Gaussian 09 GINC-KIMIK2025 CBGUSER 000077980 EM64L-G09RevD.01 13-Jun-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 204.1405999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,6,10,5,7,8,9,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:30OO1NNC3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s9;s1s2s8;s11;s12s14;s1;s6;s6;s8;s10;s3;s11;s12;s4;s4;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18132.inp" -scrdir="/scratch/" chk=000077980.chk nprocshared=4 mem=7GB #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 000077980 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 16 16 16 13 16 13 9 10 21 8 24 25 6 7 10 8 17 18 9 11 13 19 12 20 14 22 15 23 15 26 27 28 29 30 1.3668 1.4308 1.2245 1.3767 1.3691 1.0107 1.464 1.0197 1.0198 1.4771 1.423 1.3758 1.5481 1.0974 1.0991 1.3966 1.409 1.5194 1.0947 1.3994 1.081 1.3996 1.0862 1.3978 1.0848 1.3935 1.0868 1.0871 1.0933 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 10 8 8 24 6 6 7 5 5 5 8 8 17 5 5 9 4 4 4 6 6 13 3 3 7 3 3 5 7 7 14 9 9 15 1 1 2 11 11 15 12 12 14 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 21 21 24 25 25 7 10 10 8 17 18 17 18 18 9 11 11 6 13 19 13 19 19 7 12 12 5 20 20 14 22 22 15 23 23 2 8 8 15 26 26 14 27 27 28 29 30 29 30 30 115.5806 110.177 124.8651 124.9578 109.3674 109.7081 105.7205 126.5597 125.7197 107.7207 114.2431 110.6915 106.8498 109.3648 109.2238 106.1179 107.0607 134.1683 118.771 110.7214 106.8854 107.2418 110.6736 112.9984 108.0613 107.1138 130.2233 122.6629 107.9279 120.1278 131.943 119.1938 121.1182 119.688 117.5463 121.4657 120.988 125.618 109.3499 125.016 120.7873 119.5207 119.692 121.0386 119.4038 119.5575 108.0883 110.2612 110.232 108.7376 108.7023 110.7501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 10 10 21 21 9 9 21 21 24 24 24 25 25 25 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 11 11 5 5 9 9 4 4 6 6 19 19 3 3 7 7 7 7 22 22 9 9 23 23 11 11 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 16 16 16 9 9 9 9 10 10 10 10 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 2 8 28 29 30 7 12 7 12 5 20 5 20 6 13 19 6 13 19 8 17 18 8 17 18 9 11 9 11 3 20 3 20 4 13 19 4 13 19 4 13 19 3 12 3 12 14 22 14 22 1 2 1 2 1 2 15 23 15 23 15 26 15 26 14 27 14 27 12 27 12 27 0.0023 -178.5934 -179.9254 61.3373 -61.2475 0.0055 -179.995 179.9133 -0.0872 -0.0053 179.6314 -179.9131 -0.2764 61.6652 -177.7178 -62.0308 -53.8648 66.7522 -177.5608 -134.9752 -11.0016 104.115 44.9902 168.9639 -75.9196 179.9708 -0.0252 0.0003 -179.9957 -179.9678 0.4546 0.0031 -179.5745 -159.9461 81.7162 -39.6258 75.372 -42.9657 -164.3078 -40.3621 -158.6998 79.9582 -0.0034 179.997 179.9933 -0.0063 -179.9942 -0.0217 0.0102 179.9827 175.3175 -3.2886 -64.035 117.359 60.1794 -118.4266 -179.9979 0.0021 0.0015 -179.9985 -0.0097 179.9943 -179.9826 0.0214 -0.0007 179.9953 179.9993 -0.0048 0.0049 -179.9911 -179.9991 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7171 LenP2D= 24012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.98D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00328 0.00548 0.00792 0.00966 0.01475 0.01760 0.02010 0.02040 0.02054 0.02085 0.02094 0.02106 0.02136 0.02145 0.02153 0.02308 0.02357 0.02502 0.03523 0.04455 0.04598 0.05131 0.05404 0.05643 0.06776 0.09844 0.10147 0.10808 0.12932 0.15584 0.15923 0.15939 0.15995 0.15999 0.16000 0.16006 0.16017 0.16088 0.16248 0.16290 0.17610 0.21726 0.22007 0.22517 0.23039 0.24176 0.24420 0.24930 0.25066 0.25522 0.26866 0.27878 0.31181 0.33123 0.33776 0.34106 0.34193 0.34378 0.34421 0.34545 0.34832 0.35168 0.35228 0.35354 0.35575 0.35972 0.36612 0.39596 0.41337 0.41663 0.42969 0.43675 0.44186 0.44606 0.45491 0.45863 0.46014 0.46466 0.48032 0.50084 0.50444 0.50982 0.91654 RFO step: Lambda=-1.08823480D-07. 1 2 3 0.00125834 0.00000122 0.00000000 0.00000101 0.00000016 0.00000016 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 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 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 2.61571 2.80781 2.37378 2.64472 2.65240 1.92230 2.77792 1.93362 1.93771 2.84828 2.75192 2.63745 2.99420 2.09290 2.09325 2.72285 2.68615 2.88440 2.08545 2.66987 2.05797 2.66211 2.07075 2.66411 2.07111 2.69705 2.07069 2.07087 2.07627 2.08354 2.08418 2.02423 1.90562 2.18966 2.18781 1.99998 1.97526 1.98269 2.21710 2.20904 1.85668 2.01798 1.93403 1.92247 1.86882 1.84606 1.86662 1.87718 2.33147 2.07452 1.98176 1.87110 1.92168 1.90441 1.88943 1.89376 1.86823 2.27756 2.13739 1.91707 2.11044 2.25566 2.07575 2.10675 2.10068 2.04924 2.12417 2.10978 2.16004 1.95531 2.16755 2.11511 2.08823 2.07985 2.11436 2.08445 2.08437 1.82801 1.92530 1.90661 1.94644 1.93819 1.91737 -0.07001 3.04669 2.98928 0.89273 -1.21653 0.00191 -3.13492 3.12983 -0.00701 -0.00216 3.13479 -3.13010 0.00685 0.97054 3.07522 -1.15110 -1.34098 0.76370 2.82056 -1.53001 0.60018 2.66217 1.57871 -2.57429 -0.51230 3.11377 -0.03465 -0.00030 3.13447 -3.11275 0.03399 0.00149 -3.13496 -3.10714 1.09025 -0.96760 1.01143 -1.07437 -3.13221 -0.97487 -3.06067 1.16467 -0.00098 3.13632 -3.13693 0.00038 -3.13263 0.01268 0.00152 -3.13635 2.36502 -0.80160 -1.76508 