Gaussian 09 GINC-KIMIK2155 CBGUSER 000151023 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.12809999999985 0 1 AuxInfo=1/0/N:11,12,14,13,8,9,16,10,15,18,17,7,6,2,4,5,1,3/E:(1,2)/CRV:9.3,10.3,11.3,14.1,16.1,18.1/rA:38OO1O1OO1NNCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;;s13;s2s6s13;s7s14;s1s3s10;s4s5s16;s8;s8;s9;s10;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s7;s7;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6147.inp" -scrdir="/scratch/" chk=000151023.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151023 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 16 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 16 16 17 37 15 17 18 38 18 10 15 23 16 35 36 9 10 19 20 11 12 21 17 22 24 25 26 27 28 29 14 15 30 31 16 32 33 18 34 1.3545 0.9808 1.228 1.2262 1.3586 0.981 1.2248 1.4446 1.3874 1.0155 1.4649 1.0199 1.0196 1.5457 1.5361 1.0991 1.0986 1.527 1.5333 1.0973 1.5205 1.0981 1.0967 1.0945 1.0927 1.0957 1.0946 1.0952 1.5301 1.5193 1.0962 1.0956 1.5327 1.0981 1.0987 1.5179 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 10 10 15 16 16 35 9 9 9 10 10 19 8 8 8 11 11 12 6 6 6 8 8 17 9 9 9 24 24 25 9 9 9 27 27 28 14 14 14 15 15 30 13 13 13 16 16 32 2 2 6 7 7 7 14 14 18 1 1 3 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 16 16 16 17 17 17 18 18 18 37 38 15 23 23 35 36 36 10 19 20 19 20 20 11 12 21 12 21 21 8 17 22 17 22 22 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 6 13 13 14 18 34 18 34 34 3 10 10 5 16 16 111.9628 111.8714 122.822 117.6296 118.9858 109.8933 109.3983 105.7488 117.6871 107.804 108.4868 108.3257 108.6277 105.2144 113.8466 109.2198 107.3941 109.4096 108.1905 108.6456 112.2625 113.1612 106.0939 112.9365 108.0271 103.6023 109.2802 111.461 113.3974 106.9836 105.8264 109.5446 110.1592 112.3394 110.959 107.3584 107.5292 108.3082 112.4179 109.2089 110.9249 109.8919 106.4584 107.8142 112.8474 108.9733 108.6825 109.6913 110.0436 106.3884 125.1723 123.2671 111.5593 109.5134 106.6541 108.491 111.3098 111.4705 109.2469 122.2662 114.5259 123.155 122.6492 112.2652 125.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 15 15 15 23 23 23 10 10 23 23 35 35 35 36 36 36 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 6 6 8 8 22 22 15 15 15 30 30 30 31 31 31 14 14 30 30 31 31 13 13 13 32 32 32 33 33 33 7 7 14 14 34 34 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 18 18 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 3 10 5 16 8 17 22 8 17 22 2 13 2 13 14 18 34 14 18 34 11 12 21 11 12 21 11 12 21 6 17 22 6 17 22 6 17 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 16 32 33 16 32 33 16 32 33 2 6 2 6 2 6 7 18 34 7 18 34 7 18 34 4 5 4 5 4 5 0.9532 178.3852 0.33 179.12 146.7392 -83.9784 28.955 -41.9599 87.3226 -159.7441 0.0032 -179.6037 -171.1852 9.2079 -55.2408 65.3197 -177.1097 60.445 -178.9946 -61.424 63.5532 -59.0545 -176.7016 -59.2289 178.1634 60.5163 -172.682 64.7103 -52.9369 -51.5053 179.0957 65.1248 71.0113 -58.3877 -172.3586 -175.1991 55.4018 -58.569 162.3487 44.3128 -79.8654 -75.1478 166.8163 42.6381 43.0548 -74.9811 160.8408 -172.4037 67.9616 -53.4434 62.3713 -57.2634 -178.6684 -55.547 -175.1817 63.4133 -4.1673 173.239 124.77 -57.8237 -118.6065 58.7998 177.0176 54.9106 -60.6336 54.7757 -67.3313 177.1245 -63.9137 173.9793 58.4351 30.3791 -150.0052 152.2335 -28.1508 -91.2703 88.3454 179.9862 62.3013 -59.9504 -58.3113 -175.9962 61.752 58.404 -59.2809 178.4673 148.0471 -33.1978 -92.5513 86.2038 30.9765 -150.2684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9625 LenP2D= 30601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.30D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00184 0.00223 0.00312 0.00339 0.00430 0.00469 0.00495 0.00544 0.00660 0.01009 0.01466 0.01947 0.02242 0.02293 0.02315 0.03273 0.03400 0.03464 0.03786 0.03978 0.04117 0.04250 0.04569 0.04699 0.04821 0.04846 0.04999 0.05310 0.05377 0.05459 0.05498 0.05538 0.05612 0.05717 0.06029 0.06754 0.06879 0.08611 0.08927 0.09280 0.12479 0.12639 0.12869 0.15150 0.15677 0.15857 0.15970 0.15997 0.16012 0.16018 0.16029 0.16036 0.16133 0.16160 0.17460 0.17758 0.18131 0.18709 0.19306 0.20084 0.22066 0.22334 0.23791 0.24260 0.24828 0.25138 0.25309 0.26190 0.27256 0.28028 0.29156 0.29349 0.29461 0.29984 0.30617 0.30943 0.31286 0.32700 0.33721 0.33818 0.33853 0.33873 0.33924 0.34023 0.34085 0.34126 0.34153 0.34218 0.34258 0.34287 0.34483 0.35010 0.36837 0.38717 0.40010 0.43553 0.44361 0.45198 0.45230 0.47077 0.49609 0.51250 0.51544 0.53601 0.86400 0.91920 0.93065 RFO step: Lambda=-3.56496340D-08. 