79925 0.06436 0.20163 0.19624 1.17436 0.81388 0.77239 0.30132 0.85681 0.91536 0.78704 0.03327 0.19841 0.17203 1.17433 0.81383 0.76015 0.38139 0.94329 0.77488 0.86479 -0.20679 -0.07486 0.20483 1.17436 0.81399 0.75133 0.55904 0.93891 0.91485 0.76624 0.15633 0.04441 0.23247 1.17433 0.81392 0.74874 0.57076 0.90502 0.95051 0.77112 0.02008 0.17269 0.21202 1.17436 0.81400 0.75032 0.56266 0.92210 0.92634 0.76992 0.12296 0.07087 0.24496 1.17437 0.81417 0.74094 0.62378 0.97125 0.73952 0.91386 0.22810 0.05760 0.12352 1.17435 0.81396 0.75205 0.59691 0.92586 0.93158 0.76795 0.13559 0.09360 0.20778 1.17443 0.81394 0.73878 0.69562 0.77875 0.93225 0.84046 -0.04930 -0.02076 0.24301 1.17442 0.81409 0.75608 0.53830 0.90597 0.94796 0.74941 -0.00910 0.14654 0.22378 1.17441 0.81411 0.75498 0.54473 0.92350 0.92666 0.75627 0.08844 0.04699 0.22737 1.17443 0.81429 0.74634 0.59509 0.92162 0.77093 0.88423 0.18453 0.07817 0.12645 0.51803 0.25307 0.51353 0.23702 0.51870 0.27896 0.49868 0.19334 0.50659 0.23212 0.51569 0.26817 0.50346 0.19543 0.51468 0.24614 0.51477 0.24643 0.51812 0.27015 0.51463 0.26720 0.47141 0.15539 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 Cl O O O N 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 -0.040629 -0.465574 -0.193959 -0.209652 -0.029038 -0.374131 0.017080 0.315667 0.361112 0.231057 -0.214981 -0.024871 0.364148 -0.351924 -0.339201 -0.358497 -0.387085 -0.399622 -0.147180 -0.247448 -0.257453 -0.296094 0.228901 0.249452 0.202333 0.307980 0.261297 0.216138 0.301106 0.239181 0.238800 0.211727 0.218170 0.373191 0.00000 -1.42720059e+00 3.37282378e+00 -6.70871997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6276 8.5729 -1.7052 9.4637 -122.7992 -146.8694 -136.5515 -9.3160 8.2848 2.2423 12.6075 -11.4627 -1.1448 -9.3160 8.2848 2.2423 -138.0214 208.2309 -37.3323 7.6757 36.9853 -39.9946 -11.9661 -12.5582 -35.2577 -9.6592 -4915.7835 -4671.2218 -452.3602 -237.4534 -304.3381 -352.9371 244.5190 -422.0962 211.8205 -1705.0479 -932.3847 -868.2652 47.2095 -49.2329 -40.1126 0 -1427.4105885 9.412E-9 3.062E-5 9.373366,-8.5222296,-0.8511363,-6.926229,6.1595786,1.6670699 C01 [X(C15H12Cl1N3O3)] -1.4272006 3.3728238 -0.670872 @ 0.000011527 0.000002216 0.000005918 -0.000001954 0.000035421 0.000032305 -0.000076188 0.000074595 0.000045801 0.000017749 0.000028968 -0.000010935 -0.000028186 -0.000038134 0.000000042 0.000014244 -0.000012280 0.000019841 0.000047707 -0.000165051 -0.000026820 0.000009337 -0.000012688 0.000000489 -0.000003964 -0.000019796 0.000006776 0.000010912 -0.000011019 0.000001668 0.000064410 0.000057362 0.000004846 -0.000015560 0.000010008 -0.000009192 -0.000072190 -0.000009490 -0.000037613 0.000008005 0.000007439 0.000005156 -0.000024710 0.000018514 -0.000007488 -0.000017816 0.000000109 0.000000367 -0.000005789 0.000034432 -0.000037317 -0.000004673 0.000087525 0.000013405 0.000052854 -0.000034447 0.000010268 0.000013161 0.000002764 -0.000001788 -0.000016367 0.000002244 -0.000000184 0.000043490 -0.000077135 0.000030470 0.000003060 0.000001763 0.000003086 -0.000007661 0.000005579 0.000007748 0.000001381 0.000000696 -0.000011243 -0.000008014 0.000000350 -0.000010040 -0.000005117 0.000010732 -0.000007575 0.000017515 0.000009133 -0.000013986 0.000001718 -0.000014168 0.000003118 -0.000001257 0.000003207 0.000008900 -0.000000416 0.000003431 -0.000004064 0.000014400 -0.000009775 -0.000004095 -0.000009805 0.000016413 0.000011411 -0.000031804 -0.000008918 -0.000029277 305.63179999999977 