Gaussian 09 GINC-KIMIK2161 CBGUSER 000164217 EM64L-G09RevD.01 4-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 303.6390999999998 0 1 AuxInfo=1/0/N:12,13,22,15,16,17,18,14,10,21,19,11,20,9,8,1,7,6,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:41ClOONN2N2N2CCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s2;s8;s4s8;s8;s9;s9;s5s9;s11;s11;s15;s16;s4s7;s1s17s18;s6s7;s3;s10;s10;s12;s12;s12;s13;s13;s13;s14;s2;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8325.inp" -scrdir="/scratch/" chk=000164217.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 000164217 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 35 16 16 14 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 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 21 22 22 22 20 8 32 5 22 6 10 19 14 21 19 21 9 10 11 12 13 14 23 24 15 16 25 26 27 28 29 30 31 17 33 18 34 20 35 20 36 37 38 39 40 41 1.721 1.4435 0.9719 1.401 1.4194 1.3271 1.4693 1.3427 1.2932 1.3347 1.3129 1.3655 1.5952 1.5669 1.5408 1.5431 1.5483 1.5333 1.0941 1.0972 1.3708 1.371 1.0953 1.0944 1.0972 1.0973 1.0947 1.0946 1.1064 1.395 1.0822 1.3949 1.0845 1.3949 1.0871 1.3948 1.0871 1.081 1.0798 1.0932 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 8 5 6 6 10 3 4 19 2 2 2 9 9 10 8 8 8 12 12 13 4 4 4 8 8 23 8 8 15 9 9 9 25 25 26 9 9 9 28 28 29 5 5 9 11 11 17 11 11 18 15 15 20 16 16 20 4 4 7 1 1 17 6 6 7 3 3 3 39 39 40 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 32 22 10 19 19 14 21 21 9 10 11 10 11 11 12 13 14 13 14 14 8 23 24 23 24 24 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 9 31 31 17 33 33 18 34 34 20 35 35 20 36 36 7 37 37 17 18 18 7 38 38 39 40 41 40 41 41 108.4914 108.0612 119.8036 113.2355 126.9609 108.6138 99.8763 102.3802 106.7597 105.9581 107.5605 112.1434 111.6011 112.3809 113.9026 112.4352 108.6679 106.5941 110.0583 104.7885 115.6597 107.2216 103.1861 114.3309 109.7561 105.6717 118.2247 118.2006 123.5747 111.667 112.2249 110.8243 108.49 106.6141 106.7378 110.801 112.1728 111.8159 106.4993 107.2087 108.0661 122.4689 120.5606 116.9333 118.2132 124.4815 117.2168 118.2089 123.227 118.564 119.9967 119.2283 120.7711 120.0038 119.2079 120.7883 108.7063 124.8239 126.4699 119.9913 120.0059 120.0027 115.8017 121.0523 123.146 108.4808 110.3492 110.3644 108.7237 108.7223 110.1486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 32 32 32 22 5 5 5 10 19 6 6 6 19 19 19 6 6 10 10 3 3 4 4 21 21 19 19 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 9 9 10 10 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 12 12 13 13 8 8 16 16 8 8 15 15 11 11 33 33 11 11 34 34 15 15 35 35 16 16 36 36 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 5 22 22 22 6 6 10 10 10 10 10 10 19 19 19 19 14 14 21 21 19 19 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 9 10 11 14 39 40 41 21 21 8 23 24 8 23 24 7 37 7 37 9 31 7 38 4 37 6 38 12 13 14 12 13 14 12 13 14 4 23 24 4 23 24 4 23 24 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 31 5 31 5 31 17 33 17 33 18 34 18 34 20 35 20 35 20 36 20 36 1 18 1 18 1 17 1 17 -64.8897 54.8157 175.205 179.9977 179.9872 60.9782 -60.9966 179.9437 0.0055 90.0651 -38.7968 -150.0865 -90.006 141.1321 29.8424 0.0138 -179.9825 -179.919 0.0846 178.6304 0.9158 -0.0235 179.9659 -0.0256 179.9706 0.032 -179.9571 -60.3402 178.2638 62.7336 -175.9694 62.6346 -52.8956 56.9268 -64.4692 -179.9994 54.7047 179.9936 -61.491 170.8191 -63.892 54.6234 -62.4966 62.7922 -178.6923 -146.2415 33.8301 96.9763 -82.9521 -29.9987 150.0729 52.0043 -70.0664 170.7073 176.591 54.5203 -64.706 -70.3082 167.6211 48.3948 -174.9823 -56.1083 65.4823 59.5353 178.4092 -60.0002 -57.1323 61.7417 -176.6677 -95.3572 82.4355 29.9991 -152.2082 144.2566 -37.9507 -179.9282 -3.4515 -0.004 176.4727 179.9363 -0.1831 0.0121 179.8926 -0.0108 179.2841 -176.7453 2.5496 -0.0053 179.985 -179.8915 0.0988 179.9514 0.0173 0.6675 -179.2666 -179.9432 -0.0091 0.0667 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 13343 LenP2D= 42380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00201 0.00238 0.00242 0.00528 0.00668 0.00904 0.01161 0.01309 0.01410 0.01591 0.01623 0.02149 0.02156 0.02157 0.02159 0.02223 0.02305 0.02343 0.02356 0.02424 0.02560 0.02802 0.03068 0.03643 0.04552 0.04705 0.05071 0.05241 0.05317 0.05489 0.05568 0.05615 0.05656 0.06179 0.06601 0.07230 0.09403 0.09520 0.10188 0.10833 0.12477 0.14886 0.15580 0.15804 0.15848 0.15961 0.15967 0.15990 0.15998 0.15999 0.15999 0.16001 0.16007 0.16025 0.16042 0.16071 0.16224 0.16546 0.16754 0.18500 0.20468 0.20891 0.21980 0.22280 0.22817 0.23380 0.23645 0.24077 0.24315 0.24917 0.25006 0.25777 0.26470 0.27794 0.28024 0.28142 0.29001 0.29284 0.30908 0.32979 0.33875 0.33992 0.34038 0.34168 0.34220 0.34289 0.34305 0.34309 0.34316 0.34421 0.34437 0.35072 0.35152 0.35412 0.35454 0.35765 0.35926 0.36055 0.36439 0.39456 0.42021 0.42253 0.42580 0.43794 0.45613 0.46481 0.46986 0.47128 0.49331 0.50691 0.52331 0.54217 0.54776 0.57609 0.66178 0.71009 RFO step: Lambda=-8.32947480D-08. 1 2 3 0.00074779 0.00000109 0.00000000 0.00000035 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.44943 2.78652 1.91400 2.75513 2.78575 2.65509 2.77187 2.60512 2.47101 2.57561 2.56521 2.62917 3.03554 2.95198 2.90408 2.95018 2.93763 2.89789 2.07880 2.08657 2.68065 2.67785 2.08377 2.08490 2.08942 2.08939 2.08726 2.08312 2.08435 2.66848 2.06812 2.66768 2.06467 2.65852 2.06658 2.65935 2.06694 2.05002 2.05348 2.08127 2.08719 2.08712 1.85558 1.89891 2.07610 1.91760 2.28943 1.95117 1.77787 1.80100 1.89831 1.89072 1.85662 1.91675 1.95150 1.94747 1.91655 1.97161 1.95330 1.89194 1.85258 1.87292 1.97477 1.83655 1.91398 1.95474 1.89613 1.88527 2.12777 2.08779 2.06762 1.93159 1.92459 1.92562 1.89847 1.89477 1.88785 1.91342 1.97179 1.92826 1.87536 1.87566 1.89619 2.13099 2.10100 2.04955 2.11387 2.11124 2.05761 2.11560 2.06991 2.09738 2.07371 2.10476 2.10457 2.07280 2.10690 2.10346 1.92139 2.14604 2.21498 2.07924 2.08149 2.12238 2.00692 2.12174 2.15452 1.82250 1.93608 1.93500 1.92340 1.92378 1.92116 -0.83891 1.24379 -2.94357 3.13451 3.13999 1.06841 -1.07171 3.12860 -0.00253 2.22936 0.08984 -1.93398 -0.92531 -3.06483 1.19454 0.00199 -3.09973 -3.12744 0.05403 -3.09261 -0.01433 0.00234 3.14063 -0.00050 3.09925 -0.00124 -3.13946 -1.09417 3.07484 0.95857 3.12266 1.00848 -1.10779 0.95093 -1.16325 3.00367 1.13995 -3.07091 -0.98992 -3.07219 -0.99987 1.08113 -0.89812 1.17419 -3.02800 -2.75053 0.38811 1.46262 -1.68193 -0.69186 2.44678 0.87134 -1.23005 2.96878 3.03277 0.93137 -1.15298 -1.24313 2.93866 