1 2 3 0.00229110 0.00000313 0.00000000 0.00000103 0.00000006 0.00000006 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 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 2.66059 1.88038 2.40339 2.35674 2.64732 1.88288 2.36224 2.77366 2.61752 1.93069 2.77344 1.93586 1.93093 2.94130 2.96065 2.09531 2.09396 2.92545 2.92560 2.10099 2.88966 2.08777 2.09022 2.09093 2.08434 2.08907 2.08958 2.09095 2.91880 2.89322 2.09353 2.09211 2.96887 2.09363 2.08838 2.88391 2.09359 1.90737 1.90380 2.13744 2.04786 2.08680 1.98816 2.00486 1.99467 2.03823 1.91384 1.88019 1.89165 1.86252 1.87014 1.99256 1.95887 1.82141 1.93374 1.86977 1.87816 2.00429 1.94117 1.86274 1.87765 1.90066 1.87302 1.92113 1.94791 1.93991 1.88227 1.87419 1.89598 1.92620 1.93847 1.94731 1.87271 1.88226 1.89436 1.94640 1.92851 1.91173 1.93415 1.88348 1.85674 2.00162 1.90342 1.91119 1.85761 1.92325 1.86085 2.13170 2.14128 2.00963 1.98406 1.86995 1.92587 1.92275 1.88372 1.87480 2.12850 1.95790 2.19524 2.12954 1.95814 2.19530 -0.01202 -3.09716 -0.00458 3.11629 1.95014 -2.19562 -0.15795 -1.35181 0.78561 2.82329 -0.07746 3.09995 -3.05525 0.12217 -1.58087 0.54754 2.58338 0.76737 2.89578 -1.35157 1.23515 -0.98392 -3.01260 -0.92449 3.13962 1.11095 -2.95414 1.10997 -0.91870 -1.32294 2.78893 0.76419 0.84801 -1.32330 2.93515 2.85695 0.68564 -1.33910 2.93753 0.84813 -1.27146 -1.11368 3.08011 0.96052 0.93028 -1.15912 3.00448 -2.95729 1.25119 -0.86491 1.07570 -0.99901 -3.11511 -0.96310 -3.03780 1.12927 -0.39895 2.80168 1.81000 -1.27255 -2.43034 0.77030 -3.04441 1.15798 -0.87216 1.07931 -1.00149 -3.03163 -0.96065 -3.04144 1.21160 0.63956 -2.53808 2.79583 -0.38180 -1.46088 1.64467 -2.91850 1.26582 -0.77622 -0.81225 -2.91112 1.33002 1.19883 -0.90004 -2.94208 2.71893 -0.44432 -1.39789 1.72204 0.64969 -2.51356 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 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0.00038 0.00037 0.00036 0.00041 0.00039 0.00038 0.00014 0.00015 0.00020 0.00010 0.00011 0.00016 0.00018 0.00019 0.00023 -0.00008 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00015 -0.00015 -0.00015 0.00057 0.00040 0.00060 0.00043 0.00059 0.00042 -0.00158 -0.00159 -0.00160 -0.00160 -0.00161 -0.00162 -0.00158 -0.00159 -0.00160 0.00039 0.00049 0.00034 0.00043 0.00035 0.00044 -0.00089 -0.00095 -0.00092 -0.00091 -0.00098 -0.00094 -0.00096 -0.00102 -0.00099 -0.00030 -0.00042 -0.00024 -0.00036 -0.00028 -0.00040 -0.00015 -0.00001 0.00003 0.00006 -0.00002 0.00001 0.00005 0.00002 -0.00001 0.00000 -0.00017 -0.00010 -0.00009 -0.00010 -0.00001 0.00002 0.00000 0.00009 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00003 -0.00003 0.00009 -0.00004 0.00007 0.00028 0.00032 0.00037 0.00000 -0.00002 0.00004 0.00000 -0.00006 0.00004 -0.00005 0.00002 0.00000 -0.00004 0.00008 0.00000 0.00008 -0.00017 0.00007 -0.00002 0.00005 -0.00001 0.00002 0.00007 -0.00009 -0.00003 -0.00003 0.00006 -0.00005 -0.00001 0.00003 -0.00005 0.00002 0.00006 -0.00008 -0.00007 0.00009 0.00012 -0.00001 -0.00005 0.00014 0.00000 0.00011 -0.00001 -0.00017 -0.00009 0.00002 -0.00012 0.00011 0.00000 0.00003 -0.00001 0.00006 -0.00004 -0.00002 0.00008 -0.00008 0.00001 -0.00003 0.00006 -0.00003 0.00014 -0.00007 0.00011 0.00002 -0.00056 -0.00066 -0.00073 0.00024 0.00014 0.00007 0.00027 -0.00010 -0.00054 -0.00091 0.00042 0.00051 0.00049 0.00164 0.00173 0.00171 -0.00024 -0.00015 -0.00017 -0.00022 -0.00014 -0.00015 -0.00029 -0.00020 -0.00021 0.00052 0.00070 0.00070 0.00050 0.00068 0.00067 0.00051 0.00070 0.00069 -0.00121 -0.00123 -0.00129 -0.00126 -0.00128 -0.00134 -0.00124 -0.00126 -0.00132 -0.00055 -0.00046 -0.00055 -0.00047 -0.00037 -0.00046 -0.00054 -0.00044 -0.00053 -0.00073 -0.00095 -0.00076 -0.00098 -0.00071 -0.00094 -0.00265 -0.00273 -0.00269 -0.00270 -0.00278 -0.00274 -0.00266 -0.00274 -0.00269 0.00158 0.00196 0.00152 0.00190 0.00153 0.00191 -0.00131 -0.00138 -0.00136 -0.00123 -0.00130 -0.00128 -0.00142 -0.00150 -0.00147 -0.00051 -0.00060 -0.00046 -0.00056 -0.00049 -0.00059 2.66044 1.88038 2.40343 2.35680 2.64730 1.88289 2.36229 2.77367 2.61752 1.93070 2.77328 1.93577 1.93084 2.94120 2.96064 2.09534 2.09396 2.92555 2.92563 2.10097 2.88964 2.08775 2.09023 2.09091 2.08436 2.08909 2.08957 2.09094 2.91880 2.89317 2.09355 2.09210 2.96887 2.09364 2.08838 2.88385 2.09360 1.90740 1.90377 2.13753 2.04781 2.08686 1.98845 2.00518 1.99504 2.03822 1.91382 1.88023 1.89165 1.86246 1.87018 1.99251 1.95889 1.82141 1.93369 1.86985 1.87816 2.00437 1.94100 1.86281 1.87764 1.90072 1.87301 1.92115 1.94798 1.93982 1.88224 1.87416 1.89604 1.92615 1.93846 1.94733 1.87266 1.88227 1.89442 1.94632 1.92844 1.91182 1.93427 1.88348 1.85669 2.00176 1.90342 1.91130 1.85759 1.92308 1.86076 2.13171 2.14116 2.00974 1.98406 1.86998 1.92586 1.92281 1.88368 1.87478 2.12858 1.95782 2.19526 2.12951 1.95820 2.19527 -0.01188 -3.09723 -0.00448 3.11630 1.94957 -2.19629 -0.15868 -1.35157 0.78575 2.82336 -0.07719 3.09985 -3.05578 0.12126 -1.58045 0.54805 2.58387 0.76901 2.89751 -1.34986 1.23491 -0.98408 -3.01276 -0.92471 