AuxInfo=1/0/N:20,21,14,16,17,22,15,18,19,8,10,9,13,11,12,1,6,5,7,2,3,4/E:(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1/rA:34ClOO1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s8;s5s9;s5s6s10;s7s11;s8;s9;s10;s6;s13;s1s15s18;s14;s16s20;s2s17;s14;s15;s16;s6;s17;s17;s18;s20;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000289037 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.63179999999977 0 1 AuxInfo=1/0/N:20,21,14,16,17,22,15,18,19,8,10,9,13,11,12,1,6,5,7,2,3,4/E:(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1/rA:34ClOO1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s8;s5s9;s5s6s10;s7s11;s8;s9;s10;s6;s13;s1s15s18;s14;s16s20;s2s17;s14;s15;s16;s6;s17;s17;s18;s20;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32155.inp" -scrdir="/scratch/" chk=000289037-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 000289037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 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| 0.000167 0.000044 0.123177 0.029266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.329908e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1850.5194503518 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 0 305.63179999999977 AuxInfo=1/0/N:20,21,14,16,17,22,15,18,19,8,10,9,13,11,12,1,6,5,7,2,3,4/E:(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1/rA:34ClOO1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s8;s5s9;s5s6s10;s7s11;s8;s9;s10;s6;s13;s1s15s18;s14;s16s20;s2s17;s14;s15;s16;s6;s17;s17;s18;s20;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.991014 0.000000 5.364614 4.869721 0.000000 6.287362 2.923774 2.279145 0.000000 6.030182 3.723182 4.020295 2.779148 0.000000 8.168734 3.724402 6.037544 4.472885 2.306048 0.000000 5.225626 4.079892 1.294313 1.291811 2.878274 4.956407 0.000000 5.321378 6.443674 6.063025 5.295850 2.873787 3.763188 5.024741 0.000000 4.114195 6.089840 4.789011 4.342698 2.481053 4.212521 3.835202 1.468905 0.000000 6.596666 5.640886 6.311020 5.167880 2.474326 2.484861 5.190401 1.438895 2.506972 0.000000 4.659345 4.775325 3.611858 2.949754 1.374082 3.581161 2.538140 2.487690 1.446657 2.829132 0.000000 6.837081 4.220196 5.353924 4.005775 1.344097 1.376839 4.221086 2.491775 2.837899 1.473194 2.353735 0.000000 4.086896 4.938714 2.368613 2.384686 2.428230 4.731966 1.474882 3.795038 2.466036 4.267780 1.438757 3.662735 0.000000 5.572707 7.825415 7.313678 6.664848 4.299461 4.941819 6.329580 1.426419 2.539237 2.460190 3.819021 3.793790 5.002278 0.000000 2.784713 7.214536 5.000095 5.053662 3.753123 5.624901 4.286449 2.539848 1.418635 3.827437 2.477605 4.253006 2.813033 3.013258 0.000000 7.795204 6.485994 7.703315 6.452026 3.774734 2.960655 6.575235 2.474090 3.810393 1.424306 4.252800 2.543785 5.691230 2.818343 5.012246 0.000000 8.732388 2.493670 5.623261 3.957167 2.720758 1.475855 4.666096 4.971335 5.088767 3.844938 4.090880 2.481306 4.892248 6.259692 6.437027 4.435864 0.000000 2.785801 6.281058 2.793925 3.541072 3.725182 6.020701 2.446792 4.330046 2.861942 5.156432 2.492248 4.843424 1.404391 5.263921 2.457521 6.554708 6.279915 0.000000 1.819181 7.279190 4.177582 4.722481 4.211486 6.365843 3.738536 3.811393 2.444641 4.949764 2.840180 5.049651 2.411338 4.413817 1.401679 6.241690 6.917338 1.407442 0.000000 6.941728 8.435318 8.522309 7.683090 5.141614 5.184033 7.486635 2.464901 3.821635 2.837854 4.950671 4.310305 6.243015 1.401548 4.414449 2.439662 6.622075 6.623561 5.814410 0.000000 7.950576 7.845258 8.697937 7.594863 4.934164 