0.85431 3.04683 -1.14537 0.98286 0.91875 3.00974 -1.14521 -1.07519 1.01580 -3.13915 -0.48285 2.72028 1.60781 -1.47224 -2.65517 0.54796 -3.11768 0.05775 0.02684 -3.08091 3.11986 -0.04763 -0.02459 3.09111 -0.00787 -3.13189 3.10089 -0.02312 0.00342 3.13742 -3.11187 0.02213 3.14041 -0.01429 -0.01875 3.10973 -3.13823 0.01648 0.01094 -3.11753 0.00002 0.00000 0.00004 -0.00006 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 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-0.00007 0.00000 0.00005 -0.00004 0.00001 3.44943 2.78648 1.91410 2.75491 2.78575 2.65509 2.77185 2.60510 2.47103 2.57560 2.56521 2.62912 3.03547 2.95186 2.90404 2.95023 2.93759 2.89778 2.07878 2.08661 2.68065 2.67789 2.08377 2.08493 2.08939 2.08940 2.08727 2.08309 2.08439 2.66845 2.06813 2.66764 2.06468 2.65853 2.06658 2.65935 2.06694 2.05002 2.05348 2.08126 2.08718 2.08712 1.85575 1.89895 2.07617 1.91756 2.28939 1.95124 1.77792 1.80104 1.89828 1.89062 1.85672 1.91664 1.95162 1.94749 1.91662 1.97161 1.95309 1.89204 1.85261 1.87294 1.97469 1.83664 1.91401 1.95464 1.89620 1.88528 2.12784 2.08777 2.06757 1.93157 1.92453 1.92565 1.89849 1.89479 1.88786 1.91332 1.97175 1.92837 1.87535 1.87566 1.89623 2.13097 2.10100 2.04952 2.11390 2.11120 2.05762 2.11562 2.06987 2.09741 2.07371 2.10475 2.10459 2.07280 2.10690 2.10346 1.92138 2.14602 2.21502 2.07924 2.08149 2.12237 2.00687 2.12177 2.15454 1.82250 1.93604 1.93496 1.92342 1.92383 1.92114 -0.83838 1.24411 -2.94323 3.13525 3.13955 1.06796 -1.07210 3.12924 -0.00182 2.22941 0.09002 -1.93387 -0.92534 -3.06474 1.19457 0.00185 -3.10024 -3.12750 0.05360 -3.09200 -0.01453 0.00126 3.14061 -0.00099 3.09915 -0.00022 -3.13952 -1.09362 3.07522 0.95908 3.12341 1.00906 -1.10708 0.95165 -1.16270 3.00435 1.14007 -3.07082 -0.98984 -3.07223 -0.99994 1.08105 -0.89809 1.17421 -3.02799 -2.75064 0.38789 1.46242 -1.68224 -0.69201 2.44652 0.87106 -1.23031 2.96854 3.03260 0.93123 -1.15310 -1.24323 2.93859 0.85426 3.04721 -1.14510 0.98323 0.91898 3.00986 -1.14499 -1.07505 1.01582 -3.13903 -0.48507 2.71885 1.60558 -1.47368 -2.65728 0.54665 -3.11766 0.05778 0.02696 -3.08078 3.11985 -0.04760 -0.02470 3.09103 -0.00792 -3.13190 3.10083 -0.02315 0.00346 3.13749 -3.11187 0.02216 3.14042 -0.01433 -0.01878 3.10966 -3.13823 0.01653 0.01090 -3.11752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.004122 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.680961e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 21 22 22 22 20 8 32 5 22 6 10 19 14 21 19 21 9 10 11 12 13 14 23 24 15 16 25 26 27 28 29 30 31 17 33 18 34 20 35 20 36 37 38 39 40 41 1.8254 1.4746 1.0128 1.458 1.4742 1.405 1.4668 1.3786 1.3076 1.363 1.3575 1.3913 1.6063 1.5621 1.5368 1.5612 1.5545 1.5335 1.1001 1.1042 1.4185 1.4171 1.1027 1.1033 1.1057 1.1057 1.1045 1.1023 1.103 1.4121 1.0944 1.4117 1.0926 1.4068 1.0936 1.4073 1.0938 1.0848 1.0867 1.1014 1.1045 1.1045 -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 = -0.0001|-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 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 A66 A67 A68 A69 A70 A71 8 5 6 6 10 3 4 19 2 2 2 9 9 10 8 8 8 12 12 13 4 4 4 8 8 23 8 8 15 9 9 9 25 25 26 9 9 9 28 28 29 5 5 9 11 11 17 11 11 18 15 15 20 16 16 20 4 4 7 1 1 17 6 6 7 3 3 3 39 39 40 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 32 22 10 19 19 14 21 21 9 10 11 10 11 11 12 13 14 13 14 14 8 23 24 23 24 24 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 9 31 31 17 33 33 18 34 34 20 35 35 20 36 36 7 37 37 17 18 18 7 38 38 39 40 41 40 41 41 106.3171 108.7994 118.9519 109.8701 131.1745 111.7937 101.8647 103.1896 108.7652 108.3301 106.3763 109.8218 111.8125 111.5821 109.8103 112.9648 111.9158 108.4003 106.1448 107.3106 113.1462 105.2267 109.6631 111.9984 108.6401 108.0182 121.9123 119.6218 118.4657 110.672 110.2708 110.3299 108.7741 108.5622 108.1661 109.6307 112.9755 110.4811 107.4505 107.4675 108.6438 122.0965 120.3785 117.4304 121.1157 120.9649 117.8921 121.215 118.5972 120.1712 118.815 120.5941 120.5832 118.7625 120.7166 120.5195 110.0874 122.9589 126.9088 119.1316 119.2607 121.6035 114.988 121.567 123.4448 104.4215 110.929 110.8671 110.2024 110.2246 110.0741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 32 32 32 22 5 5 5 10 19 6 6 6 19 19 19 6 6 10 10 3 3 4 4 21 21 19 19 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 9 9 10 10 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 12 12 13 13 8 8 16 16 8 8 15 15 11 11 33 33 11 11 34 34 15 15 35 35 16 16 36 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 5 22 22 22 6 6 10 10 10 10 10 10 19 19 19 19 14 14 21 21 19 19 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 9 10 11 14 39 40 41 21 21 8 23 24 8 23 24 7 37 7 37 9 31 7 38 4 37 6 38 12 13 14 12 13 14 12 13 14 4 23 24 4 23 24 4 23 24 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 31 5 31 5 31 17 33 17 33 18 34 18 34 20 35 20 35 20 36 20 36 1 18 1 18 1 17 1 -48.066 71.2637 -168.6543 179.5939 179.908 61.2155 -61.4045 179.2553 -0.1451 127.7327 5.1474 -110.8089 -53.0164 -175.6017 68.442 0.1139 -177.6012 -179.1891 3.0957 -177.1937 -0.8212 0.1343 179.9451 -0.0285 177.5738 -0.0711 -179.8779 -62.6911 176.1753 54.9223 178.9151 57.7816 -63.4715 54.4841 -66.6495 172.0975 65.3144 -175.9504 -56.7183 -176.0233 -57.2881 61.944 -51.4588 67.2764 -173.4915 -157.5935 22.237 83.8018 -96.3676 -39.6406 140.19 49.9241 -70.4769 170.0987 173.7648 53.3638 -66.0606 -71.2264 168.3726 48.9482 174.5702 -65.6251 56.3139 52.6407 172.4453 -65.6157 -61.6038 58.2009 -179.8602 -27.6655 155.8603 92.1209 -84.3533 -152.1302 31.3956 -178.6297 3.3091 1.5378 -176.5234 178.7548 -2.7291 -1.4088 177.1073 -0.451 -179.4439 177.668 -1.3249 0.1962 179.7608 -178.2969 1.2678 179.9325 -0.8185 -1.0745 178.1745 -179.8075 0.9445 0.627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 303.6390999999998 AuxInfo=1/0/N:12,13,22,15,16,17,18,14,10,21,19,11,20,9,8,1,7,6,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:41ClOONN2N2N2CCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s2;s8;s4s8;s8;s9;s9;s5s9;s11;s11;s15;s16;s4s7;s1s17s18;s6s7;s3;s10;s10;s12;s12;s12;s13;s13;s13;s14;s2;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.583705 0.000000 10.288751 4.245136 0.000000 6.778137 2.883809 5.651065 0.000000 9.005806 3.172480 1.400953 5.052712 0.000000 6.121697 3.846915 6.910126 1.327122 6.238368 0.000000 7.781729 4.247682 7.046981 2.158097 6.616466 2.287486 0.000000 6.002164 1.443532 4.446050 2.570590 3.358489 3.347589 4.482679 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1.466809 