3.13948 1.11080 -2.95443 1.10977 -0.91892 -1.32242 2.78963 0.76489 0.84851 -1.32262 2.93582 2.85747 0.68634 -1.33841 2.93632 0.84690 -1.27275 -1.11494 3.07883 0.95918 0.92904 -1.16037 3.00316 -2.95784 1.25074 -0.86546 1.07524 -0.99938 -3.11557 -0.96364 -3.03825 1.12874 -0.39968 2.80073 1.80925 -1.27353 -2.43105 0.76936 -3.04706 1.15525 -0.87486 1.07661 -1.00427 -3.03437 -0.96330 -3.04418 1.20890 0.64114 -2.53611 2.79736 -0.37990 -1.45935 1.64658 -2.91981 1.26444 -0.77758 -0.81348 -2.91242 1.32875 1.19741 -0.90153 -2.94355 2.71843 -0.44492 -1.39835 1.72149 0.64920 -2.51415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.009591 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.581080e-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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 16 16 17 37 15 17 18 38 18 10 15 23 16 35 36 9 10 19 20 11 12 21 17 22 24 25 26 27 28 29 14 15 30 31 16 32 33 18 34 1.4079 0.9951 1.2718 1.2471 1.4009 0.9964 1.25 1.4678 1.3851 1.0217 1.4676 1.0244 1.0218 1.5565 1.5667 1.1088 1.1081 1.5481 1.5482 1.1118 1.5291 1.1048 1.1061 1.1065 1.103 1.1055 1.1058 1.1065 1.5446 1.531 1.1078 1.1071 1.5711 1.1079 1.1051 1.5261 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 10 10 15 16 16 35 9 9 9 10 10 19 8 8 8 11 11 12 6 6 6 8 8 17 9 9 9 24 24 25 9 9 9 27 27 28 14 14 14 15 15 30 13 13 13 16 16 32 2 2 6 7 7 7 14 14 18 1 1 3 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 16 16 16 17 17 17 18 18 18 37 38 15 23 23 35 36 36 10 19 20 19 20 20 11 12 21 12 21 21 8 17 22 17 22 22 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 6 13 13 14 18 34 18 34 34 3 10 10 5 16 16 109.2843 109.0797 122.4664 117.3335 119.5647 113.9134 114.8703 114.2863 116.7818 109.6549 107.727 108.3835 106.7145 107.1512 114.1653 112.2352 104.3589 110.7951 107.13 107.6106 114.8376 111.2209 106.7273 107.5816 108.9 107.3163 110.0727 111.6071 111.1487 107.846 107.3829 108.6315 110.3631 111.0663 111.5725 107.2984 107.8454 108.5391 111.5204 110.4955 109.5342 110.8187 107.9156 106.3834 114.6843 109.0579 109.5033 106.433 110.1944 106.6188 122.1372 122.6862 115.1431 113.6785 107.1404 110.3442 110.1657 107.9292 107.4183 121.9543 112.1792 125.7781 122.0136 112.1931 125.7814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 38 38 15 15 15 23 23 23 10 10 23 23 35 35 35 36 36 36 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 6 6 8 8 22 22 15 15 15 30 30 30 31 31 31 14 14 30 30 31 31 13 13 13 32 32 32 33 33 33 7 7 14 14 34 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 17 17 18 18 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 3 10 5 16 8 17 22 8 17 22 2 13 2 13 14 18 34 14 18 34 11 12 21 11 12 21 11 12 21 6 17 22 6 17 22 6 17 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 16 32 33 16 32 33 16 32 33 2 6 2 6 2 6 7 18 34 7 18 34 7 18 34 4 5 4 5 4 -0.6887 -177.4542 -0.2626 178.55 111.7346 -125.8 -9.0498 -77.453 45.0123 161.7625 -4.4381 177.6143 -175.0528 6.9997 -90.5771 31.372 148.0167 43.9669 165.916 -77.4393 70.769 -56.3747 -172.6091 -52.9695 179.8868 63.6525 -169.2598 63.5965 -52.6379 -75.7991 159.7939 43.7849 48.5875 -75.8195 168.1715 163.6913 39.2843 -76.7246 168.3079 48.5942 -72.8496 -63.8089 176.4774 55.0336 53.3012 -66.4125 172.1438 -169.44 71.688 -49.5559 61.6332 -57.2388 -178.4827 -55.1813 -174.0534 64.7027 -22.8584 160.5246 103.7056 -72.9115 -139.248 44.1349 -174.4319 66.3473 -49.9714 61.8397 -57.3812 -173.6998 -55.041 -174.2618 69.4195 36.6439 -145.4211 160.1893 -21.8757 -83.7023 94.2327 -167.2176 72.5263 -44.4741 -46.5387 -166.7948 76.2048 68.6879 -51.5682 -168.5686 155.7834 -25.4576 -80.0931 98.6658 37.2245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 240.12809999999985 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7.811330 8.933182 2.473335 8.112850 2.498036 3.912791 1.529145 4.755754 4.351413 4.776361 5.771949 3.604259 7.148240 0.000000 7.770148 4.868538 9.086714 1.400901 1.250045 5.645055 2.408970 7.820884 7.720882 6.988747 6.608554 8.044548 3.214668 2.539740 4.526799 1.526099 7.979549 0.000000 3.269737 4.486191 3.639851 7.245703 8.793795 2.728166 8.793226 1.108793 2.193850 2.186256 2.806887 3.530317 4.899663 6.319187 3.908138 7.511100 2.852517 7.851537 0.000000 3.565503 4.676040 2.706291 8.466427 9.704655 3.445796 9.560725 1.108076 2.168110 2.163559 3.525190 2.823346 5.824677 7.034547 4.503856 8.419888 2.523127 8.862232 1.783784 0.000000 5.462804 4.974196 4.995940 8.088925 9.352118 4.292965 9.886979 2.125319 1.111795 3.542069 2.155584 2.162035 6.116084 7.380232 4.959692 8.631990 4.581944 8.662207 2.472800 2.366727 0.000000 3.256566 2.371514 2.701396 6.970634 7.763929 2.075650 7.370771 2.190089 2.796710 1.104798 3.528504 2.697459 4.048887 4.896996 2.537772 6.418201 2.136481 7.014344 3.086228 2.596449 3.770801 