4.361225 7.596778 2.857001 4.325496 2.460064 5.130235 3.823909 6.537837 2.446551 5.254671 1.401947 5.836678 7.184491 6.608483 1.420660 0.000000 8.872793 1.455504 5.521177 3.452775 3.143792 2.533545 4.497475 5.535494 5.481707 4.547737 4.369549 3.214665 4.943756 6.844173 6.750268 5.216586 1.564140 6.327554 7.089309 7.289006 6.578688 0.000000 4.900284 8.558572 7.475114 7.077678 4.959646 5.908495 6.590204 2.188985 2.779289 3.457731 4.206617 4.677150 5.166980 1.093806 2.696200 3.911919 7.157776 5.131205 4.050165 2.152473 3.429448 7.678398 0.000000 2.882929 8.204093 6.060056 6.128073 4.662621 6.316970 5.377600 2.801103 2.191985 4.225106 3.477295 4.947618 3.905093 2.716786 1.092743 5.195575 7.272766 3.432171 2.152732 4.064284 5.141569 7.639122 2.034759 0.000000 8.765356 6.262878 8.144186 6.720801 4.135388 2.668376 7.007550 3.474083 4.699887 2.196350 4.893547 2.797409 6.310612 3.913961 5.983122 1.095926 4.075456 7.312397 7.144240 3.423669 2.149904 4.909608 5.007332 6.245562 0.000000 8.892149 4.493009 7.046475 5.473322 3.236576 1.017586 5.962246 4.093031 4.828718 2.674971 4.420615 2.079487 5.659289 5.063399 6.242042 2.618692 2.164645 6.899558 7.118673 5.024417 3.976151 3.191262 6.107026 6.812504 1.987556 0.000000 8.247674 2.505012 4.801121 3.456751 2.481795 2.104131 3.995530 5.018442 4.887838 4.100196 3.749308 2.672289 4.346151 6.372026 6.141808 4.913739 1.102946 5.714752 6.464505 6.904110 6.279157 2.167624 7.177250 7.046184 4.724007 2.936727 0.000000 9.767569 3.035119 6.544234 4.950297 3.767633 2.097965 5.673587 5.811336 6.066380 4.570823 5.136347 3.350185 5.950505 7.018662 7.432736 4.898593 1.103710 7.331742 7.955778 7.220107 6.280395 2.218658 7.971386 8.228174 4.323253 2.342060 1.791630 0.000000 2.939951 6.675713 2.506893 3.793293 4.592156 6.895152 2.631653 5.422334 3.954440 6.215223 3.475021 5.796615 2.167512 6.338037 3.453102 7.623067 6.986413 1.092580 2.191465 7.706345 8.276110 6.933778 6.148147 4.337175 8.349706 7.816825 6.340160 8.025075 0.000000 7.368423 9.520498 9.465179 8.706789 6.211284 6.258407 8.460887 3.453546 4.703237 3.932824 5.931527 5.405191 7.161765 2.166276 5.065458 3.431118 7.705472 7.405703 6.457770 1.094970 2.183749 8.364087 2.472476 4.506517 4.323210 6.044116 7.992323 8.275817 8.467671 0.000000 8.993783 8.577986 9.742192 8.566256 5.903928 5.023894 8.631025 3.951722 5.420176 3.451617 6.194256 4.710903 7.611725 3.437395 6.327452 2.170027 6.482138 8.278755 7.691377 2.186266 1.094738 7.243945 4.328968 6.153697 2.472216 4.450491 7.018568 6.782002 9.370195 2.516828 0.000000 9.886353 2.050495 6.570088 4.456251 4.153860 3.100590 5.561190 6.310229 6.409645 5.208060 5.387801 4.002985 6.011919 7.537018 7.704698 5.640032 2.210255 7.383080 8.106992 7.826681 6.978290 1.103448 8.425376 8.545552 5.156737 3.466605 3.025760 2.399425 7.990961 8.873373 7.513384 0.000000 8.153181 2.125910 5.328458 3.151460 2.715220 2.559838 4.163301 4.866091 4.788470 4.015116 3.773680 2.831251 4.404610 6.141844 6.017014 4.774155 2.188233 5.728853 6.394674 6.647867 6.058564 1.107329 6.927145 6.874321 4.634035 3.256267 2.741282 3.052345 6.391851 7.702936 6.785008 1.799216 0.000000 8.124752 0.995945 3.888196 1.958760 3.257412 3.868468 3.113152 6.059406 5.504380 5.453596 4.118532 4.046525 4.078213 7.467928 6.520712 6.476009 2.818249 5.382330 6.455108 8.223759 7.792130 2.009357 8.107169 7.550892 6.417741 4.769327 2.528180 3.579066 5.717123 9.303586 8.618019 2.866029 2.297454 0.000000 C15H12ClN3O3 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 