3.276792 2.474034 3.682107 1.562122 2.592747 0.000000 4.648650 2.411186 5.842073 2.961562 4.393531 3.749747 4.449809 1.536773 2.603173 2.562803 0.000000 6.662625 3.005985 4.431742 5.116418 3.269127 6.157737 6.944982 2.591788 1.561166 3.966871 3.013806 0.000000 6.983651 3.899616 4.716903 4.421450 3.684696 5.039512 6.598876 2.635421 1.554526 3.080119 3.196165 2.527034 0.000000 8.422937 2.954496 2.291513 4.483356 1.307603 5.572142 6.511347 2.602073 1.533499 3.106695 3.954957 2.473916 2.487332 0.000000 4.107983 3.728832 6.838690 3.233428 5.441240 3.475522 4.667826 2.584314 3.406008 3.008793 1.418538 3.958074 3.352688 4.818027 0.000000 4.108717 2.707530 6.482483 3.952696 5.038389 4.801971 4.928101 2.553913 3.490117 3.779261 1.417057 3.308587 4.315879 4.764438 2.436495 0.000000 2.794884 4.843702 8.176584 4.364330 6.758589 4.382728 5.339836 3.883534 4.648630 4.378971 2.465071 4.888452 4.518453 6.124314 1.412101 2.824114 0.000000 2.797050 4.102615 7.878773 4.924105 6.436172 5.501266 5.568604 3.863307 4.712013 4.944045 2.464613 4.376379 5.279737 6.082516 2.825220 1.411674 2.456530 0.000000 6.921106 3.047273 6.001841 1.378569 4.851535 2.278418 1.357453 3.205832 4.737845 2.591235 3.512744 5.711233 5.527443 5.210554 4.039633 4.066470 4.963350 4.983710 0.000000 1.825361 4.970780 8.609533 5.078528 7.159827 5.309327 5.747103 4.359723 5.163936 5.164719 2.823300 5.039341 5.338779 6.640157 2.426562 2.425912 1.406830 1.407267 5.362205 0.000000 6.961411 4.925216 7.624895 2.149220 6.519459 1.362953 1.391299 4.556421 5.987750 3.547890 4.498616 7.109652 6.286238 6.622579 4.316382 5.260559 4.968994 5.812635 2.154126 5.673608 0.000000 11.106878 4.426701 1.474157 5.972713 2.384111 7.199812 7.292005 5.101617 4.871857 5.158254 6.568549 5.476623 5.992249 3.557986 7.668646 7.056363 8.983687 8.462459 6.070684 9.311674 7.837145 0.000000 6.937484 3.433844 5.052094 2.051637 3.935534 2.443798 4.247061 2.222096 2.828922 1.100052 2.899178 4.272636 2.711596 3.457305 2.853621 4.278156 4.204283 5.283605 3.390125 5.232279 3.747196 5.891783 0.000000 8.002487 2.665558 3.645995 2.112030 2.634440 3.137457 4.126485 2.182202 2.818038 1.104167 3.501386 4.255395 3.429938 2.737352 4.083094 4.606610 5.467043 5.871049 2.984150 6.208633 4.116893 4.240812 1.783458 0.000000 6.804684 2.588351 4.340081 5.205185 3.170990 6.387671 6.801286 2.750444 2.206484 4.224098 3.197020 1.102685 3.496404 2.811654 4.398204 3.124122 5.275376 4.263598 5.538044 5.195871 7.180019 5.139140 4.771577 4.440914 0.000000 5.742647 3.527178 5.505297 5.331147 4.287181 6.223237 7.072530 2.915281 2.201807 4.319378 2.754054 1.103283 2.711050 3.441425 3.476226 2.906883 4.159151 3.694661 5.950852 4.228188 7.152235 6.538624 4.490205 4.841350 1.793385 0.000000 7.531549 3.941631 4.398272 6.044916 3.528045 7.064779 7.956829 3.555929 2.204349 4.782679 4.079847 1.105672 2.818456 2.619886 4.904454 4.385538 5.807716 5.374782 6.697814 5.988700 8.084401 5.565370 4.989347 4.918055 1.792946 1.788963 0.000000 7.668006 4.690843 4.834869 5.495462 4.033814 6.123240 7.682214 3.585398 2.189497 4.111511 4.146477 2.693904 1.105658 2.730021 4.324189 5.112822 5.366163 6.026353 6.576554 6.110857 7.382818 6.225288 3.751235 4.306143 3.746749 2.923248 2.532027 0.000000 7.555557 4.271895 4.723391 4.144265 3.827864 4.588026 6.373588 2.967294 2.230913 2.816644 3.690273 3.515379 1.104530 2.751667 3.660337 4.977257 4.904532 5.960859 5.384327 5.906383 5.910184 5.974214 2.180324 3.040485 4.389064 3.777152 3.798062 1.781830 0.000000 6.048649 4.221985 5.728888 4.514074 4.584592 4.959145 6.565800 2.854647 2.197930 3.394316 2.843086 2.813765 1.102342 3.460760 2.648886 3.930477 3.624253 4.652917 5.618119 4.501675 6.166260 6.942464 2.920086 4.028012 3.788405 2.546462 3.258705 1.780260 1.792657 0.000000 9.155087 4.054108 2.440115 5.374600 2.094079 6.340729 7.476068 3.580191 2.264201 3.942534 4.837228 3.007905 2.636562 1.102992 5.538369 5.692085 6.819725 6.946997 6.207916 7.413707 7.476019 3.892416 4.061509 3.517008 3.525899 3.930055 2.757519 2.464972 2.806053 3.708847 0.000000 7.716471 1.012844 3.085065 3.434449 1.770811 4.815639 4.886614 2.009825 2.541997 2.698526 3.276566 3.147667 3.997932 2.418011 4.528030 3.668507 5.731958 5.074450 3.532596 5.934580 5.449351 3.417738 3.668281 2.478832 2.718996 3.924014 3.874138 4.660914 4.282463 4.559338 3.496963 0.000000 4.948203 4.152547 6.756774 3.055254 5.452802 3.023706 4.714482 2.818596 3.481365 2.732966 2.192596 4.361499 3.069510 4.753810 1.094402 3.438916 2.153521 3.918582 4.144834 3.407158 4.091850 7.657271 2.203492 3.770819 4.949202 4.016554 5.196906 4.076119 3.067165 2.429831 5.355414 4.798048 0.000000 4.973288 2.298524 6.052826 4.282823 4.664952 5.343036 5.154310 2.726282 3.584371 4.064396 2.164233 3.216213 4.720235 4.611133 3.421845 1.092577 3.916224 2.176438 4.170820 3.420854 5.722832 6.479306 4.763651 4.687663 2.674974 3.076526 4.253440 5.434023 5.416535 4.550577 5.592446 3.184637 4.339142 0.000000 2.925747 5.829940 8.991635 4.958358 7.608548 4.680550 5.853588 4.764805 5.444144 5.034506 3.456411 5.772384 5.051636 6.901553 2.182172 3.917537 1.093589 3.445623 5.651263 2.177302 5.259913 9.849389 4.661522 6.125929 6.261867 5.013452 6.618055 5.855110 5.307591 4.079404 7.510358 6.682991 2.480889 5.009446 0.000000 2.928065 4.719878 8.508623 5.815994 7.097208 6.443160 6.224958 4.736561 5.538664 5.889811 3.456559 4.990078 6.220389 6.835254 3.918904 2.183244 3.445365 1.093777 5.687777 2.177175 6.619947 8.997004 6.313747 6.757064 4.702942 4.318442 5.932498 6.895772 6.961479 5.628472 7.712727 5.666609 5.011988 2.519569 4.345685 0.000000 7.163607 2.497432 5.557434 2.168991 4.426230 3.310943 2.188205 3.152238 4.631522 2.941330 3.603829 5.421316 5.685233 4.976923 4.460560 3.890129 5.391666 4.924580 1.084825 5.575127 3.216731 5.474196 3.931652 3.149733 5.054214 5.762033 6.393467 6.663895 5.686538 5.866795 6.034928 2.926348 4.736785 3.708957 6.216056 5.492599 0.000000 7.285360 5.997406 8.650858 3.197715 7.572728 2.142220 2.187007 5.570731 6.966815 4.537281 5.389065 8.091205 7.133068 7.635430 5.006969 6.123053 5.463354 6.507539 3.202385 6.200371 1.086654 8.859604 4.582055 5.106583 8.202588 8.065526 9.063638 8.224234 6.700870 6.935198 8.448190 6.534929 4.716808 6.657474 5.566689 7.292185 4.235871 0.000000 12.163084 5.514762 2.048134 6.953475 3.302695 8.123073 8.273359 6.120179 5.752003 6.110117 7.606290 6.331659 6.751276 4.329572 8.668135 8.122816 10.001587 9.528761 7.087930 10.364030 8.779966 1.101362 6.760289 5.138055 