0.000000 2.323599 3.231052 3.935039 5.326981 6.803933 1.021678 6.268991 3.003075 3.957375 2.138983 3.840804 4.839294 2.591516 3.949440 2.087803 5.053537 2.688567 5.722982 2.797708 3.856258 4.781573 2.975183 0.000000 6.475958 4.339956 6.524646 6.394621 7.532732 4.377608 8.633097 3.544570 2.189837 4.354326 1.106096 2.825593 5.203767 6.331926 4.423380 7.359988 5.792256 7.019680 3.767769 4.324576 2.444322 4.422636 4.923379 0.000000 5.249397 4.212279 5.810114 5.794033 7.362228 3.365742 8.130188 2.804388 2.209608 3.592768 1.106474 3.521500 4.391813 5.786251 3.779757 6.746500 4.884073 6.589982 2.551161 3.773379 2.554308 4.089034 3.598765 1.788257 0.000000 5.246454 2.668968 5.561212 5.177096 6.271684 2.826687 7.011731 2.980975 2.201192 3.150540 1.102987 2.770338 3.493813 4.618712 2.654999 5.757988 4.664938 5.639653 3.303620 3.980154 3.085657 3.196362 3.480326 1.780169 1.794623 0.000000 6.592724 4.380115 5.721764 8.144748 8.814001 4.914485 9.511257 3.527767 2.193165 4.210671 2.811740 1.105487 6.257455 7.121911 4.985191 8.460819 5.451768 8.402405 4.360607 3.765170 2.468234 3.755172 5.754723 2.637892 3.841961 3.120140 0.000000 5.356676 2.768833 4.596000 7.195475 7.756952 3.574771 8.061843 2.937766 2.202310 2.938868 2.787327 1.105759 4.903299 5.646582 3.503261 7.094594 4.221367 7.271170 3.920135 3.354000 3.093587 2.218929 4.537555 3.172404 3.798037 2.551637 1.780945 0.000000 5.515007 4.356104 4.197067 8.762983 9.500483 4.477421 9.696045 2.771804 2.209248 3.337184 3.521874 1.106484 6.333964 7.222560 4.866586 8.697169 4.213626 8.944201 3.803635 2.574268 2.549545 2.828672 5.302469 3.843062 4.386160 3.794701 1.787766 1.795839 0.000000 4.177218 3.335298 5.850819 3.451361 4.855499 2.559547 4.176720 5.001849 5.542740 4.011035 4.912579 6.214241 1.107847 2.193459 2.185642 2.901218 4.658705 3.686977 4.868687 5.952963 6.472294 4.441390 2.249791 5.808476 4.693472 4.167127 6.963656 5.629426 6.876830 0.000000 5.329744 2.924655 6.609564 2.428249 3.869214 2.988147 4.249834 5.016398 5.036808 4.341556 4.021856 5.623863 1.107096 2.180567 2.147679 2.833514 5.445147 2.869184 4.985174 6.083489 5.959349 4.577611 3.088539 4.683185 3.919770 3.140338 6.137375 5.028275 6.496668 1.773382 0.000000 5.332425 3.174628 6.440993 4.152026 4.250170 3.836365 2.662889 6.299227 6.710902 4.960224 6.252961 6.829166 2.175005 1.107904 2.831826 2.163441 5.510597 3.457801 6.553237 7.111250 7.788273 4.856653 4.041479 7.033450 6.426179 5.267384 7.542003 5.927391 7.396524 2.503064 3.088999 0.000000 6.203551 2.580923 7.013464 3.497594 3.211898 4.057483 2.886272 6.215375 6.202171 5.121364 5.516111 6.165095 2.178699 1.105121 2.707694 2.210933 6.082953 2.724805 6.573044 7.112834 7.278109 4.840140 4.521146 6.076810 5.850504 4.429293 6.660728 5.213154 6.901049 3.099597 2.573897 1.774568 0.000000 6.565687 4.935526 8.209639 2.512687 3.252956 5.031211 2.124135 7.491367 7.820045 6.452116 6.954586 8.308055 2.740167 2.183404 4.211560 1.107881 7.086413 2.137431 7.403455 8.462925 8.780361 6.666060 4.828219 7.643637 6.784312 6.056056 8.910789 7.563270 9.056747 2.581229 2.961913 2.580523 3.096877 0.000000 8.563554 5.603987 9.686828 3.847399 2.334339 6.765356 1.024415 9.117075 9.156701 7.975066 8.309858 9.180318 4.470358 3.048550 5.542656 2.102924 8.739690 2.472432 9.332127 10.038285 10.204942 7.782901 6.948363 8.787820 8.478666 7.242613 9.611916 8.225048 9.929320 4.915483 4.672950 3.303714 3.031556 2.958104 0.000000 7.539646 5.371866 8.756342 4.483225 3.735364 6.184250 1.021803 8.671423 8.994637 7.362143 8.359970 9.073691 4.135139 2.720649 5.140229 2.111741 7.856676 3.334327 8.866025 9.510193 10.066087 7.237460 6.264407 9.022787 8.482078 7.327442 9.682029 8.123272 9.691322 4.313942 4.699785 2.404984 3.109463 2.594150 1.718882 0.000000 0.995055 5.512683 2.399563 8.409179 9.693359 3.630391 8.483742 4.124224 5.642207 3.301236 6.309695 6.282491 5.509335 6.448919 4.774648 7.591970 1.974269 8.612591 4.022961 4.120052 6.198351 4.023443 3.284008 7.394887 6.168228 6.217990 7.371667 6.158883 6.146867 5.001869 6.267129 6.017396 7.030575 7.274107 9.271682 8.127725 0.000000 8.326841 5.612368 9.702555 0.996375 2.392204 6.070406 4.341365 7.859403 7.556409 7.390927 6.197299 8.100291 3.956193 3.989926 5.166961 3.293585 8.532449 1.966679 7.723582 8.959679 8.329327 7.564278 6.062945 6.421509 5.991972 5.423864 8.307600 7.531413 9.109090 4.348110 3.094790 5.033555 4.142223 3.469263 4.373110 5.264976 9.232123 0.000000 0.6316654 0.1721288 0.1500722 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9508 LenP2D= 30125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.48D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.127409652811 -914.977563532957 0.149846119853 -915.445610634979 -0.468047102022 -915.448117760569 -0.002507125590 -915.599118154217 -0.151000393648 -915.672015450355 -0.072897296138 -915.672268068211 -0.000252617856 -915.672801530710 -0.000533462500 -915.672814180156 -0.000012649446 -915.672585356191 0.000228823965 -915.672583387221 0.000001968970 -915.672585846155 -0.000002458934 -915.672585841605 0.000000004550 -915.672585871195 -0.000000029590 -915.672585872282 -0.000000001087 -915.672585872448 -0.000000000166 -915.672585872478 -0.000000000030 -915.672585872 17 9.125393117193e+02 -4.933452126086e+03 1.709798820089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064811. IVT= 167786 IEndB= 167786 NGot= 2818572288 MDV= 2522904298 LenX= 2522904298 LenY= 2522855457 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.53604421e-01 -6.53605229e-01 1.67959123e+00 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 8 8 8 8 8 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 1 1 1 1 1 0.028192661 0.001807654 0.017059631 -0.010512144 0.019978428 -0.048723220 -0.038056799 0.012656404 -0.010642463 -0.015021685 -0.009272073 0.026519851 0.020351322 -0.008442059 -0.031818209 0.001411206 0.005390340 -0.002148732 0.009632855 0.010718774 0.001786291 -0.009637398 -0.000428915 0.014004198 0.008872587 0.013852808 -0.014110618 0.006184349 -0.006301087 -0.010114354 0.001141553 -0.013278739 0.004896932 -0.005112739 -0.007516161 -0.002042836 -0.001712685 0.003950381 -0.001422260 -0.013494504 -0.011205241 -0.000682503 0.006439400 -0.017436160 0.051296968 0.005929321 0.004915596 -0.005035521 0.004729125 -0.017271770 -0.004032241 -0.009587729 0.019686159 0.009133781 -0.000680411 0.001536203 0.008648948 -0.003311905 0.003253588 -0.003247898 -0.006357095 -0.001370026 0.003110196 -0.000278313 0.000703130 -0.007251221 0.002204468 -0.000768729 0.002265409 -0.000015729 -0.007352281 0.001763660 0.002245856 0.002047851 0.008279681 0.003123157 0.004420569 -0.002663717 0.001386358 -0.006441607 -0.002879630 0.005143902 0.003937718 -0.001506474 -0.005449581 0.002020920 -0.004395068 0.000099386 -0.002918374 0.006968345 0.004250263 -0.007213362 0.000311878 0.000831875 0.005389656 0.002734036 0.002417169 0.000231983 -0.004562498 -0.002626211 -0.001677152 0.005073408 0.007440163 -0.006717175 -0.009879017 0.000830576 0.009770872 0.007826708 -0.005857441 0.010076388 -0.000329942 0.004854816 -0.010734507 -0.004191499 0.051296968 0.011619597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.695529202727 -915.695563530959 -0.000034328232 -915.695562395629 0.000001135330 -915.695563857021 -0.000001461392 -915.695563884526 -0.000000027505 -915.695563896485 -0.000000011959 -915.695563896795 -0.000000000310 -915.695563896814 -0.000000000019 -915.695563896812 0.000000000002 -915.695563897 9 9.114244980183e+02 -4.880582265154e+03 1.684200889949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064811. IVT= 167786 IEndB= 167786 NGot= 2818572288 MDV= 2522904298 LenX= 2522904298 LenY= 2522855457 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= 24310 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 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S 1.13236 0.85940 0.95275 0.88452 1.21941 1.08797 1.13908 0.45694 0.32239 0.38506 1.13251 0.85918 0.97026 0.86636 1.30988 1.03869 1.03124 0.46006 0.38334 0.23149 1.13255 0.85913 0.97922 0.85046 1.04181 1.19469 1.13679 0.26433 0.38613 0.36943 1.13238 0.85935 0.95488 0.88845 1.23346 1.05186 1.15804 0.47810 0.26786 0.39543 1.13255 0.85915 0.97805 0.85071 1.03289 1.23106 1.11031 0.30551 0.39194 0.33860 1.15916 0.83110 0.82233 0.73212 0.94862 1.16431 1.00094 0.09780 0.46349 0.17747 1.15923 0.83124 0.82382 0.77583 1.07279 0.95477 1.07094 0.38377 0.18039 0.35889 1.17435 0.81414 0.72659 0.64723 0.89092 0.84815 0.90438 0.16656 0.06518 0.19267 1.17436 0.81418 0.72552 0.55366 0.88381 0.85142 0.86258 0.05690 0.07085 0.01606 1.17429 0.81405 0.73126 0.61004 0.78658 0.86809 0.96495 -0.03275 0.02488 0.18132 1.17425 0.81431 0.72375 0.70490 0.88342 0.91099 0.91067 0.16228 0.21018 0.21914 1.17425 0.81434 0.72295 0.70650 0.92657 0.92083 0.86055 0.23918 0.23404 0.12885 1.17423 0.81416 0.72105 0.67395 0.86281 0.93269 0.89316 0.09362 0.23516 0.15719 1.17433 0.81418 0.72695 0.63218 0.82805 0.92305 0.89766 0.04044 0.21506 0.15132 1.17457 0.81405 0.79082 0.24853 0.89212 0.73240 0.84595 0.05398 0.14963 0.03540 1.17435 0.81412 0.73373 0.57309 0.85075 0.83077 0.91669 0.01741 0.08705 0.12576 1.17471 0.81380 0.81239 0.25505 0.81412 0.84958 0.74884 0.12656 0.14041 0.11556 1.17471 0.81390 0.81371 0.24608 0.76297 0.89205 0.75812 0.14360 0.12725 0.10420 0.51289 0.27922 0.51165 0.25792 0.51658 0.29114 0.50223 0.20676 0.49035 0.19026 0.51112 0.27851 0.51183 0.28682 0.51235 0.23784 0.51083 0.27644 0.50813 0.24283 0.51103 0.27504 0.51248 0.27878 0.50492 0.22094 0.51240 0.27539 0.50773 0.23384 0.51324 0.25331 0.49155 