1.35149 0.29004 -2.87657 3.13518 -0.00392 -0.00102 -3.14012 -0.00278 3.13540 3.13510 -0.00991 -0.00023 -3.13871 3.13889 0.00041 0.00216 3.14065 -3.13603 0.00245 0.00003 0.00010 -0.00003 -0.00002 -0.00001 0.00000 0.00008 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00016 -0.00008 -0.00041 -0.00028 -0.00020 -0.00007 -0.00060 -0.00047 -0.00049 0.00059 0.00072 0.00071 -0.00019 0.00007 -0.00009 -0.00023 0.00003 -0.00012 -0.00007 -0.00018 -0.00004 -0.00014 0.00030 0.00016 0.00027 0.00013 0.00059 0.00053 0.00047 0.00055 0.00049 0.00043 0.00056 0.00050 0.00044 -0.00020 0.00001 -0.00012 0.00010 0.00008 -0.00007 -0.00003 -0.00018 0.00028 0.00058 0.00053 0.00083 0.00045 0.00074 0.00018 0.00013 -0.00009 -0.00014 -0.00004 -0.00007 0.00011 0.00008 0.00002 -0.00003 0.00007 0.00003 0.00004 0.00009 0.00008 0.00012 0.00005 0.00020 -0.00009 -0.00005 -0.00004 0.00000 0.00020 0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00014 -0.00005 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00004 0.00000 -0.00008 0.00002 0.00000 -0.00002 -0.00004 -0.00018 -0.00011 -0.00012 0.00015 -0.00003 -0.00001 0.00004 0.00003 -0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00017 -0.00005 0.00010 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0.00058 0.00067 0.00072 0.00081 0.00068 0.00077 0.00007 0.00003 0.00003 -0.00002 0.00002 0.00007 0.00001 0.00006 -0.00002 -0.00010 0.00003 -0.00006 -0.00001 0.00008 -0.00006 0.00003 2.61572 2.80800 2.37385 2.64472 2.65240 1.92229 2.77823 1.93375 1.93785 2.84822 2.75188 2.63741 2.99407 2.09292 2.09326 2.72284 2.68611 2.88422 2.08549 2.66986 2.05797 2.66207 2.07076 2.66410 2.07111 2.69706 2.07068 2.07086 2.07623 2.08351 2.08420 2.02419 1.90564 2.18968 2.18778 1.99944 1.97478 1.98233 2.21698 2.20912 1.85672 2.01782 1.93398 1.92258 1.86910 1.84599 1.86650 1.87715 2.33149 2.07452 1.98182 1.87096 1.92164 1.90467 1.88925 1.89381 1.86822 2.27758 2.13737 1.91704 2.11049 2.25565 2.07578 2.10671 2.10069 2.04924 2.12418 2.10976 2.16007 1.95532 2.16751 2.11507 2.08833 2.07978 2.11437 2.08448 2.08433 1.82795 1.92522 1.90641 1.94672 1.93830 1.91731 -0.07034 3.04644 2.98553 0.88872 -1.22029 0.00220 -3.13467 3.13004 -0.00683 -0.00270 3.13469 -3.13056 0.00684 0.96917 3.07412 -1.15225 -1.34078 0.76417 2.82099 -1.53000 0.60041 2.66229 1.57887 -2.57391 -0.51203 3.11355 -0.03477 -0.00065 3.13421 -3.11233 0.03391 0.00203 -3.13491 -3.10599 1.09136 -0.96659 1.01254 -1.07330 -3.13125 -0.97373 -3.05957 1.16567 -0.00094 3.13639 -3.13697 0.00037 -3.13276 0.01257 0.00151 -3.13635 2.36560 -0.80093 -1.76436 1.35230 0.29072 -2.87581 3.13525 -0.00389 -0.00099 -3.14013 -0.00276 3.13547 3.13511 -0.00985 -0.00024 -3.13881 3.13892 0.00035 0.00215 3.14072 -3.13609 0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000018 0.007499 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.283799e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 16 16 16 13 16 13 9 10 21 8 24 25 6 7 10 8 17 18 9 11 13 19 12 20 14 22 15 23 15 26 27 28 29 30 1.3842 1.4858 1.2562 1.3995 1.4036 1.0172 1.47 1.0232 1.0254 1.5072 1.4563 1.3957 1.5845 1.1075 1.1077 1.4409 1.4214 1.5264 1.1036 1.4128 1.089 1.4087 1.0958 1.4098 1.096 1.4272 1.0958 1.0959 1.0987 1.1026 1.1029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 9 9 10 8 8 24 6 6 7 5 5 5 8 8 17 5 5 9 4 4 4 6 6 13 3 3 7 3 3 5 7 7 14 9 9 15 1 1 2 11 11 15 12 12 14 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 21 21 24 25 25 7 10 10 8 17 18 17 18 18 9 11 11 6 13 19 13 19 19 7 12 12 5 20 20 14 22 22 15 23 23 2 8 8 15 26 26 14 27 27 28 29 30 29 30 30 115.9797 109.1843 125.4582 125.3525 114.5905 113.1743 113.6 127.0306 126.5689 106.3797 115.6219 110.8117 110.1495 107.0753 105.7712 106.9494 107.5542 133.5835 118.8613 113.5467 107.2062 110.1041 109.1145 108.2565 108.5043 107.0415 130.4944 122.4636 109.8401 120.9192 129.24 118.9317 120.7077 120.3602 117.4125 121.706 120.8814 123.7609 112.0312 124.1913 121.1866 119.6467 119.1664 121.1442 119.4302 119.4254 104.7374 110.3116 109.2406 111.5229 111.0499 109.8572 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 13 13 13 10 10 21 21 9 9 21 21 24 24 24 25 25 25 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 11 11 5 5 9 9 4 4 6 6 19 19 3 3 7 7 7 7 22 22 9 9 23 23 11 11 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 13 13 16 16 16 9 9 9 9 10 10 10 10 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 2 8 28 29 30 7 12 7 12 5 20 5 20 6 13 19 6 13 19 8 17 18 8 17 18 9 11 9 11 3 20 3 20 4 13 19 4 13 19 4 13 19 3 12 3 12 14 22 14 22 1 2 1 2 1 2 15 23 15 23 15 26 15 26 14 27 14 27 12 27 12 -4.0113 174.5623 171.2734 51.1496 -69.7022 0.1093 -179.618 179.3259 -0.4014 -0.124 179.61 -179.3416 0.3924 55.6078 176.1972 -65.9533 -76.8327 43.7568 161.6062 -87.6629 34.388 152.5312 90.4533 -147.4959 -29.3527 178.4059 -1.9853 -0.0171 179.5916 -178.3474 1.9472 0.0851 -179.6202 -178.026 62.4667 -55.4393 57.9507 -61.5566 -179.4626 -55.8561 -175.3634 66.7306 -0.0563 179.6979 -179.7327 0.0215 -179.4867 0.7265 0.0873 -179.6994 135.5055 -45.9281 -101.1318 77.4345 16.6183 -164.8154 179.6326 -0.2244 -0.0584 -179.9154 -0.1593 