6.045119 7.417806 6.277431 6.863919 6.677807 7.757934 4.427747 4.503171 8.599103 7.546890 10.843011 10.062588 6.522285 9.775890 0.000000 10.986258 4.292629 2.134541 5.371273 2.658319 6.542694 6.516995 4.973865 5.047051 4.759626 6.438390 5.864242 6.137306 3.875564 7.476895 6.995962 8.803669 8.395116 5.383824 9.187764 7.079208 1.104495 5.535392 3.782105 5.543451 6.862569 6.122285 6.535801 5.984518 7.037344 4.352139 3.345741 7.411640 6.478209 9.636058 8.969955 4.842314 8.066975 1.809166 0.000000 10.901767 4.252444 2.133741 6.236316 2.658930 7.554578 7.405746 5.177321 5.021029 5.497941 6.531276 5.352127 6.318881 3.871631 7.756781 6.797397 8.992250 8.171894 6.162937 9.152709 8.099590 1.104455 6.339181 4.719342 4.810411 6.396951 5.473491 6.558112 6.470658 7.191546 4.339630 3.288787 7.899418 6.080358 9.930099 8.585925 5.409520 9.151096 1.809377 1.810286 0.000000 0.3637430 0.1637708 0.1309126 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= 251 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 13381 LenP2D= 42475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.20D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 252 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1410.66927585394 -1410.72085236876 -0.051576514826 -1410.99389541236 -0.273043043593 -1411.01143662874 -0.017541216385 -1411.04684236347 -0.035405734731 -1411.05075434786 -0.003911984385 -1411.05104287641 -0.000288528556 -1411.05106843466 -0.000025558241 -1411.05107630076 -0.000007866107 -1411.05102332151 0.000052979251 -1411.05102377299 -0.000000451479 -1411.05102362320 0.000000149785 -1411.05102396518 -0.000000341978 -1411.05102398253 -0.000000017353 -1411.05102398369 -0.000000001158 -1411.05102398377 -0.000000000077 -1411.05102398385 -0.000000000075 -1411.05102398382 0.000000000027 -1411.05102398 18 1.406984020559e+03 -7.276961690637e+03 2.475725120465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285952. IVT= 235688 IEndB= 235688 NGot= 2818572288 MDV= 2187803285 LenX= 2187803285 LenY= 2187732088 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93033187e+00 8.95052054e-01 -8.31487632e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 7 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 1 1 1 1 1 1 1 -0.044163822 0.014726228 0.003421230 -0.016976395 0.001144362 0.020126844 0.018168565 -0.018265575 -0.022261526 0.053456404 0.067725441 -0.018979262 -0.017146335 0.012149529 0.011156579 -0.036280734 -0.002851736 -0.015026236 -0.016466116 -0.036100743 0.018095792 -0.004237071 0.000433142 -0.006015449 0.013710645 0.007966499 -0.017145041 0.007478225 -0.004828820 -0.003129530 0.064386077 -0.024552912 -0.006323552 -0.001430213 -0.002324175 0.009334716 -0.002529531 -0.002483335 -0.002833586 -0.026972247 -0.003629207 -0.011916921 -0.025879329 0.006726920 -0.017622315 -0.015620602 0.014424736 0.021230892 -0.009274643 -0.001217458 -0.012835221 -0.003180304 0.007926690 0.013882837 0.036489100 0.004121711 0.013543864 0.028297497 -0.010757500 -0.002735144 -0.045878435 -0.031327297 0.003136949 0.019308987 0.002113985 0.017506669 -0.003235620 0.003305435 -0.002668820 0.008518217 0.005143789 0.000440237 0.000401849 -0.001831108 0.004810946 -0.006587356 -0.000180408 -0.001185475 0.004612420 0.000080858 -0.003858292 0.003860401 0.003595497 0.000510725 -0.000679956 -0.005740536 -0.005694255 -0.006046975 0.001445810 0.001204992 0.002021871 0.002146176 0.000276039 0.018833777 -0.002640298 0.002521257 0.003303029 -0.005291294 -0.001568815 0.005737285 -0.003092950 0.001630386 -0.005234537 -0.000344276 -0.002476771 -0.003899570 0.002890174 0.003512298 0.003288218 0.000747524 0.000678735 -0.003855194 -0.003093425 0.000318771 0.003271036 -0.003868149 -0.005261472 -0.001160311 -0.000939757 0.008169053 0.001591692 0.006546455 0.004027871 0.067725441 0.016163589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1411.09797693542 -1411.09799793892 -0.000021003500 -1411.09799750991 0.000000429007 -1411.09799814809 -0.000000638179 -1411.09799817566 -0.000000027571 -1411.09799818473 -0.000000009064 -1411.09799818518 -0.000000000450 -1411.09799818516 0.000000000020 -1411.09799818520 -0.000000000046 -1411.09799819 9 1.405360406723e+03 -7.252201478037e+03 2.464522707469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285952. IVT= 235688 IEndB= 235688 NGot= 2818572288 MDV= 2187803285 LenX= 2187803285 LenY= 2187732088 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -100.701070 -18.828234 -18.758698 -14.082343 -14.079887 -14.026045 -13.990833 -9.990103 -9.969112 -9.968246 -9.961145 -9.959202 -9.955045 -9.954771 -9.938126 -9.926539 -9.921703 -9.920575 -9.920439 -9.913934 -9.911701 -9.903778 -9.180096 -7.005805 -6.992178 -6.991801 -1.007016 -0.986319 -0.938017 -0.836807 -0.826404 -0.810276 -0.775214 -0.763096 -0.752141 -0.697512 -0.690612 -0.667856 -0.645541 -0.639144 -0.606026 -0.577090 -0.566159 -0.560413 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31.422440 31.452701 31.476186 31.499832 41.476068 41.585873 217.710966 137.016894 29.117679 29.116789 22.046804 22.045078 22.048397 22.047560 15.960189 15.952753 15.956464 15.958184 15.959426 15.955680 15.954663 15.954432 15.953768 15.954340 15.953981 15.954566 15.954019 15.955827 15.955719 21.398075 20.479114 20.497463 20.497546 2.447970 1.864127 2.396392 2.136771 2.010265 1.867432 2.009197 2.096648 1.806251 1.821868 1.650697 1.827344 1.591199 1.457912 1.740969 1.687707 1.460499 1.653383 1.581142 1.603619 1.368941 1.714853 1.327804 1.478248 1.234847 1.404588 1.233544 1.185528 1.390388 1.457031 1.453968 1.387436 1.524066 1.222132 1.316636 1.374936 1.420284 1.237924 1.327407 1.685489 1.135717 1.379169 1.326189 1.480143 1.425348 1.404247 1.649722 1.940191 1.787911 2.036232 2.341322 2.052421 1.845632 1.628294 1.821308 1.641224 1.945829 1.765116 1.971340 1.811668 1.517879 1.480260 1.948464 2.653182 2.784615 1.882120 1.871617 1.778836 1.486631 1.679180 1.702950 1.563187 1.515576 1.363286 1.294979 1.144636 1.386306 1.491787 1.326746 1.483634 1.427800 1.316055 1.445024 1.400046 1.344731 1.270217 1.228218 1.130717 1.531379 1.412612 1.466313 1.409155 1.343182 1.440394 1.170015 1.665717 1.496786 1.396123 1.266843 1.669948 1.389642 1.602398 1.611346 1.633337 1.388142 1.663753 1.572533 1.357769 1.850933 1.521744 1.694314 1.781161 1.427091 1.625649 1.568096 2.069927 2.238142 2.081426 2.050029 1.682639 2.077401 2.062492 1.745735 1.710189 2.514684 1.800353 1.883802 2.270316 2.096041 2.004696 1.929459 2.051628 2.069938 1.836785 2.198952 2.438833 2.361888 