0 305.63179999999977 AuxInfo=1/0/N:20,21,14,16,17,22,15,18,19,8,10,9,13,11,12,1,6,5,7,2,3,4/E:(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1/rA:34ClOO1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s8;s5s9;s5s6s10;s7s11;s8;s9;s10;s6;s13;s1s15s18;s14;s16s20;s2s17;s14;s15;s16;s6;s17;s17;s18;s20;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808089 0.2318588 0.1298590 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= 11187 LenP2D= 35876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.95D-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= 241 241 242 242 242 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1426.97644101438 -1426.50060852462 0.475832489758 -1427.01623145938 -0.515622934764 -1425.26980395047 1.746427508916 -1427.30153986906 -2.031735918591 -1427.14305762077 0.158482248294 -1427.38505004349 -0.241992422727 -1427.40653576895 -0.021485725452 -1427.40975335364 -0.003217584695 -1427.41050754130 -0.000754187660 -1427.41054859493 -0.000041053627 -1427.41055591322 -0.000007318290 -1427.41055815444 -0.000002241224 -1427.41065059753 -0.000092443088 -1427.41065100730 -0.000000409767 -1427.41065042988 0.000000577416 -1427.41065095409 -0.000000524205 -1427.41065122166 -0.000000267579 -1427.41065122416 -0.000000002499 -1427.41065122431 -0.000000000144 -1427.41065122432 -0.000000000014 -1427.41065122434 -0.000000000021 -1427.41065122 22 1.421657992428e+03 -7.050738654243e+03 2.351150560239e+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=516226639. 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= 1.25D+03 1.57D+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= 5.72D+02 6.80D+00. 102 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.84D+00 2.51D-01. 102 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.76D-03 5.76D-03. 90 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.95D-07 4.74D-05. 23 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 7.51D-11 7.97D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.27D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 524 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.420 -21.293 292.020 1.467 8.265 92.054 732.171 -85.386 610.657 -15.411 32.410 166.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3361.600S Mon Apr 9 13:46:25 2018 -100.71912 -18.80288 -18.80119 -18.73619 -14.21299 -14.04976 -14.00665 -10.00697 -9.98868 -9.98191 -9.98081 -9.95848 -9.95603 -9.95469 -9.94970 -9.94758 -9.94609 -9.94134 -9.94105 -9.94004 -9.93785 -9.93561 -9.19809 -7.02403 -7.00999 -7.00970 -1.10973 -0.95343 -0.92138 -0.90546 -0.86269 -0.82869 -0.81601 -0.78535 -0.75919 -0.72756 -0.71473 -0.69544 -0.67216 -0.65500 -0.61548 -0.60605 -0.58433 -0.56532 -0.54997 -0.53538 -0.51134 -0.49795 -0.48728 -0.47426 -0.46525 -0.46044 -0.45049 -0.44891 -0.43011 -0.42697 -0.41986 -0.41684 -0.40895 -0.40432 -0.39667 -0.37886 -0.37638 -0.36996 -0.36173 -0.34978 -0.34649 -0.33651 -0.32529 -0.31435 -0.29407 -0.28572 -0.27394 -0.26980 -0.26628 -0.25915 -0.25013 -0.24668 -0.23558 -0.21998 -0.21273 -0.19534 -0.13889 -0.09858 -0.09620 -0.06043 -0.03668 -0.03112 0.00442 0.02161 0.05208 0.05849 0.06747 0.07445 0.09476 0.09912 0.10420 0.11663 0.12142 0.12570 0.13113 0.13516 0.14060 0.14599 0.15777 0.17273 0.17744 0.17797 0.18169 0.19138 0.20046 0.20682 0.22320 0.22347 0.22810 0.23640 0.23808 0.24492 0.24905 0.25247 0.25521 0.25905 0.26291 0.27806 0.28731 0.29254 0.30049 0.30314 0.31035 0.31653 0.32125 0.32616 0.33045 