179.6449 179.6282 -0.5676 -0.013 -179.8349 179.8452 0.0233 0.1238 179.9457 -179.6814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:16,14,15,11,12,6,10,5,7,8,9,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:30OO1NNC3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s9;s1s2s8;s11;s12s14;s1;s6;s6;s8;s10;s3;s11;s12;s4;s4;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305822 0.000000 4.138569 6.105568 0.000000 3.601959 2.677843 5.670984 0.000000 2.974749 4.389593 2.219672 3.781100 0.000000 2.910235 3.479025 3.651421 2.478669 1.477105 0.000000 3.581507 5.201270 2.230993 5.020163 1.423002 2.590528 0.000000 2.356383 2.437826 4.346212 1.464005 2.540941 1.548111 3.787317 0.000000 4.245702 6.191514 1.376659 6.027107 2.267519 3.703625 1.396626 4.700206 0.000000 3.414498 5.084549 1.369120 4.350378 1.375797 2.539199 2.260430 3.084320 2.251645 0.000000 4.219418 5.557061 3.557618 5.655324 2.608544 3.289333 1.409049 4.576004 2.414609 3.655198 0.000000 5.311212 7.316373 2.518308 7.360593 3.611903 4.988593 2.453303 6.031500 1.399448 3.621664 2.830664 0.000000 1.366751 1.224520 4.890818 2.396646 3.244165 2.523073 4.137644 1.519355 5.050212 3.866676 4.696944 6.233173 0.000000 5.272809 6.771086 4.121440 7.044691 3.812516 4.667751 2.422432 5.919324 2.763940 4.612565 1.399607 2.429932 5.933455 0.000000 5.736243 7.548056 3.722893 7.779794 4.194028 5.356521 2.800367 6.527879 2.392005 4.597185 2.428467 1.397821 6.591558 1.393530 0.000000 1.430825 2.713785 5.144415 4.761022 4.240151 4.238673 4.532666 3.689123 5.089671 4.664866 4.910959 5.908512 2.367284 5.738390 6.182573 0.000000 3.075860 3.340479 4.327124 2.852293 2.128737 1.097368 2.722899 2.174276 4.047272 3.416291 2.923086 5.164927 2.633105 4.313669 5.245702 4.180427 0.000000 3.968315 4.283225 4.058129 2.584876 2.081111 1.099095 3.160147 2.173738 4.194472 2.921781 3.829271 5.468797 3.439709 5.174602 5.853150 5.319458 1.755532 0.000000 2.598983 3.105344 4.032751 2.071622 2.721591 2.217914 4.071455 1.094658 4.693936 2.733929 5.106066 6.065025 2.130259 6.377155 6.775897 3.944481 3.093519 2.681882 0.000000 3.741822 5.216976 2.128126 4.212882 2.247142 2.986980 3.327475 3.098080 3.264346 1.081039 4.706946 4.585436 4.035216 5.693479 5.642108 5.028506 4.012123 3.211016 2.405749 0.000000 4.851220 6.886718 1.010653 6.440251 3.192645 4.579903 3.205939 5.131833 2.123041 2.116970 4.474827 2.868115 5.669568 4.863713 4.222400 5.772040 5.312599 4.930346 4.656628 2.493091 0.000000 4.266989 5.159759 4.409757 5.286741 2.963275 3.133355 2.178769 4.411852 3.409298 4.226040 1.086155 3.916649 4.477020 2.155101 3.407291 4.934491 2.438557 3.636599 5.142158 5.200217 5.378658 0.000000 6.036427 8.151636 2.857454 8.180640 4.436278 5.875251 3.436501 6.821701 2.172548 4.155070 3.915419 1.084755 7.037612 3.415537 2.166091 6.579462 6.153727 6.323858 6.717787 4.983312 2.819134 5.001393 0.000000 4.373249 3.693254 5.724024 1.019672 3.927962 2.687355 5.230529 2.042827 6.174691 4.372418 5.944604 7.534307 3.296529 7.333484 8.018574 5.632390 3.230549 2.375566 2.365911 4.123584 6.448085 5.622990 8.319574 0.000000 3.911448 2.658842 6.156594 1.019828 4.077163 2.632118 5.140290 2.047033 6.303442 4.902738 5.526637 7.565998 2.644352 6.914938 7.806062 4.945434 2.607028 2.717973 2.927027 4.945379 7.008987 4.975319 8.468548 1.625818 0.000000 5.989668 7.284464 5.206600 7.689400 4.737678 5.403611 3.407462 6.661662 3.850697 5.644097 2.153819 3.409306 6.577871 1.086773 2.150193 6.318044 4.870760 5.884714 7.227646 6.721993 5.946721 2.473049 4.307060 8.012805 7.434312 0.000000 6.702446 8.531169 4.645501 8.856885 5.278733 6.437276 3.887411 7.603156 3.381795 5.622870 3.408231 2.151215 7.607873 2.149010 1.087081 7.021716 6.285922 6.920629 7.845018 6.645963 5.005308 4.295754 2.490090 9.102253 8.861024 2.468104 0.000000 2.052768 3.784700 4.865559 5.626685 4.418388 4.759700 4.476041 4.407041 4.763664 4.672966 4.877352 5.399836 3.276213 5.484290 5.718812 1.093269 4.762690 5.845967 4.519421 5.107399 5.380105 5.106792 5.954790 6.423546 5.866344 6.098567 6.469390 0.000000 2.080548 2.715843 5.900472 4.932826 5.042906 4.910294 5.506847 4.045671 6.017117 5.327365 5.968036 6.882928 2.668105 6.826488 7.236501 1.094138 4.938103 5.939962 4.171365 5.500146 6.444805 5.959531 7.491438 5.840332 5.196147 7.410987 8.071303 1.777888 0.000000 2.080176 2.714262 5.734030 4.985401 4.584850 4.428104 4.705399 4.060446 5.446645 5.269040 4.770843 6.166820 2.667007 5.558573 6.196747 1.094122 4.091715 5.501760 4.562416 5.757437 6.457345 4.608854 6.937211 5.904597 4.944379 5.967673 6.993299 1.777483 1.800695 0.000000 0.9514450 0.3268446 0.3043026 -9.94122 -9.93872 -9.92701 -9.92249 -9.90081 -9.89872 -9.89413 -9.89265 -9.89080 -9.88906 -9.88880 -1.02419 -0.94338 -0.91165 -0.82327 -0.76852 -0.73408 -0.69140 -0.67185 -0.66318 -0.63960 -0.59468 -0.56947 -0.53501 -0.51189 -0.50491 -0.49132 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2.283617 3.530881 2.284678 0.000000 3.678665 3.509140 3.620603 5.202600 2.644868 3.348664 1.421448 4.059229 2.464514 3.690308 0.000000 5.141000 6.015989 2.553976 7.299216 3.690567 5.097344 2.501518 5.902963 