2.434482 2.866151 2.820567 2.519515 2.313677 2.352242 2.189002 2.162613 1.895670 1.923524 2.149957 2.250616 2.152107 2.731701 2.301519 2.394917 2.387845 2.647144 2.153128 2.481179 2.648920 2.613065 2.479819 2.386764 2.522643 2.514158 2.586747 2.537963 2.445772 2.737666 2.615296 2.835831 2.773952 2.501280 2.724336 2.643327 2.786643 2.675077 2.769351 2.842771 2.897523 2.785869 2.974900 2.998108 2.955552 2.944838 2.790609 2.596882 2.798672 2.766882 2.948590 3.107350 2.834153 2.880448 2.771011 2.722899 3.056148 2.775586 2.745612 2.994082 2.927784 2.985553 3.090947 2.876235 2.784431 2.914152 2.944911 3.561829 3.355775 3.247402 3.350333 3.386614 3.617052 3.818538 3.198935 5.117984 5.195290 16.519245 16.515263 16.579954 34.860720 57.407620 57.404650 57.405715 57.401806 57.391945 57.403582 57.406862 57.404867 57.393827 57.394980 57.400572 57.391785 57.398485 57.399687 57.385698 80.093912 80.066881 80.052781 80.067972 105.845714 105.843977 561.920048 1.405360406723D+03 PT12166.900S Mon Sep 4 18:06:36 2017 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 39 40 41 Cl O O N 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 H H H H H H H -0.005925 -0.424521 -0.233237 -0.040474 0.043209 -0.000333 -0.071251 0.127374 0.298335 -0.590465 0.444268 -0.775118 -0.772313 -0.348625 -0.327253 -0.346271 -0.255461 -0.230120 -0.218163 -0.186668 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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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 N 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97457 1.01041 1.08760 0.92720 1.78346 1.80121 1.80289 0.22883 0.22792 0.22737 0.67758 0.89842 0.92443 0.59692 0.95543 0.96637 1.13231 0.85944 0.93597 0.94185 1.07444 1.32748 1.04525 0.27840 0.53336 0.35402 1.13259 0.85908 0.96782 0.93525 0.89537 1.26714 1.17919 0.21121 0.42826 0.37505 1.15933 0.83091 0.84568 0.68013 1.04131 1.02644 0.97538 0.25039 0.22401 0.07491 1.16008 0.82994 0.91033 0.81378 0.77964 0.96885 1.05605 0.02628 0.27028 0.24703 1.16011 0.83001 0.91342 0.82732 0.85861 0.88455 1.06939 0.15851 0.10763 0.25426 1.15990 0.83025 0.89842 0.76350 0.89123 0.95703 1.04168 0.18179 0.20927 0.18479 1.17452 0.81373 0.73268 0.60620 0.87804 0.86708 0.74394 0.05413 0.02381 0.00777 1.17441 0.81390 0.72517 0.53720 0.82329 0.86253 0.87255 0.00026 -0.01202 -0.05797 1.17427 0.81409 0.72837 0.67210 0.91749 0.81307 0.92436 0.20498 0.06241 0.16847 1.17436 0.81385 0.74723 0.45886 0.88538 0.80446 0.90557 -0.15521 0.17014 -0.18089 1.17425 0.81422 0.72346 0.72321 0.93081 0.85481 0.92001 0.22088 0.15298 0.20714 1.17423 0.81427 0.72018 0.74837 0.93459 0.92363 0.85608 0.24350 0.21887 0.13798 1.17446 0.81396 0.77347 0.51056 0.92300 0.78526 0.85158 0.10189 0.16257 0.13238 1.17437 0.81397 0.75242 0.55232 0.90937 0.79463 0.91459 0.01064 0.21085 0.22374 1.17438 0.81398 0.75390 0.56354 0.92479 0.76745 0.92042 0.06545 0.19529 0.18061 1.17436 0.81406 0.75106 0.53896 0.92735 0.79449 0.89994 0.11023 0.18237 0.05070 1.17437 0.81406 0.75123 0.53453 0.90653 0.79941 0.91342 -0.01447 0.23039 0.11645 1.17440 0.81426 0.78515 0.41466 0.86240 0.84746 0.86857 0.16045 0.11919 0.10576 1.17452 0.81397 0.75083 0.66204 0.75795 0.83314 0.93826 -0.03745 0.20361 0.01650 1.17443 0.81425 0.78892 0.44792 0.87129 0.87966 0.82829 0.18615 0.15422 0.14643 1.17438 0.81431 0.75505 0.66369 0.91531 0.89070 0.82242 0.18130 0.15808 0.12097 0.51178 0.24477 0.51207 0.22277 0.50839 0.24500 0.50906 0.24676 0.51053 0.27049 0.50962 0.26840 0.51206 0.26493 0.51055 0.22309 0.50706 0.23234 0.45876 0.17744 0.51656 0.23548 0.51011 0.20527 0.51179 0.23108 0.51173 0.23318 0.50624 0.19465 0.51194 0.22921 0.51077 0.25541 0.51186 0.25855 0.51178 0.25737 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 39 40 41 Cl O O N 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 H H H H H H H -0.058458 -0.482522 -0.250960 -0.108513 -0.062279 -0.063803 -0.117874 0.098108 0.260698 -0.479622 0.376262 -0.721778 -0.771690 -0.229115 -0.356906 -0.359817 -0.243525 -0.225911 -0.152313 -0.113347 -0.291565 -0.496204 0.243446 0.265158 0.246602 0.244181 0.218985 0.221987 0.223008 0.266355 0.260591 0.363791 0.247967 0.284627 0.257138 0.255083 0.299116 0.258849 0.233817 0.229592 0.230840 0.00000 2.35857177e+00 1.37616826e+00 -7.69902349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9949 3.4979 -1.9569 7.2113 -132.3906 -148.3244 -134.0239 -1.0921 8.2256 2.5215 5.8557 -10.0781 4.2224 -1.0921 8.2256 2.5215 216.4802 -8.4102 -14.1484 45.5913 -63.8409 13.8735 33.3053 11.6849 -31.0265 -21.1361 -6523.3789 -3185.5532 -987.6612 186.6542 472.9190 265.5813 145.2766 154.6030 42.1066 -1647.4968 -1222.1759 -731.1809 -3.9923 75.1308 35.4054 0 -1411.0979982 6.205E-9 2.539E-5 4.3535602,-7.4928217,3.1392615,-0.8119786,6.115519,1.8746687 C01 [X(C15H19Cl1N4O2)] 2.3585718 1.3761683 -0.7699023 @ -0.000020086 0.000007942 0.000009230 -0.000026037 -0.000009338 -0.000008575 -0.000071659 0.000014148 0.000015907 0.000018157 0.000040551 0.000004504 0.000085570 0.000017245 -0.000020951 0.000038800 -0.000069983 0.000006749 0.000053099 -0.000033259 -0.000063170 -0.000038920 0.000012349 -0.000028248 0.000045073 -0.000014506 -0.000019706 -0.000000689 0.000015473 0.000029519 0.000035043 -0.000023489 -0.000038194 0.000036852 0.000029872 0.000023461 -0.000036914 -0.000007143 0.000004314 -0.000076127 -0.000065808 0.000029512 -0.000026171 0.000019977 0.000017893 -0.000037274 0.000006430 0.000028584 0.000004595 0.000002640 -0.000002995 0.000012670 -0.000005369 0.000001669 -0.000046417 0.000026399 -0.000001594 0.000034946 -0.000006094 0.000001201 -0.000076862 0.000048870 0.000029650 0.000025764 -0.000027335 0.000003399 -0.000000886 0.000018484 0.000008777 0.000010383 -0.000004013 -0.000010208 0.000002454 -0.000008329 0.000001074 -0.000009720 0.000001649 -0.000002576 -0.000006222 -0.000003617 0.000008412 0.000004916 0.000009150 0.000007615 0.000007095 0.000000180 0.000003441 0.000010060 0.000006483 -0.000002620 -0.000007578 0.000020166 -0.000011683 0.000044720 0.000001674 -0.000001855 0.000003433 -0.000005604 -0.000000468 0.000007759 -0.000005920 -0.000000859 0.000002793 0.000003403 0.000003760 0.000002902 -0.000001673 0.000005088 0.000011570 -0.000006737 -0.000007278 -0.000004653 -0.000001185 -0.000006319 -0.000004733 -0.000006088 -0.000007901 -0.000004812 0.000004554 -0.000004244 -0.000002896 -0.000002148 -0.000004313 303.6390999999998 