0.33525 0.34272 0.34620 0.34846 0.35179 0.35690 0.35795 0.36879 0.37186 0.37781 0.37958 0.38752 0.38812 0.40027 0.41557 0.42212 0.43547 0.43804 0.43995 0.45629 0.46063 0.48927 0.49605 0.50219 0.51669 0.51857 0.52525 0.53159 0.55103 0.56160 0.57031 0.57568 0.58200 0.60083 0.61074 0.61222 0.62231 0.63574 0.64377 0.65318 0.66056 0.67767 0.68634 0.69211 0.70029 0.71041 0.72741 0.74055 0.76514 0.78127 0.79616 0.81775 0.82743 0.84219 0.85304 0.87695 0.88417 0.89439 0.91828 0.93347 0.93582 0.93915 0.95791 0.96191 0.97077 0.98598 1.00342 1.01701 1.02771 1.05619 1.08201 1.08940 1.09888 1.12729 1.12990 1.15197 1.15894 1.18863 1.20696 1.21784 1.22612 1.26041 1.28813 1.31727 1.34095 1.36844 1.41181 1.47199 1.47595 1.55783 1.57892 1.68787 1.73371 5.86090 5.89516 5.89837 8.81460 22.22204 22.41834 22.48572 22.48865 22.54025 22.55819 22.58869 22.60990 22.62285 22.64563 22.67988 22.69510 22.71941 22.75085 22.77519 31.33391 31.49729 31.58005 41.45480 41.52530 41.54269 217.71937 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 Cl O O O N 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 -0.040616 -0.465588 -0.193952 -0.209656 -0.028875 -0.374037 0.017092 0.315664 0.361123 0.231160 -0.215265 -0.025034 0.364165 -0.351921 -0.339137 -0.358700 -0.387118 -0.399658 -0.147181 -0.247396 -0.257425 -0.296026 0.228934 0.249451 0.202397 0.307988 0.261329 0.216135 0.301108 0.239169 0.238797 0.211723 0.218162 0.373189 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 Cl O O O N N N C C C C C C C C C C C C C C C -0.040616 -0.092399 -0.193952 -0.209656 -0.028875 -0.066049 0.017092 0.315664 0.361123 0.231160 -0.215265 -0.025034 0.364165 -0.122987 -0.089686 -0.156303 0.090346 -0.098550 -0.147181 -0.008226 -0.018629 0.133859 0.00000 -5.95520061e-01 3.67460495e+00 -8.23989423e-02 3.20420386e+02 -2.12927654e+01 2.92020332e+02 1.46653360e+00 8.26492572e+00 9.20535415e+01 -0.0005 0.0018 0.0020 2.2933 3.3813 8.7513 27.9201 55.5201 58.4369 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 27.9157 55.5120 58.4328 73.8105 79.9828 95.7610 125.7827 141.1389 155.0983 163.2938 174.5177 198.0666 246.5668 257.0863 310.0589 317.2784 341.3776 358.1162 381.3917 394.2273 406.2121 440.8984 452.7005 480.8288 488.3949 503.0260 524.7915 571.4491 581.9632 611.4141 632.4826 645.4206 665.6575 688.5897 701.0260 718.9950 748.2340 770.4627 775.8963 795.2543 823.3526 856.9336 869.3226 886.1143 890.0028 902.1491 953.1292 987.1847 995.2080 999.4559 1018.8295 1041.2786 1047.7774 1059.2905 1096.1279 1118.6403 1149.7361 1185.5288 1191.4149 1198.0309 1218.7046 1256.8834 1271.4917 1296.8898 1309.5569 1317.9709 1337.7498 1351.3274 1365.4183 1371.8246 1376.4397 1390.9090 1416.6927 1426.1952 1436.7030 1447.2979 1461.6230 1475.3801 1506.6507 1534.5626 1547.3771 1585.0601 1597.4880 1620.8982 2990.7276 3024.6583 3066.2296 3098.5569 3127.6412 3142.2641 3157.5025 3170.6656 3175.4282 3187.7848 3472.2002 3598.7706 8.3447 5.7073 7.2360 6.1909 3.5875 5.3592 6.0182 4.7124 7.7430 5.3354 5.6876 5.5538 4.3157 4.9228 4.3556 11.2352 6.2435 3.0719 4.0758 3.8618 3.7259 4.6554 2.0808 6.0330 6.1785 5.2157 3.9070 3.6360 1.0746 6.1283 6.3274 5.3004 4.2018 9.6362 6.4963 6.5882 2.8484 1.7413 1.8318 3.1989 4.6414 8.9104 1.7183 1.7218 3.9506 1.4704 1.3946 5.2094 1.3549 5.0184 4.5731 4.6224 1.8316 2.2083 2.3177 2.1205 2.2687 1.3185 1.3871 1.7629 3.3495 1.6912 1.4283 2.0050 1.9226 1.5505 1.7928 7.9299 1.2808 4.1430 1.1941 4.3823 3.4483 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