1.412836 3.671338 2.885829 0.000000 1.384174 1.256152 4.940309 2.412090 3.098526 2.534599 3.422760 1.526361 4.595247 4.178520 3.474709 5.558724 0.000000 4.596179 4.581233 4.176235 6.559774 3.858323 4.736767 2.437714 5.395366 2.798587 4.650608 1.408728 2.470974 4.644225 0.000000 5.243906 5.726602 3.766687 7.483061 4.262321 5.454013 2.835525 6.180244 2.411977 4.643756 2.470568 1.409788 5.556717 1.427217 0.000000 1.485830 2.749856 5.380547 4.754121 4.415757 4.576488 4.058515 3.787919 4.754056 5.201522 3.833216 5.208027 2.434228 4.353480 5.009169 0.000000 3.811459 2.952358 4.415468 2.767195 2.164385 1.107514 2.855313 2.183493 4.185931 3.427953 3.116215 5.331516 2.748077 4.507042 5.438216 4.828186 0.000000 4.252397 4.143661 4.105210 2.730302 2.156161 1.107702 3.496861 2.166010 4.455398 2.775994 4.333807 5.815639 3.459907 5.697515 6.317231 5.577884 1.780135 0.000000 2.430666 3.308025 4.442081 2.119917 2.827701 2.196352 3.885839 1.103575 4.737213 3.323801 4.633957 5.996791 2.148689 5.892009 6.471625 3.914870 3.086245 2.516048 0.000000 4.714236 5.765831 2.174140 4.940968 2.248742 3.005266 3.353572 3.809571 3.310748 1.089030 4.742129 4.653210 4.739699 5.738569 5.703067 5.923380 3.956961 2.804520 3.394121 0.000000 5.432405 6.764050 1.017236 6.897351 3.266594 4.681792 3.268693 5.522878 2.155270 2.158028 4.549811 2.917476 5.861571 4.934546 4.280901 6.139958 5.390712 4.916591 5.196290 2.553895 0.000000 3.608763 2.761507 4.477660 4.645731 2.987135 3.172506 2.193650 3.735496 3.467208 4.258820 1.095794 3.981537 3.054144 2.178470 3.463008 3.783413 2.655095 4.191150 4.520769 5.225350 5.456941 0.000000 5.976794 7.045791 2.900660 8.224674 4.530954 5.999269 3.499207 6.799014 2.196564 4.222248 3.981804 1.095986 6.514766 3.467184 2.185126 6.018753 6.318414 6.628890 6.773392 5.074329 2.877171 5.077489 0.000000 4.374508 3.830483 6.272522 1.023230 4.214208 2.800640 5.369365 2.111821 6.505241 4.957394 5.842779 7.801070 3.347952 7.236094 8.098148 5.694655 3.077206 2.550468 2.515973 4.881661 7.087002 5.337930 8.684715 0.000000 3.827955 2.486078 6.547481 1.025393 4.324135 2.942329 5.088116 2.097316 6.411329 5.419974 5.140676 7.534792 2.536710 6.463081 7.535360 4.849214 2.756755 3.260705 2.981941 5.674155 7.478820 4.399306 8.526530 1.714215 0.000000 5.154276 4.800336 5.270925 7.068701 4.791456 5.478311 3.432944 6.035545 3.894134 5.692282 2.170788 3.452308 5.121185 1.095761 2.182191 4.683537 5.086236 6.471261 6.634627 6.775271 6.025773 2.504626 4.358322 7.803197 6.827861 0.000000 6.140609 6.611128 4.698337 8.523501 5.356536 6.542119 3.931177 7.233133 3.410479 5.681164 3.453615 2.169479 6.519984 2.185092 1.095856 5.715607 6.486969 7.409540 7.519407 6.721084 5.074234 4.354974 2.510816 9.165993 8.537484 2.499619 0.000000 2.060448 3.801676 5.529384 5.498331 4.957028 5.289972 4.607840 4.473820 5.018450 5.493930 4.562516 5.373347 3.303918 4.925073 5.313230 1.098715 5.693939 6.226222 4.348837 6.147893 6.148045 4.700354 6.026394 6.386083 5.725967 5.318096 5.934554 0.000000 2.135572 2.599650 6.395839 4.794292 5.198426 5.096645 4.900480 4.130516 5.740399 6.107988 4.489384 6.183751 2.669910 5.016497 5.839443 1.102561 5.205346 6.084743 4.386512 6.796563 7.192918 4.197093 7.034638 5.793457 4.724163 5.154358 6.495713 1.819801 0.000000 2.122292 2.881167 5.053401 5.197951 4.203437 4.565466 3.507550 4.135370 4.181119 5.060721 3.021599 4.442459 2.786341 3.334987 4.044700 1.102902 4.669976 5.638269 4.415863 5.930140 5.840293 3.070553 5.304119 6.121238 5.194156 3.605992 4.707854 1.814955 1.805032 0.000000 0.8146895 0.4109468 0.3325111 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7227 LenP2D= 24347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.27D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.354328126163 -724.348051269611 0.006276856552 -724.562351089784 -0.214299820174 -724.468559062767 0.093792027018 -724.657321338367 -0.188762275600 -724.671586004522 -0.014264666155 -724.672972608058 -0.001386603536 -724.673178681959 -0.000206073901 -724.673184744736 -0.000006062776 -724.673280263393 -0.000095518658 -724.673279739605 0.000000523788 -724.673280668376 -0.000000928771 -724.673280731047 -0.000000062670 -724.673280773952 -0.000000042905 -724.673280780154 -0.000000006202 -724.673280780188 -0.000000000034 -724.673280780203 -0.000000000015 -724.673280780206 -0.000000000003 -724.673280780 18 7.223077971229e+02 -3.857518149227e+03 1.327310270485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18198255e+00 6.13386559e-01 -7.45199370e-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 8 8 7 7 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 0.014142217 0.010364232 -0.007029205 -0.024163705 -0.026307127 0.011415557 0.021028181 0.007718396 -0.025987293 -0.007382303 0.008929766 0.003637531 -0.013187992 -0.002644756 0.008078828 0.003786354 0.004462558 -0.001903093 -0.007168451 -0.009295401 0.019306378 -0.008770021 -0.000018107 0.013271930 0.022718936 -0.000288437 -0.015978578 -0.010275120 0.008720111 -0.001456075 -0.002233029 -0.003400427 0.006178260 0.004881812 0.000709329 -0.004586617 0.012500518 0.029288291 -0.005424805 -0.013039496 -0.005181370 0.016682156 0.016480823 0.001551939 -0.014177571 0.002177576 -0.022166275 -0.009168091 -0.000921310 -0.004623459 0.004297199 -0.007298743 0.005518194 0.004777835 0.005794411 0.002794866 -0.004812061 -0.005026149 0.002080621 -0.000662938 0.002826536 0.001905143 -0.005047474 -0.004658337 -0.001053570 0.005152721 0.005188740 0.001344565 -0.005671751 -0.001889953 0.012195272 -0.002144746 -0.007600401 -0.010582793 0.006301596 0.001764672 -0.003804427 0.004353032 0.005591552 -0.002243306 -0.000573230 0.005463325 0.003059935 -0.002073182 -0.007124434 -0.003356871 -0.000639169 -0.003606210 -0.005676895 0.003882854 0.029288291 0.009865468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.699231509449 -724.699252188678 -0.000020679229 -724.699251882343 0.000000306335 -724.699252281942 -0.000000399599 -724.699252317645 -0.000000035702 -724.699252324728 -0.000000007083 -724.699252325213 -0.000000000485 -724.699252325229 -0.000000000016 -724.699252325226 0.000000000002 -724.699252325 9 7.211851759066e+02 -3.870430309483e+03 1.334563434947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804772 -18.755738 -14.042374 -13.972884 -10.021576 -9.942092 -9.941848 -9.935863 -9.930725 -9.904373 -9.903898 -9.900214 -9.899631 -9.898953 -9.896165 -9.893989 -1.004927 -0.926121 -0.895497 -0.808009 -0.759534 -0.725541 -0.680110 -0.664812 -0.657631 -0.637526 -0.585974 -0.561972 -0.534503 -0.509672 -0.490720 -0.483796 -0.473010 -0.434928 -0.428841 -0.420994 -0.412396 -0.401583 -0.392541 -0.389433 -0.381566 -0.372443 -0.369856 -0.365240 -0.350536 -0.337077 -0.325841 -0.319393 -0.305618 -0.296609 -0.292311 -0.290223 -0.252965 -0.242126 -0.225484 -0.198772 -0.186550 -0.169294 -0.043673 -0.041286 -0.008759 0.021462 0.049471 0.049998 0.069944 0.098113 0.103810 0.110947 0.118471 0.119862 0.131373 0.134850 0.141039 0.151337 0.156740 0.161319 0.165571 0.173169 0.179455 0.186037 0.194238 0.195183 0.208567 0.211208 0.215661 0.223096 0.230226 0.238040 0.252018 0.263836 0.278929 0.281008 0.285087 0.302895 0.309232 0.322527 0.329777 0.340257 0.352157 0.354803 0.358948 0.363652 0.367461 0.376775 0.380128 0.389045 0.402241 0.410183 0.416051 0.421267 0.432508 0.437723 0.446021 0.461946 0.463222 0.484288 0.491013 0.502221 0.509418 0.524884 0.536119 0.553923 0.563899 0.571767 0.589302 0.593327 0.605465 0.626972 0.644688 0.656118 0.681767 0.684720 0.709710 0.710244 0.746139 0.779470 0.791981 0.819559 0.830454 0.833172 0.853824 0.880032 0.886674 0.909544 0.923476 0.938494 0.952671 0.969132 0.980357 0.988930 1.015794 1.019088 1.043102 1.053647 1.085639 1.093415 1.099241 1.131538 1.142402 1.151866 1.179805 1.223568 1.231544 1.272070 1.313978 1.333439 1.347454 1.459670 1.482228 1.519864 1.712293 1.767311 22.304454 22.428393 22.516466 22.523108 22.580673 22.586123 22.617408 22.654081 22.674637 22.691734 22.756542 22.802944 31.485858 31.497673 41.522877 41.570646 29.115629 29.116947 22.045362 22.049144 15.956364 15.958119 15.958732 15.954126 15.955583 15.955377 15.956566 15.952846 15.954102 15.956732 15.954684 15.956276 2.490621 2.813263 1.823339 1.778115 1.554172 1.591576 1.651191 1.676362 1.630165 1.635760 1.567124 1.506090 1.545656 1.570646 1.675109 1.385336 1.255481 1.465848 1.323375 1.269631 1.525259 1.858877 1.305844 1.348370 1.295600 1.462432 1.217257 1.373453 1.458203 1.470216 1.495690 1.399667 1.496775 1.932461 1.116254 1.606928 2.270331 1.224592 2.371869 1.278437 1.505570 1.573051 1.757360 1.977091 1.572970 1.584235 1.259306 2.006450 1.251088 1.190259 1.311075 1.238611 1.551004 1.364347 1.326566 1.189360 1.357865 1.336419 1.333330 1.495899 1.155901 1.418392 1.263108 1.556383 1.680499 1.652346 1.406926 1.561506 1.190350 1.215978 1.562988 1.442050 1.479112 1.401800 1.537092 1.582378 1.741448 1.648345 1.748677 1.659872 1.638556 1.862293 2.046639 1.754789 1.640968 1.746259 1.899716 1.674727 2.116237 1.857747 2.001809 1.690124 1.808538 2.042092 2.187862 2.104485 1.893832 2.093036 2.188658 2.119258 2.391449 2.111794 2.452028 1.917772 2.067297 1.952289 1.978874 2.117448 2.282153 1.979308 2.155317 3.111511 2.230819 2.414216 2.416854 2.308188 2.682192 2.592782 2.223366 2.501438 2.646628 2.744780 2.824238 2.734657 2.680597 2.632632 2.906561 3.015530 2.810031 2.910273 2.924291 2.925626 2.738192 2.777649 2.944435 2.961417 2.772304 2.874212 2.654264 2.642391 2.799186 2.664186 2.760488 2.686987 2.703562 2.655763 2.912243 3.018011 2.833744 3.251412 2.879597 3.535208 3.211026 3.166814 5.130215 5.397554 57.411156 57.406655 57.405455 57.392463 57.410227 57.402498 57.398263 57.394236 57.396099 57.398170 57.392269 57.382285 80.073078 80.072516 105.847371 105.839694 7.211851759066D+02 PT4448S 2017-06-13T15:40:55.000+02:00 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 O O N N 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 -0.228772 -0.200653 -0.386667 -0.504506 0.446662 -0.615322 0.117360 -0.248124 0.229752 -0.447587 -0.430600 -0.369584 0.208077 -0.261011 -0.220761 -0.520903 0.222563 0.231368 0.263312 0.263864 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5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|18 