AuxInfo=1/0/N:12,13,22,15,16,17,18,14,10,21,19,11,20,9,8,1,7,6,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:41ClOONN2N2N2CCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s2;s8;s4s8;s8;s9;s9;s5s9;s11;s11;s15;s16;s4s7;s1s17s18;s6s7;s3;s10;s10;s12;s12;s12;s13;s13;s13;s14;s2;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000164217 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H19ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6390999999998 0 1 AuxInfo=1/0/N:12,13,22,15,16,17,18,14,10,21,19,11,20,9,8,1,7,6,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:41ClOONN2N2N2CCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s2;s8;s4s8;s8;s9;s9;s5s9;s11;s11;s15;s16;s4s7;s1s17s18;s6s7;s3;s10;s10;s12;s12;s12;s13;s13;s13;s14;s2;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1040.inp" -scrdir="/scratch/" chk=000164217-Freq.chk nprocshared=12 mem=21GB #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 000164217 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 35 16 16 14 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 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 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 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| 0.000226 0.000059 0.137059 0.027064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.891191e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1971.2203939529 266 616 266 85 85 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 41 41 41 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 0 0 0 303.6390999999998 AuxInfo=1/0/N:12,13,22,15,16,17,18,14,10,21,19,11,20,9,8,1,7,6,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:41ClOONN2N2N2CCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s2;s8;s4s8;s8;s9;s9;s5s9;s11;s11;s15;s16;s4s7;s1s17s18;s6s7;s3;s10;s10;s12;s12;s12;s13;s13;s13;s14;s2;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.739655 0.000000 10.414126 4.049450 0.000000 6.731547 2.995681 5.598262 0.000000 8.966782 2.657800 1.457954 4.415624 0.000000 6.770954 4.349427 6.771057 1.405014 5.654078 0.000000 7.080602 4.363383 7.287077 2.242448 6.182787 2.322806 0.000000 6.184990 1.474562 4.353517 2.528458 2.918987 3.655007 4.422824 0.000000 6.927198 2.505715 3.758829 3.920441 2.488447 4.916384 5.970642 1.606340 0.000000 6.940437 2.462394 4.495857 1.466809 3.276792 2.474034 3.682107 1.562121 2.592747 0.000000 4.648649 2.411186 5.842073 2.961563 4.393531 3.749747 4.449809 1.536774 2.603173 2.562803 0.000000 6.662626 3.005985 4.431742 5.116419 3.269127 6.157738 6.944982 2.591788 1.561167 3.966871 3.013807 0.000000 6.983651 3.899616 4.716903 4.421451 3.684696 5.039512 6.598876 2.635421 1.554526 3.080119 3.196166 2.527034 0.000000 8.422937 2.954496 2.291513 4.483356 1.307603 5.572142 6.511347 2.602073 1.533499 3.106695 3.954957 2.473916 2.487332 0.000000 4.107983 3.728832 6.838690 3.233429 5.441240 3.475523 4.667827 2.584314 3.406008 3.008792 1.418537 3.958075 3.352689 4.818027 0.000000 4.108716 2.707530 6.482483 3.952697 5.038389 4.801972 4.928102 2.553914 3.490117 3.779261 1.417057 3.308587 4.315879 4.764438 2.436494 0.000000 2.794885 4.843701 8.176584 4.364330 6.758589 4.382729 5.339836 3.883534 4.648630 4.378970 2.465070 4.888451 4.518453 6.124314 1.412101 2.824114 0.000000 2.797050 4.102615 7.878773 4.924105 6.436172 5.501266 5.568604 3.863307 4.712013 4.944044 2.464612 4.376379 5.279737 6.082516 2.825219 1.411674 2.456529 0.000000 6.921106 3.047272 6.001842 1.378570 4.851535 2.278418 1.357453 3.205832 4.737845 2.591235 3.512743 5.711233 5.527443 5.210554 4.039633 4.066470 4.963349 4.983708 0.000000 1.825361 4.970780 8.609532 5.078528 7.159827 5.309327 5.747104 4.359723 5.163936 5.164718 2.823299 5.039341 5.338780 6.640157 2.426562 2.425911 1.406830 1.407266 5.362205 0.000000 6.961412 4.925216 7.624895 2.149219 6.519459 1.362952 1.391298 4.556421 5.987749 3.547890 4.498615 7.109652 6.286238 6.622579 4.316382 5.260559 4.968994 5.812634 2.154126 5.673609 0.000000 11.106878 4.426701 1.474157 5.972713 2.384111 7.199812 7.292005 5.101617 4.871857 5.158254 6.568549 5.476623 5.992249 3.557986 7.668647 7.056364 8.983687 8.462459 6.070684 9.311674 7.837145 0.000000 6.937484 3.433844 5.052094 2.051636 3.935534 2.443799 4.247061 2.222095 2.828922 1.100052 2.899177 4.272636 2.711596 3.457305 2.853620 4.278155 4.204282 5.283604 3.390125 5.232278 3.747196 5.891783 0.000000 8.002487 2.665559 3.645996 2.112030 2.634440 3.137457 4.126485 2.182202 2.818038 1.104168 3.501387 4.255395 3.429938 2.737353 4.083094 4.606610 5.467042 5.871049 2.984151 6.208633 4.116893 4.240812 1.783458 0.000000 6.804684 2.588350 4.340081 5.205185 3.170990 6.387671 6.801286 2.750443 2.206484 4.224097 3.197020 1.102684 3.496403 2.811654 4.398204 3.124122 5.275376 4.263598 5.538043 5.195870 7.180018 5.139140 4.771576 4.440913 0.000000 5.742647 3.527178 5.505298 5.331147 4.287181 6.223237 7.072530 2.915281 2.201808 4.319377 2.754055 1.103283 2.711050 3.441425 3.476226 2.906883 4.159150 3.694661 5.950852 4.228187 7.152235 6.538624 4.490204 4.841350 1.793384 0.000000 7.531548 3.941631 4.398272 6.044916 3.528045 7.064780 7.956829 3.555929 2.204350 4.782679 4.079847 1.105672 2.818456 2.619886 4.904454 4.385537 5.807715 5.374781 6.697814 5.988700 8.084401 5.565370 4.989346 4.918055 1.792945 1.788963 0.000000 7.668007 4.690842 4.834869 5.495461 4.033814 6.123240 7.682214 3.585398 2.189497 4.111510 4.146477 2.693904 1.105658 2.730020 4.324189 5.112821 5.366162 6.026353 6.576554 6.110856 7.382818 6.225288 3.751234 4.306143 3.746749 2.923248 2.532027 0.000000 7.555558 4.271895 4.723390 4.144266 3.827864 4.588027 6.373589 2.967294 2.230913 2.816644 3.690274 3.515379 1.104530 2.751667 3.660337 4.977258 4.904532 5.960859 5.384327 5.906383 5.910185 5.974214 2.180324 3.040484 4.389063 3.777152 3.798061 1.781829 0.000000 6.048650 4.221985 5.728888 4.514074 4.584592 4.959145 6.565800 2.854647 2.197930 3.394316 2.843087 2.813765 1.102342 3.460760 2.648886 3.930477 3.624252 4.652917 5.618118 4.501674 6.166259 6.942464 2.920085 4.028011 3.788405 2.546462 3.258705 1.780260 1.792657 0.000000 9.155087 4.054108 2.440114 5.374600 2.094079 6.340729 7.476068 3.580191 2.264201 3.942534 4.837228 3.007906 2.636562 1.102992 5.538370 5.692085 6.819724 6.946997 6.207916 7.413707 7.476018 3.892415 4.061509 3.517007 3.525899 3.930056 2.757519 2.464972 2.806053 3.708848 0.000000 7.716470 1.012844 3.085066 3.434449 1.770811 4.815638 4.886614 2.009824 2.541997 2.698525 3.276566 3.147667 3.997932 2.418011 4.528030 3.668507 5.731957 5.074449 3.532595 5.934580 5.449350 3.417739 3.668280 2.478832 2.718996 3.924014 