0.20117 0.50157 0.22973 0.47027 0.14086 0.47161 0.14722 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 37 38 O O O O O 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 H 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-0.000010651 -0.000008197 -0.000001486 0.000000391 -0.000006310 0.000002694 0.000004433 0.000000968 0.000013701 -0.000003664 0.000014472 -0.000009749 -0.000015812 -0.000002988 -0.000008720 -0.000003876 0.000001027 0.000018820 0.000001014 -0.000004530 -0.000000840 0.000000771 -0.000007169 -0.000003118 0.000007385 0.000017790 0.000022104 -0.000008073 0.000018388 0.000009534 -0.000009170 0.000006050 -0.000000507 -0.000007343 -0.000003131 240.12809999999985 AuxInfo=1/0/N:11,12,14,13,8,9,16,10,15,18,17,7,6,2,4,5,1,3/E:(1,2)/CRV:9.3,10.3,11.3,14.1,16.1,18.1/rA:38OO1O1OO1NNCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;;s13;s2s6s13;s7s14;s1s3s10;s4s5s16;s8;s8;s9;s10;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s7;s7;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000151023 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.12809999999985 0 1 AuxInfo=1/0/N:11,12,14,13,8,9,16,10,15,18,17,7,6,2,4,5,1,3/E:(1,2)/CRV:9.3,10.3,11.3,14.1,16.1,18.1/rA:38OO1O1OO1NNCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;;s13;s2s6s13;s7s14;s1s3s10;s4s5s16;s8;s8;s9;s10;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s7;s7;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9306.inp" -scrdir="/scratch/" chk=000151023-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151023 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 16 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000152 0.000048 0.107344 0.027908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.547631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1369.2613594682 220 512 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 0 240.12809999999985 AuxInfo=1/0/N:11,12,14,13,8,9,16,10,15,18,17,7,6,2,4,5,1,3/E:(1,2)/CRV:9.3,10.3,11.3,14.1,16.1,18.1/rA:38OO1O1OO1NNCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;;s13;s2s6s13;s7s14;s1s3s10;s4s5s16;s8;s8;s9;s10;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s7;s7;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626673 0.000000 2.322963 4.872841 0.000000 7.531824 5.049757 8.989469 0.000000 8.839956 5.480545 9.989160 2.319874 0.000000 2.646200 2.326013 3.645226 5.386032 6.609752 0.000000 7.812309 5.342183 9.090099 3.627211 2.767774 6.196035 0.000000 3.357628 3.875990 3.134878 7.379503 8.674431 2.557484 8.647587 0.000000 4.824467 3.864206 4.463995 7.251611 8.412993 3.334305 8.840907 1.556469 0.000000 2.438444 2.855545 2.474577 6.767434 7.869346 1.467756 7.458225 1.566709 2.659840 0.000000 5.380991 3.627279 5.569468 6.005941 7.266352 3.312021 8.047240 2.606136 1.548081 3.322275 0.000000 5.517752 3.706354 4.637265 7.811170 8.575806 3.987925 8.982078 2.577415 1.548159 3.146832 2.548553 0.000000 4.616479 2.462660 5.915451 3.144401 4.246204 2.462665 3.914871 4.837044 5.115947 3.854404 4.400058 5.593569 0.000000 5.651135 2.914698 6.792171 3.153230 3.389115 3.717405 2.544445 6.114912 6.323523 4.961761 5.640556 6.515475 1.544565 0.000000 3.837757 1.271822 4.657632 4.488290 5.386719 1.385135 5.084510 3.584863 3.893117 2.501119 3.527223 4.213574 1.531028 2.542573 0.000000 6.834989 4.426135 8.218966 2.430351 2.474354 5.031753 1.467643 7.449643 7.623824 6.381855 6.750185 7.925932 2.623109 1.571059 3.967851 0.000000 1.407924 4.048979 1.247135 7.811330 8.933182 2.473334 8.112850 2.498035 3.912791 1.529144 4.755754 4.351412 4.776361 5.771949 3.604259 7.148239 0.000000 7.770148 4.868538 9.086714 1.400900 1.250045 5.645055 2.408970 7.820883 7.720881 6.988747 6.608554 8.044548 3.214668 2.539739 4.526798 1.526100 7.979548 0.000000 3.269736 4.486191 3.639851 7.245703 8.793796 2.728166 8.793226 1.108793 2.193850 2.186256 2.806887 3.530317 4.899663 6.319188 3.908138 7.511101 2.852517 7.851537 0.000000 3.565502 4.676040 2.706291 8.466427 9.704655 3.445796 9.560725 1.108077 2.168110 2.163559 3.525191 2.823346 5.824677 7.034547 4.503857 8.419888 2.523127 8.862232 1.783785 0.000000 5.462803 4.974196 4.995939 8.088925 9.352118 4.292964 9.886979 2.125318 1.111795 3.542069 2.155584 2.162034 6.116084 7.380232 4.959691 8.631990 4.581943 8.662206 2.472800 2.366727 0.000000 3.256566 2.371514 2.701396 6.970634 7.763929 2.075650 7.370771 2.190089 2.796709 1.104799 3.528504 2.697458 4.048887 4.896997 2.537773 6.418201 2.136481 7.014344 3.086229 2.596449 3.770801 0.000000 2.323599 3.231052 3.935039 5.326981 6.803933 1.021678 6.268990 3.003075 3.957375 2.138984 3.840805 4.839294 2.591516 3.949440 2.087803 5.053536 2.688567 5.722981 2.797709 3.856259 4.781574 2.975184 0.000000 6.475958 4.339956 6.524646 6.394621 7.532732 4.377608 