H 1S|2S|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 1.13242 0.85923 0.95462 0.89444 1.22312 1.05992 1.12782 0.43807 0.25581 0.31234 1.13252 0.85916 0.97374 0.86014 1.04497 1.21366 1.11994 0.39225 0.35688 0.30890 1.15912 0.83117 0.82568 0.72429 1.02586 1.02864 1.06828 0.21536 0.23203 0.29777 1.15926 0.83121 0.82814 0.77198 1.06239 0.99055 1.03617 0.38439 0.20823 0.30611 1.17428 0.81399 0.74386 0.38482 0.88178 0.87072 0.86550 -0.09215 -0.05731 0.00101 1.17429 0.81410 0.72120 0.69531 0.85479 0.90719 0.90509 0.10090 0.22082 0.20272 1.17431 0.81381 0.74907 0.48948 0.87075 0.88992 0.86369 -0.03781 0.03770 0.03868 1.17438 0.81406 0.73594 0.58269 0.81414 0.85561 0.91796 0.03580 0.10081 0.16134 1.17433 0.81395 0.75961 0.31287 0.92567 0.82174 0.84547 -0.01974 0.03666 0.09751 1.17435 0.81415 0.75086 0.53206 0.80484 0.91899 0.87301 0.15937 0.22448 0.18350 1.17436 0.81401 0.74947 0.56507 0.89710 0.86428 0.85637 0.15669 0.12113 0.20801 1.17433 0.81416 0.74582 0.53002 0.88400 0.87562 0.87128 0.14910 0.11091 0.19608 1.17467 0.81387 0.81030 0.25054 0.72100 0.91432 0.79116 0.16034 0.05077 0.05643 1.17439 0.81416 0.75084 0.53024 0.87082 0.88480 0.85331 0.03816 0.19994 0.16210 1.17441 0.81419 0.75344 0.52645 0.88796 0.87162 0.84191 0.14195 0.11088 0.09501 1.17436 0.81429 0.75060 0.68759 0.96132 0.68993 0.97929 0.18766 0.06775 0.20161 0.51033 0.26066 0.51272 0.27953 0.51448 0.23153 0.51507 0.21888 0.49424 0.20216 0.51385 0.22762 0.51502 0.25912 0.50261 0.22997 0.49445 0.21181 0.51621 0.25928 0.51619 0.26270 0.51347 0.25514 0.50891 0.24689 0.50914 0.23024 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 O O N N 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 -0.257807 -0.262161 -0.408194 -0.578422 0.413474 -0.596406 0.110406 -0.192737 0.231925 -0.435617 -0.406493 -0.351317 0.256595 -0.278764 -0.217830 -0.514421 0.229015 0.207752 0.253990 0.266048 0.303595 0.258526 0.225854 0.267414 0.293735 0.224506 0.221109 0.231395 0.244203 0.260626 0.00000 7.26969634e-01 8.58919295e-01 -9.11513656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8478 2.1832 -2.3168 3.6808 -96.3606 -80.0253 -89.6795 -4.2874 -7.5431 -0.9014 -7.6722 8.6632 -0.9910 -4.2874 -7.5431 -0.9014 53.8357 9.1935 -15.3934 -7.3713 15.4973 -19.6810 6.2024 15.1622 -24.3140 -32.3214 -2890.3012 -1183.0212 -563.3862 -12.0184 50.9264 37.1587 11.6177 130.3581 18.6540 -590.4898 -507.7375 -273.1899 18.1365 54.6042 27.0246 0 -724.6992523 3.699E-9 3.605E-5 -5.704062,6.4408667,-0.7368047,-3.1875548,-5.6080844,-0.6701514 C01 [X(C12H14N2O2)] 0.7269696 0.8589193 -0.9115137 @ -0.000016561 0.000108835 -0.000046208 -0.000005727 0.000015663 -0.000034061 -0.000016507 -0.000029411 0.000005766 -0.000117182 -0.000011677 -0.000021691 -0.000036195 0.000000875 -0.000062762 -0.000034897 -0.000023755 -0.000011660 -0.000004195 -0.000000982 0.000022149 0.000179680 -0.000041285 -0.000020020 -0.000009926 0.000007333 0.000004501 0.000047651 0.000034005 0.000041455 0.000021925 0.000006233 -0.000017958 0.000006569 0.000005426 0.000010344 -0.000069940 0.000012158 0.000062828 -0.000021121 0.000005052 0.000023230 0.000001385 0.000011733 0.000002169 0.000037545 -0.000142837 -0.000013285 0.000011855 0.000014256 -0.000003515 -0.000011264 -0.000003089 0.000009999 0.000006224 -0.000007930 -0.000016239 0.000000148 -0.000003762 -0.000003210 -0.000012638 -0.000009076 -0.000008323 0.000000434 0.000001031 0.000000991 0.000001096 -0.000002395 0.000007460 0.000019590 0.000020342 0.000009576 0.000018655 -0.000013773 0.000032728 0.000004544 0.000002041 -0.000006629 -0.000003985 -0.000002180 0.000004656 -0.000002554 0.000019758 0.000007819 0.000008240 0.000022254 0.000012577 -0.000002850 0.000005157 0.000007312 204.1405999999999 AuxInfo=1/0/N:16,14,15,11,12,6,10,5,7,8,9,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:30OO1NNC3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s9;s1s2s8;s11;s12s14;s1;s6;s6;s8;s10;s3;s11;s12;s4;s4;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000077980 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,6,10,5,7,8,9,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:30OO1NNC3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s9;s1s2s8;s11;s12s14;s1;s6;s6;s8;s10;s3;s11;s12;s4;s4;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3193.inp" -scrdir="/scratch/" chk=000077980-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077980 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000246 0.000063 0.067022 0.017467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.631196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.9824035751 188 440 188 58 58 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 30 30 30 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 0 204.1405999999999 AuxInfo=1/0/N:16,14,15,11,12,6,10,5,7,8,9,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:30OO1NNC3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s9;s1s2s8;s11;s12s14;s1;s6;s6;s8;s10;s3;s11;s12;s4;s4;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329461 0.000000 4.629273 5.794715 0.000000 3.513000 2.852232 6.026122 0.000000 