3.874138 4.660913 4.282463 4.559338 3.496963 0.000000 4.948204 4.152546 6.756774 3.055253 5.452802 3.023706 4.714482 2.818596 3.481364 2.732965 2.192596 4.361499 3.069510 4.753810 1.094402 3.438916 2.153521 3.918582 4.144833 3.407158 4.091850 7.657271 2.203491 3.770819 4.949202 4.016554 5.196906 4.076118 3.067165 2.429830 5.355414 4.798047 0.000000 4.973288 2.298523 6.052826 4.282824 4.664952 5.343036 5.154311 2.726283 3.584372 4.064396 2.164233 3.216213 4.720235 4.611132 3.421845 1.092577 3.916224 2.176438 4.170820 3.420854 5.722832 6.479306 4.763650 4.687663 2.674974 3.076526 4.253440 5.434023 5.416535 4.550578 5.592446 3.184637 4.339142 0.000000 2.925747 5.829940 8.991635 4.958359 7.608548 4.680551 5.853588 4.764805 5.444144 5.034506 3.456411 5.772384 5.051637 6.901553 2.182172 3.917536 1.093589 3.445623 5.651263 2.177302 5.259913 9.849389 4.661522 6.125930 6.261867 5.013453 6.618055 5.855111 5.307592 4.079404 7.510359 6.682991 2.480890 5.009447 0.000000 2.928065 4.719878 8.508624 5.815994 7.097208 6.443160 6.224958 4.736562 5.538665 5.889810 3.456559 4.990078 6.220390 6.835254 3.918904 2.183244 3.445365 1.093777 5.687776 2.177175 6.619947 8.997004 6.313746 6.757064 4.702942 4.318442 5.932498 6.895773 6.961479 5.628472 7.712727 5.666609 5.011988 2.519569 4.345684 0.000000 7.163607 2.497432 5.557434 2.168991 4.426229 3.310942 2.188205 3.152238 4.631522 2.941330 3.603829 5.421316 5.685233 4.976923 4.460560 3.890130 5.391665 4.924579 1.084825 5.575127 3.216730 5.474197 3.931652 3.149733 5.054214 5.762033 6.393467 6.663895 5.686539 5.866795 6.034928 2.926348 4.736785 3.708957 6.216055 5.492599 0.000000 7.285360 5.997405 8.650858 3.197714 7.572727 2.142220 2.187007 5.570731 6.966815 4.537281 5.389065 8.091205 7.133068 7.635430 5.006969 6.123053 5.463354 6.507539 3.202385 6.200371 1.086654 8.859604 4.582055 5.106583 8.202588 8.065526 9.063638 8.224234 6.700871 6.935197 8.448190 6.534928 4.716808 6.657474 5.566689 7.292185 4.235871 0.000000 12.163084 5.514763 2.048134 6.953475 3.302695 8.123073 8.273359 6.120178 5.752002 6.110117 7.606290 6.331659 6.751276 4.329572 8.668135 8.122817 10.001586 9.528761 7.087930 10.364030 8.779966 1.101361 6.760289 5.138055 6.045118 7.417806 6.277431 6.863919 6.677807 7.757934 4.427746 4.503171 8.599102 7.546889 10.843012 10.062588 6.522285 9.775890 0.000000 10.986258 4.292630 2.134541 5.371273 2.658319 6.542694 6.516995 4.973865 5.047051 4.759627 6.438391 5.864242 6.137305 3.875564 7.476895 6.995963 8.803669 8.395116 5.383825 9.187763 7.079207 1.104496 5.535392 3.782105 5.543451 6.862569 6.122285 6.535800 5.984518 7.037343 4.352138 3.345742 7.411640 6.478209 9.636058 8.969955 4.842315 8.066974 1.809166 0.000000 10.901767 4.252444 2.133741 6.236317 2.658930 7.554578 7.405746 5.177322 5.021029 5.497941 6.531276 5.352127 6.318881 3.871631 7.756781 6.797398 8.992250 8.171894 6.162938 9.152709 8.099590 1.104456 6.339181 4.719342 4.810411 6.396951 5.473492 6.558111 6.470659 7.191546 4.339629 3.288788 7.899418 6.080359 9.930099 8.585925 5.409521 9.151096 1.809376 1.810286 0.000000 C15H19ClN4O2 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 0 0 0 303.6390999999998 AuxInfo=1/0/N:12,13,22,15,16,17,18,14,10,21,19,11,20,9,8,1,7,6,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:41ClOONN2N2N2CCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s2;s8;s4s8;s8;s9;s9;s5s9;s11;s11;s15;s16;s4s7;s1s17s18;s6s7;s3;s10;s10;s12;s12;s12;s13;s13;s13;s14;s2;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3637430 0.1637708 0.1309126 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= 15225 NPrTT= 76763 LenC2= 13381 LenP2D= 42475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.20D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1410.75487503543 -1410.77145200905 -0.016576973626 -1411.02134953984 -0.249897530783 -1411.03427760015 -0.012928060317 -1411.09297184058 -0.058694240426 -1411.09724697495 -0.004275134373 -1411.09766494926 -0.000417974310 -1411.09770258982 -0.000037640556 -1411.09771564600 -0.000013056178 -1411.09799546137 -0.000279815368 -1411.09799561788 -0.000000156515 -1411.09799594756 -0.000000329682 -1411.09799621324 -0.000000265681 -1411.09799625776 -0.000000044514 -1411.09799625977 -0.000000002009 -1411.09799626008 -0.000000000309 -1411.09799626008 -0.000000000004 -1411.09799626009 -0.000000000014 -1411.09799626 18 1.405360545494e+03 -7.252201699991e+03 2.464522764284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640286392. IVT= 236128 IEndB= 236128 NGot= 2818572288 MDV= 2187802845 LenX= 2187802845 LenY= 2187731648 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062414. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.07D+02 7.73D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.18D+02 2.47D+00. 123 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 6.52D-01 1.17D-01. 123 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.49D-04 3.36D-03. 86 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.15D-07 2.18D-05. 9 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.19D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.65D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 590 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.272 1.347 170.232 -8.631 0.626 172.522 442.598 2.390 269.925 -26.731 1.641 372.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4015.700S Mon Sep 4 18:12:20 2017 -100.70107 -18.82823 -18.75869 -14.08234 -14.07988 -14.02604 -13.99083 -9.99009 -9.96911 -9.96825 -9.96114 -9.95921 -9.95504 -9.95476 -9.93812 -9.92655 -9.92170 -9.92058 -9.92045 -9.91395 -9.91170 -9.90378 -9.18009 -7.00580 -6.99218 -6.99180 -1.00702 -0.98631 -0.93801 -0.83681 -0.82640 -0.81028 -0.77521 -0.76309 -0.75214 -0.69751 -0.69062 -0.66786 -0.64554 -0.63914 -0.60603 -0.57709 -0.56616 -0.56041 -0.54429 -0.52832 -0.51809 -0.49239 -0.48259 -0.46405 -0.44888 -0.44603 -0.42808 -0.42736 -0.41827 -0.41406 -0.40465 -0.40277 -0.40255 -0.39024 -0.38697 -0.38311 -0.37641 -0.36793 -0.35892 -0.35848 -0.35056 -0.34415 -0.34179 -0.33702 -0.32305 -0.31892 -0.31605 -0.29856 -0.28667 -0.26865 -0.26693 -0.25598 -0.25057 -0.23952 -0.23728 -0.23408 -0.22659 -0.21919 -0.21201 -0.08318 -0.05146 -0.04997 -0.03445 -0.01311 -0.01020 0.00820 0.04721 0.05715 0.06856 0.07627 0.08288 0.08534 0.09217 0.10151 0.10518 0.10775 0.11637 0.11972 0.12446 0.13639 0.13857 0.14103 0.14290 0.14797 0.15213 0.15642 0.16160 0.16224 0.16813 0.17127 0.17508 0.18503 0.18647 0.19621 0.20450 0.21156 0.22150 0.22370 0.22666 0.23388 