8.633097 3.544570 2.189837 4.354327 1.106095 2.825592 5.203767 6.331926 4.423379 7.359988 5.792256 7.019680 3.767769 4.324576 2.444322 4.422636 4.923379 0.000000 5.249396 4.212279 5.810114 5.794032 7.362227 3.365742 8.130187 2.804388 2.209608 3.592768 1.106474 3.521500 4.391813 5.786251 3.779756 6.746500 4.884072 6.589980 2.551161 3.773380 2.554309 4.089035 3.598765 1.788258 0.000000 5.246454 2.668968 5.561212 5.177096 6.271683 2.826687 7.011729 2.980975 2.201192 3.150541 1.102988 2.770338 3.493812 4.618712 2.654998 5.757988 4.664937 5.639652 3.303620 3.980155 3.085657 3.196362 3.480326 1.780169 1.794623 0.000000 6.592724 4.380115 5.721764 8.144748 8.814001 4.914484 9.511256 3.527767 2.193165 4.210671 2.811740 1.105487 6.257455 7.121911 4.985191 8.460820 5.451768 8.402405 4.360608 3.765170 2.468234 3.755171 5.754723 2.637892 3.841961 3.120141 0.000000 5.356675 2.768833 4.596000 7.195475 7.756952 3.574771 8.061842 2.937766 2.202310 2.938868 2.787328 1.105759 4.903300 5.646582 3.503262 7.094595 4.221366 7.271170 3.920135 3.354000 3.093587 2.218929 4.537556 3.172404 3.798038 2.551637 1.780945 0.000000 5.515007 4.356104 4.197067 8.762983 9.500483 4.477420 9.696044 2.771804 2.209248 3.337184 3.521874 1.106483 6.333964 7.222559 4.866586 8.697169 4.213626 8.944201 3.803636 2.574268 2.549545 2.828671 5.302470 3.843062 4.386160 3.794701 1.787766 1.795838 0.000000 4.177218 3.335298 5.850819 3.451361 4.855499 2.559547 4.176720 5.001849 5.542739 4.011035 4.912580 6.214241 1.107847 2.193459 2.185641 2.901218 4.658704 3.686977 4.868687 5.952963 6.472293 4.441390 2.249791 5.808476 4.693471 4.167126 6.963656 5.629425 6.876829 0.000000 5.329744 2.924655 6.609564 2.428249 3.869213 2.988147 4.249833 5.016398 5.036808 4.341556 4.021857 5.623863 1.107095 2.180567 2.147678 2.833514 5.445147 2.869183 4.985174 6.083490 5.959349 4.577611 3.088539 4.683186 3.919770 3.140337 6.137375 5.028276 6.496667 1.773381 0.000000 5.332425 3.174628 6.440993 4.152026 4.250170 3.836366 2.662889 6.299227 6.710902 4.960224 6.252961 6.829166 2.175005 1.107904 2.831826 2.163441 5.510597 3.457802 6.553237 7.111249 7.788273 4.856653 4.041479 7.033450 6.426178 5.267383 7.542002 5.927391 7.396523 2.503064 3.088999 0.000000 6.203551 2.580923 7.013464 3.497594 3.211898 4.057483 2.886272 6.215375 6.202171 5.121363 5.516111 6.165095 2.178699 1.105121 2.707694 2.210933 6.082953 2.724805 6.573044 7.112834 7.278109 4.840139 4.521146 6.076810 5.850504 4.429292 6.660727 5.213154 6.901048 3.099596 2.573897 1.774568 0.000000 6.565687 4.935525 8.209639 2.512687 3.252956 5.031211 2.124134 7.491366 7.820044 6.452115 6.954586 8.308055 2.740167 2.183404 4.211559 1.107880 7.086412 2.137431 7.403455 8.462925 8.780361 6.666061 4.828219 7.643636 6.784312 6.056055 8.910789 7.563270 9.056746 2.581229 2.961913 2.580523 3.096877 0.000000 8.563554 5.603987 9.686828 3.847399 2.334339 6.765356 1.024415 9.117075 9.156700 7.975066 8.309858 9.180318 4.470358 3.048550 5.542656 2.102924 8.739690 2.472433 9.332128 10.038285 10.204942 7.782901 6.948362 8.787820 8.478666 7.242612 9.611916 8.225048 9.929320 4.915483 4.672950 3.303714 3.031556 2.958105 0.000000 7.539647 5.371866 8.756343 4.483225 3.735364 6.184251 1.021803 8.671424 8.994637 7.362143 8.359971 9.073691 4.135139 2.720649 5.140229 2.111741 7.856676 3.334328 8.866025 9.510194 10.066087 7.237460 6.264407 9.022787 8.482078 7.327441 9.682030 8.123272 9.691322 4.313942 4.699785 2.404984 3.109463 2.594150 1.718882 0.000000 0.995055 5.512682 2.399563 8.409179 9.693359 3.630391 8.483741 4.124223 5.642207 3.301235 6.309695 6.282491 5.509335 6.448919 4.774648 7.591970 1.974269 8.612591 4.022960 4.120051 6.198350 4.023443 3.284007 7.394886 6.168228 6.217989 7.371666 6.158883 6.146867 5.001869 6.267129 6.017395 7.030574 7.274106 9.271681 8.127725 0.000000 8.326841 5.612368 9.702555 0.996375 2.392204 6.070407 4.341365 7.859403 7.556409 7.390927 6.197299 8.100291 3.956192 3.989926 5.166960 3.293585 8.532448 1.966678 7.723582 8.959679 8.329327 7.564278 6.062945 6.421509 5.991972 5.423864 8.307600 7.531413 9.109089 4.348110 3.094790 5.033555 4.142223 3.469263 4.373110 5.264976 9.232122 0.000000 C11H20N2O5 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 0 0 240.12809999999985 AuxInfo=1/0/N:11,12,14,13,8,9,16,10,15,18,17,7,6,2,4,5,1,3/E:(1,2)/CRV:9.3,10.3,11.3,14.1,16.1,18.1/rA:38OO1O1OO1NNCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;;s13;s2s6s13;s7s14;s1s3s10;s4s5s16;s8;s8;s9;s10;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s7;s7;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6316654 0.1721288 0.1500722 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= 11026 NPrTT= 55716 LenC2= 9508 LenP2D= 30125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.48D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.156961393611 -915.304792491184 -0.147831097573 -915.371627145204 -0.066834654020 -914.615535099070 0.756092046134 -915.647982581512 -1.032447482442 -915.690136742235 -0.042154160723 -915.694901968297 -0.004765226061 -915.695410266610 -0.000508298313 -915.695449239096 -0.000038972486 -915.695454199972 -0.000004960876 -915.695533269849 -0.000079069877 -915.695533256654 0.000000013196 -915.695533434065 -0.000000177411 -915.695533541269 -0.000000107204 -915.695533556978 -0.000000015709 -915.695533557464 -0.000000000486 -915.695533557633 -0.000000000169 -915.695533557669 -0.000000000036 -915.695533558 18 9.114246704733e+02 -4.880582595440e+03 1.684201031941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908196. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.76D+02 4.46D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.00D+02 3.45D+00. 114 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.65D-01 6.35D-02. 114 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.02D-04 6.64D-04. 63 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.02D-08 6.96D-06. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.96D-13 5.64D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.38D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.015 6.587 146.414 3.477 1.900 128.212 256.509 20.998 225.527 11.769 18.976 256.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2479.100S Sat Sep 2 19:20:00 2017 -18.82995 -18.82351 -18.78298 -18.77818 -18.73778 -14.03494 -13.97612 -10.05287 -10.04622 -10.00682 -9.96603 -9.95603 -9.91508 -9.91126 -9.91024 -9.90801 -9.87847 -9.87568 -1.03381 -1.02872 -0.95440 -0.95111 -0.94866 -0.85659 -0.81562 -0.74394 -0.72162 -0.69582 -0.65701 -0.61716 -0.60924 -0.59678 -0.56795 -0.54620 -0.53183 -0.50547 -0.48659 -0.48438 -0.44594 -0.43343 -0.43073 -0.42732 -0.42582 -0.41714 -0.40146 -0.39634 -0.39392 -0.38587 -0.37896 -0.37409 -0.36773 -0.35728 -0.35129 -0.34907 -0.34344 -0.33086 -0.32546 -0.31885 -0.31697 -0.30612 -0.29469 -0.28737 -0.28543 -0.28497 -0.27649 -0.25740 -0.24542 -0.22072 -0.20948 -0.18136 -0.06775 -0.06121 -0.02961 0.01676 0.02797 0.05720 0.06682 0.08756 0.09131 0.09711 0.10229 0.11029 0.11390 0.11477 0.12372 0.13142 0.13547 0.14160 0.14471 0.15073 0.15350 0.16134 0.16337 0.16706 0.17854 0.18087 0.18470 0.19076 0.19324 0.20163 0.20623 0.21112 0.21336 0.22228 0.23250 0.24187 0.25478 0.25895 0.26845 0.27543 0.28649 0.29268 0.29703 0.30151 0.31199 0.32596 0.33425 0.33708 0.34065 0.35085 0.36863 0.37170 0.38362 0.38573 0.38857 0.39361 0.40256 0.42671 0.43741 0.44074 0.45506 0.45813 0.46517 0.46958 0.47473 0.48108 0.48641 0.48892 0.50863 0.51975 0.53102 0.56276 0.57942 0.58868 0.59524 0.59813 0.61292 0.62587 0.63039 0.65141 0.66693 0.67907 0.72497 0.73041 0.74978 0.75230 0.77887 0.78683 0.79549 0.80082 0.82072 0.83206 0.83962 0.85532 0.86854 0.87728 0.90396 0.90595 0.92165 0.94480 0.96345 0.97656 0.97901 0.99378 1.00806 1.01959 1.03507 1.04794 1.05455 1.08258 1.10150 1.12649 1.13087 1.16143 1.16601 1.17661 1.19393 1.22171 1.23765 1.25598 1.28988 1.29708 1.34324 1.36110 1.37834 1.46540 1.51459 1.60345 1.61326 1.68784 1.69948 1.77267 22.37069 22.39142 22.44031 22.52498 22.56836 22.60420 22.62825 22.63925 22.64856 22.66799 22.67492 31.49107 31.50873 41.43921 41.44624 41.51845 41.52184 41.58863 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 37 38 O O O O O 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 H H H H H -0.439876 -0.283014 -0.214494 -0.419836 -0.230880 -0.397448 -0.611718 -0.430183 -0.009693 -0.122525 -0.713629 -0.727939 -0.557997 -0.403219 0.262690 -0.123789 0.148866 0.163636 0.207948 0.230407 0.192337 0.290942 0.319388 0.210344 0.201337 0.249724 0.212746 0.248988 0.213908 0.208749 0.274088 0.212225 0.258419 0.233461 0.307305 0.268709 0.388889 0.381131 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 O O O O O N N C C C C C C C C C C C -0.050987 -0.283014 -0.214494 -0.038705 -0.230880 -0.078060 -0.035703 0.008172 0.182644 0.168417 -0.052224 -0.052296 -0.075160 0.067425 0.262690 0.109672 0.148866 0.163636 0.00000 -5.86479357e-01 -4.37431340e-01 -1.64132998e+00 1.74014813e+02 6.58654386e+00 1.46413761e+02 3.47668555e+00 1.90032526e+00 1.28212219e+02 -13.7754 -6.5550 -3.8929 0.0002 0.0005 0.0005 2.4891 10.3046 30.5808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.9726 9.4931 30.5425 37.3694 38.5532 50.5320 72.8372 85.4232 95.3677 112.4557 132.5929 179.8647 201.1168 206.3921 230.7111 238.1191 254.0479 282.4846 290.6303 295.9255 323.6447 343.1608 370.4073 384.7757 398.1001 481.8921 507.4619 530.9156 553.5047 566.5170 592.6376 594.8881 602.7062 607.7126 618.8981 679.7074 687.1913 720.6913 743.0913 789.8141 826.2257 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