3.370496 3.863365 2.290791 3.911002 0.000000 3.347490 3.195733 3.751914 2.555868 1.507244 0.000000 3.483760 3.916577 2.284015 4.880066 1.456252 2.652585 0.000000 2.414695 2.462241 4.641240 1.470012 2.616820 1.584464 3.560690 0.000000 4.309233 5.216964 1.399526 6.083052 2.337194 3.804166 1.440868 4.682065 0.000000 4.132547 5.113930 1.403592 4.822056 1.395679 2.593520 2.283617 3.530881 2.284678 0.000000 3.678665 3.509140 3.620603 5.202600 2.644868 3.348665 1.421448 4.059230 2.464514 3.690309 0.000000 5.141000 6.015989 2.553976 7.299216 3.690567 5.097345 2.501519 5.902964 1.412836 3.671339 2.885829 0.000000 1.384174 1.256152 4.940309 2.412090 3.098527 2.534599 3.422759 1.526362 4.595246 4.178520 3.474709 5.558724 0.000000 4.596179 4.581233 4.176235 6.559773 3.858323 4.736767 2.437714 5.395366 2.798588 4.650608 1.408728 2.470974 4.644224 0.000000 5.243905 5.726603 3.766686 7.483061 4.262321 5.454014 2.835525 6.180244 2.411977 4.643756 2.470568 1.409788 5.556717 1.427218 0.000000 1.485830 2.749856 5.380547 4.754121 4.415758 4.576488 4.058515 3.787920 4.754056 5.201523 3.833216 5.208026 2.434228 4.353480 5.009169 0.000000 3.811459 2.952358 4.415468 2.767195 2.164386 1.107514 2.855313 2.183493 4.185931 3.427953 3.116215 5.331516 2.748077 4.507042 5.438217 4.828186 0.000000 4.252398 4.143661 4.105210 2.730301 2.156162 1.107702 3.496861 2.166010 4.455399 2.775995 4.333807 5.815640 3.459907 5.697515 6.317231 5.577884 1.780135 0.000000 2.430666 3.308025 4.442081 2.119917 2.827701 2.196352 3.885839 1.103575 4.737212 3.323801 4.633957 5.996790 2.148689 5.892008 6.471624 3.914870 3.086245 2.516049 0.000000 4.714235 5.765832 2.174141 4.940968 2.248742 3.005267 3.353573 3.809571 3.310748 1.089030 4.742130 4.653210 4.739699 5.738569 5.703067 5.923380 3.956961 2.804521 3.394121 0.000000 5.432404 6.764051 1.017237 6.897351 3.266593 4.681792 3.268693 5.522878 2.155270 2.158028 4.549811 2.917477 5.861571 4.934547 4.280901 6.139958 5.390712 4.916592 5.196290 2.553895 0.000000 3.608763 2.761508 4.477660 4.645732 2.987135 3.172507 2.193649 3.735497 3.467208 4.258820 1.095794 3.981537 3.054144 2.178470 3.463008 3.783413 2.655095 4.191151 4.520769 5.225350 5.456941 0.000000 5.976794 7.045791 2.900660 8.224674 4.530954 5.999269 3.499207 6.799014 2.196564 4.222248 3.981804 1.095985 6.514765 3.467184 2.185126 6.018753 6.318414 6.628891 6.773391 5.074329 2.877171 5.077488 0.000000 4.374507 3.830483 6.272522 1.023229 4.214208 2.800639 5.369365 2.111820 6.505241 4.957394 5.842779 7.801069 3.347953 7.236094 8.098148 5.694655 3.077206 2.550468 2.515973 4.881661 7.087001 5.337930 8.684715 0.000000 3.827956 2.486078 6.547481 1.025393 4.324136 2.942328 5.088115 2.097315 6.411329 5.419974 5.140676 7.534792 2.536711 6.463080 7.535360 4.849214 2.756755 3.260705 2.981941 5.674155 7.478819 4.399307 8.526530 1.714215 0.000000 5.154276 4.800337 5.270926 7.068702 4.791457 5.478311 3.432944 6.035546 3.894135 5.692282 2.170788 3.452308 5.121184 1.095761 2.182191 4.683536 5.086237 6.471262 6.634627 6.775272 6.025774 2.504626 4.358322 7.803198 6.827861 0.000000 6.140608 6.611128 4.698337 8.523501 5.356536 6.542119 3.931177 7.233133 3.410479 5.681164 3.453614 2.169479 6.519983 2.185093 1.095856 5.715606 6.486969 7.409540 7.519407 6.721084 5.074234 4.354974 2.510816 9.165992 8.537484 2.499619 0.000000 2.060448 3.801675 5.529384 5.498331 4.957028 5.289972 4.607840 4.473820 5.018450 5.493931 4.562516 5.373346 3.303918 4.925073 5.313230 1.098715 5.693939 6.226222 4.348836 6.147893 6.148045 4.700354 6.026394 6.386082 5.725967 5.318096 5.934553 0.000000 2.135573 2.599651 6.395839 4.794292 5.198427 5.096646 4.900481 4.130517 5.740399 6.107989 4.489384 6.183751 2.669910 5.016497 5.839443 1.102561 5.205347 6.084744 4.386512 6.796564 7.192918 4.197094 7.034638 5.793458 4.724164 5.154358 6.495713 1.819801 0.000000 2.122291 2.881167 5.053401 5.197951 4.203437 4.565467 3.507550 4.135371 4.181119 5.060721 3.021600 4.442459 2.786340 3.334988 4.044700 1.102901 4.669976 5.638269 4.415862 5.930140 5.840293 3.070554 5.304119 6.121237 5.194156 3.605993 4.707854 1.814954 1.805032 0.000000 C12H14N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:16,14,15,11,12,6,10,5,7,8,9,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:30OO1NNC3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s9;s1s2s8;s11;s12s14;s1;s6;s6;s8;s10;s3;s11;s12;s4;s4;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8146894 0.4109468 0.3325111 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= 7750 NPrTT= 39718 LenC2= 7227 LenP2D= 24347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.27D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.407221111378 -724.371048667054 0.036172444324 -724.572865595152 -0.201816928098 -724.594548523802 -0.021682928650 -724.693208514347 -0.098659990545 -724.697696075065 -0.004487560718 -724.698682613490 -0.000986538425 -724.698896759408 -0.000214145918 -724.698906850347 -0.000010090939 -724.699257802711 -0.000350952363 -724.699257885502 -0.000000082791 -724.699258457475 -0.000000571973 -724.699258728708 -0.000000271233 -724.699258760209 -0.000000031501 -724.699258765491 -0.000000005283 -724.699258765655 -0.000000000164 -724.699258765661 -0.000000000006 -724.699258765684 -0.000000000023 -724.699258766 18 7.211851990828e+02 -3.870430440655e+03 1.334563579232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 3.15D+02 6.