0.23917 0.24272 0.25229 0.25870 0.26584 0.26717 0.27849 0.28544 0.29427 0.29457 0.30097 0.30880 0.31139 0.31623 0.32863 0.33418 0.33481 0.34959 0.35300 0.35651 0.35848 0.36799 0.37497 0.37752 0.38038 0.39371 0.39693 0.40361 0.41089 0.42010 0.43318 0.43840 0.44350 0.45671 0.46264 0.47148 0.47581 0.48372 0.49635 0.50104 0.50900 0.52184 0.53770 0.54119 0.55077 0.56587 0.57696 0.58266 0.59889 0.61313 0.61666 0.61883 0.62642 0.63351 0.63843 0.64805 0.67994 0.68657 0.69622 0.70838 0.71325 0.73912 0.75779 0.76981 0.78050 0.78320 0.79964 0.81123 0.82844 0.83417 0.84978 0.85535 0.88720 0.89115 0.91477 0.92693 0.93782 0.95320 0.96058 0.97293 0.97560 0.99177 1.00545 1.01465 1.02644 1.03846 1.04901 1.05724 1.06884 1.08393 1.11256 1.12356 1.12873 1.14596 1.15436 1.16700 1.17944 1.20055 1.20886 1.22622 1.24688 1.24808 1.27668 1.30552 1.33606 1.35132 1.36426 1.40653 1.42326 1.47199 1.49528 1.53352 1.68797 1.82283 5.87724 5.90876 5.91319 8.80919 22.30753 22.43994 22.47131 22.47950 22.49113 22.53695 22.56789 22.56881 22.60429 22.62730 22.63636 22.67064 22.69857 22.70363 22.78105 31.42245 31.45270 31.47619 31.49983 41.47607 41.58588 217.71097 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 39 40 41 Cl O O N 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 H H H H H H H -0.058473 -0.482589 -0.250972 -0.108591 -0.062200 -0.063816 -0.117888 0.098597 0.260612 -0.479804 0.375900 -0.721646 -0.771626 -0.229184 -0.356775 -0.359934 -0.243579 -0.225909 -0.152005 -0.113317 -0.291571 -0.496148 0.243470 0.265190 0.246583 0.244167 0.218966 0.221968 0.223010 0.266346 0.260520 0.363783 0.247912 0.284764 0.257149 0.255095 0.298931 0.258852 0.233806 0.229581 0.230826 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 N N N N C C C C C C C C C C C C C C C -0.058473 -0.118806 -0.250972 -0.108591 -0.062200 -0.063816 -0.117888 0.098597 0.260612 0.028855 0.375900 -0.011931 -0.060302 0.031336 -0.108862 -0.075170 0.013570 0.029186 0.146926 -0.113317 -0.032719 0.198066 0.00000 2.25091228e+00 -1.61910730e+00 6.01627808e-01 2.68271657e+02 1.34651723e+00 1.70232462e+02 -8.63062984e+00 6.25733291e-01 1.72521840e+02 -9.1210 -6.2147 -0.0009 0.0011 0.0013 1.6889 31.5964 36.5271 43.6295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5778 36.5257 43.5683 49.0037 52.2133 61.2469 97.2757 100.0557 118.8474 150.6124 151.5290 163.6531 186.3876 205.0920 234.9300 248.6565 256.5107 280.5010 289.0310 292.0838 303.7436 317.4433 328.2216 351.9757 357.6752 412.1389 415.3653 442.4073 469.6707 484.4191 506.9472 548.1541 570.3571 613.9361 626.6569 647.0649 668.2975 709.9466 729.8797 740.7971 774.9410 820.7314 833.8547 834.8529 840.4273 844.9823 868.0419 906.1419 916.0370 921.3844 934.9761 939.9628 948.7496 960.8734 965.2250 982.5459 996.3043 999.7130 1003.1729 1035.5508 1056.7573 1076.4868 1107.4485 1111.7684 1113.5684 1142.2087 1148.6372 1158.4450 1178.2282 1178.8904 1189.2284 1206.4294 1229.8317 1239.0200 1282.3226 1294.9753 1314.0710 1323.0685 1335.8312 1367.3168 1375.5615 1388.8970 1393.1406 1399.7909 1420.5467 1426.9265 1442.9168 1449.6430 1463.9386 1469.2463 1473.1007 1475.1203 1479.4726 1486.8593 1491.5755 1578.5937 1584.3858 1599.8635 2984.3674 2986.7077 2988.5339 3029.3850 3058.5562 3073.8270 3081.8338 3085.3063 3100.2914 3104.1841 3105.6223 3126.2650 3143.8464 3149.6627 3161.1698 3172.5152 3184.6215 3251.6131 3270.2611 9.6052 3.9415 5.1981 4.5868 2.8096 3.9821 4.6077 2.9548 2.6573 4.8779 2.4651 5.3199 4.2648 2.8573 2.8583 1.6220 1.6772 1.6157 4.1489 4.2219 3.1607 4.7080 3.4875 3.9354 3.4084 3.1945 3.1059 4.4921 3.7282 3.9477 3.8921 4.1591 3.1459 4.0909 7.1327 4.4626 3.3860 4.9573 3.9773 5.5378 1.1025 1.5703 1.9201 1.9655 1.4300 1.3881 2.8814 3.3115 2.3494 3.3897 1.6322 1.6647 1.6415 3.3633 2.2965 1.4304 2.0988 4.3015 2.5918 2.6077 3.5947 2.6112 2.2527 1.2493 1.5313 2.4063 1.5056 3.1117 1.6919 2.2160 1.1408 3.2405 2.7116 3.2711 2.0560 1.2668 1.4721 2.3561 1.7870 5.3866 1.1949 3.4009 1.8859 1.3579 1.1778 2.5564 1.4015 1.0563 1.0563 1.0524 1.0526 1.1330 2.1521 1.0800 1.0783 8.3589 7.4982 6.2456 1.0297 1.0353 1.0361 1.0631 1.0902 1.0991 1.0989 1.1056 1.0991 1.0986 1.1007 1.1020 1.0680 1.0880 1.0896 1.0961 1.0955 1.0976 1.1014 0.0056 0.0031 0.0058 0.0065 0.0045 0.0088 0.0257 0.0174 0.0221 0.0652 0.0333 0.0839 0.0873 0.0708 0.0929 0.0591 0.0650 0.0749 0.2042 0.2122 0.1718 0.2795 0.2214 0.2873 0.2569 0.3197 0.3157 0.5180 0.4845 0.5458 0.5893 0.7363 0.6030 0.9085 1.6503 1.1009 0.8910 1.4721 1.2484 1.7906 0.3901 0.6232 0.7866 0.8071 0.5951 0.5839 1.2792 1.6020 1.1616 1.6955 0.8406 0.8666 0.8706 1.8296 1.2606 0.8136 1.2275 2.5329 1.5368 1.6476 2.3652 1.7828 1.6278 0.9098 1.1188 1.8496 1.1704 2.4604 1.3838 1.8145 0.9506 2.7789 2.4164 2.9587 1.9919 1.2516 1.4977 2.4300 1.8787 5.9334 1.3321 3.8653 2.1566 1.5677 1.4003 3.0668 1.7193 1.3078 1.3338 1.3385 1.3458 1.4525 2.7754 1.4068 1.4134 12.2727 11.0900 9.4187 5.4035 5.4414 5.4521 5.7484 6.0090 6.1185 6.1496 6.2006 6.2245 6.2372 6.2546 6.3460 6.2194 6.3594 6.4153 6.5001 6.5458 6.8373 6.9401 0.5968 0.5849 1.0059 0.2593 1.4225 0.4421 0.2286 0.5097 2.5607 4.0148 4.5314 0.4986 0.8965 0.7361 1.3006 1.0154 1.8531 0.2418 5.0737 0.8755 0.9312 7.3504 1.5762 11.3825 6.8309 0.9892 1.7236 18.6980 13.2824 14.1179 3.4639 4.0286 15.1238 10.5817 0.4991 9.6761 24.1681 6.8234 7.6058 18.6398 146.6743 60.2467 51.9395 21.4407 29.0329 2.7298 15.8893 32.8645 13.5438 14.7411 9.8779 3.2490 4.0017 15.0437 14.9673 2.1531 78.3352 27.0088 110.2025 33.0019 19.7700 33.5066 30.3011 0.1107 2.7641 3.2496 0.3174 2.4734 18.4901 2.2406 2.5747 14.0664 14.5051 23.4886 11.0804 0.7122 2.5190 13.1634 11.9742 2.1686 15.2632 4.6600 14.7158 11.4611 16.1617 23.7336 122.9898 13.9889 7.6320 2.9231 30.3406 11.2889 48.2315 8.4847 24.2176 0.9392 2.1811 21.5925 68.9721 18.5504 19.9101 19.4634 17.1618 25.4730 25.4453 40.2052 21.9316 8.5734 9.5474 37.6855 419.3722 14.8089 1.2873 3.7854 1.4487 1.7500 3.6650 17 8 8 7 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 1 1 1 1 1 1 1 0.00 0.29 0.00 0.04 -0.08 -0.02 0.06 0.04 0.03 -0.05 -0.08 -0.03 0.06 0.02 0.02 -0.09 -0.14 -0.01 -0.32 -0.21 -0.03 0.06 -0.06 -0.01 0.07 -0.04 0.00 0.05 -0.03 -0.05 0.05 -0.05 0.01 0.09 -0.05 0.01 0.07 -0.04 0.00 0.07 -0.01 0.01 0.07 -0.02 0.02 0.02 -0.01 0.01 0.06 0.06 0.02 0.01 0.08 0.01 -0.19 -0.13 -0.04 0.03 0.13 0.01 -0.25 -0.21 -0.02 0.06 0.09 0.06 0.13 -0.02 -0.03 0.04 0.03 -0.14 0.10 -0.05 0.01 0.09 -0.05 0.00 0.09 -0.04 0.02 0.10 -0.02 0.01 0.04 -0.02 0.00 0.07 -0.07 0.00 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