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 6.31D+01 1.51D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 5.24D-01 6.00D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 1.61D-04 9.51D-04. 62 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 1.81D-08 1.40D-05. 7 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 1.05D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 5.52D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.723 21.780 156.702 -17.438 21.061 109.102 291.196 41.010 314.553 -53.706 85.741 220.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1849.800S 2017-06-13T15:48:59.000+02:00 -18.80478 -18.75574 -14.04237 -13.97288 -10.02158 -9.94209 -9.94185 -9.93586 -9.93072 -9.90437 -9.90390 -9.90020 -9.89963 -9.89895 -9.89616 -9.89399 -1.00493 -0.92612 -0.89550 -0.80800 -0.75953 -0.72554 -0.68011 -0.66481 -0.65763 -0.63753 -0.58597 -0.56197 -0.53450 -0.50967 -0.49072 -0.48379 -0.47301 -0.43492 -0.42884 -0.42099 -0.41240 -0.40158 -0.39254 -0.38943 -0.38156 -0.37244 -0.36985 -0.36524 -0.35054 -0.33708 -0.32584 -0.31939 -0.30562 -0.29661 -0.29231 -0.29022 -0.25297 -0.24212 -0.22548 -0.19877 -0.18655 -0.16929 -0.04366 -0.04129 -0.00876 0.02147 0.04947 0.04999 0.06995 0.09812 0.10381 0.11096 0.11847 0.11987 0.13138 0.13485 0.14105 0.15134 0.15674 0.16132 0.16557 0.17317 0.17946 0.18605 0.19423 0.19518 0.20858 0.21121 0.21566 0.22308 0.23024 0.23804 0.25203 0.26386 0.27893 0.28102 0.28509 0.30290 0.30925 0.32255 0.32977 0.34028 0.35215 0.35480 0.35897 0.36366 0.36747 0.37677 0.38015 0.38908 0.40228 0.41019 0.41606 0.42125 0.43252 0.43775 0.44603 0.46194 0.46324 0.48431 0.49103 0.50222 0.50941 0.52490 0.53612 0.55395 0.56389 0.57176 0.58927 0.59334 0.60548 0.62696 0.64467 0.65612 0.68177 0.68473 0.70971 0.71026 0.74614 0.77947 0.79197 0.81954 0.83046 0.83316 0.85382 0.88005 0.88668 0.90955 0.92346 0.93849 0.95268 0.96915 0.98036 0.98892 1.01580 1.01910 1.04311 1.05364 1.08563 1.09341 1.09925 1.13153 1.14243 1.15186 1.17984 1.22362 1.23154 1.27206 1.31401 1.33345 1.34746 1.45967 1.48223 1.51987 1.71229 1.76729 22.30446 22.42839 22.51647 22.52311 22.58067 22.58612 22.61741 22.65408 22.67464 22.69174 22.75654 22.80295 31.48586 31.49767 41.52287 41.57065 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 O O N N 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 -0.257781 -0.262161 -0.408346 -0.578489 0.413367 -0.596462 0.110236 -0.192501 0.232210 -0.435439 -0.406417 -0.351400 0.256474 -0.278826 -0.217768 -0.514446 0.229029 0.207745 0.253948 0.266003 0.303608 0.258550 0.225850 0.267410 0.293734 0.224549 0.221089 0.231383 0.244218 0.260633 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 O O N N C C C C C C C C C C C C -0.257781 -0.262161 -0.104737 -0.017345 0.413367 -0.159689 0.110236 0.061447 0.232210 -0.169437 -0.147868 -0.125550 0.256474 -0.054277 0.003321 0.221788 0.00000 -8.31586437e-01 9.69428383e-01 6.82780468e-01 1.69723478e+02 2.17799479e+01 1.56701832e+02 -1.74375920e+01 2.10613660e+01 1.09102232e+02 -4.9690 -0.0007 -0.0006 -0.0006 4.5255 14.0747 31.3423 50.0133 63.6593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1787 49.8812 63.6147 79.7626 105.4340 121.7535 182.7243 202.8831 217.1258 219.7050 263.3803 284.1845 289.8688 322.5766 386.5983 424.2510 444.9069 459.7073 505.4395 539.8099 569.9852 575.5447 593.0915 630.8518 642.4706 713.5233 741.9840 750.5224 752.1932 768.4774 793.7625 802.1967 853.0375 866.7592 906.2511 933.4989 947.8304 972.1984 975.7855 1013.3201 1057.9674 1093.4914 1101.9607 1117.4460 1127.5275 1141.8137 1147.3675 1155.7631 1170.6628 1194.9533 1240.3552 1254.7984 1285.8799 1297.4319 1309.3669 1350.3421 1388.1013 1390.6811 1421.6241 1424.3960 1453.3251 1459.4934 1463.3534 1468.0572 1481.6486 1558.7274 1585.4865 1603.2236 1630.8381 1649.4236 2980.0086 3003.7219 3033.0886 3052.8043 3109.7590 3123.2075 3131.9680 3145.3316 3149.9745 3161.8055 3216.4770 3460.5012 3596.2430 3612.6172 4.5303 4.7487 7.0323 4.1917 1.0790 3.9092 4.4414 2.7279 3.7545 3.3374 1.3911 2.6667 3.8014 3.7854 5.6075 2.8883 3.9895 3.2583 1.2265 5.2513 1.8135 2.9601 3.0516 3.3509 3.3180 5.2834 3.8575 2.2114 2.0314 3.4896 2.3151 2.3747 1.4608 5.1618 4.7117 1.3798 2.1646 1.4279 4.0567 2.1607 3.3844 1.6449 2.1178 1.2946 1.4024 1.6742 1.6348 1.6288 1.1442 1.8153 2.5157 1.4527 1.4047 2.0794 1.2125 1.7882 1.5591 5.3490 2.3254 1.2931 1.0534 1.9384 1.5774 1.0510 3.0203 6.0598 6.1198 1.8029 6.8088 2.0977 1.0596 1.0293 1.0954 1.0938 1.1050 1.0848 1.0891 1.0954 1.1048 1.1002 1.0982 1.0445 1.0984 1.0809 0.0026 0.0070 0.0168 0.0157 0.0071 0.0341 0.0874 0.0662 0.1043 0.0949 0.0569 0.1269 0.1882 0.2321 0.4938 0.3063 0.4653 0.4057 0.1846 0.9016 0.3471 0.5777 0.6324 0.7857 0.8069 1.5848 1.2513 0.7339 0.6772 1.2142 0.8594 0.9004 0.6263 2.2848 2.2799 0.7084 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