Gaussian 09 GINC-KIMIK2035 CBGUSER 000200180 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17879999999985 0 1 AuxInfo=1/0/N:16,18,11,14,12,15,19,21,10,8,17,7,9,13,20,5,4,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:32OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;s7;s4s7;s8;s7;s8;s4s5s10;s9;s12;s11;s1s15;s14s16;s17;s1s6;s19s20;s10;s11;s12;s14;s15;s16;s18;s19;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14687.inp" -scrdir="/scratch/" chk=000200180.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200180 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 14 14 15 15 16 16 17 18 19 19 20 21 17 20 6 6 9 13 13 31 32 20 8 9 11 10 12 14 13 22 16 23 15 24 18 25 17 26 18 27 19 28 21 29 21 30 1.4006 1.4059 1.2207 1.2159 1.3849 1.3518 1.4021 1.0138 1.0067 1.4528 1.4357 1.4274 1.4286 1.3745 1.4762 1.4358 1.4425 1.086 1.3721 1.0902 1.3414 1.099 1.3699 1.091 1.4461 1.0974 1.4275 1.0886 1.386 1.0906 1.4277 1.0751 1.3806 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 9 13 13 31 2 2 3 8 8 9 7 7 10 4 4 7 8 8 13 7 7 16 8 8 15 4 4 5 9 9 18 12 12 17 11 11 18 1 1 15 14 14 16 17 17 21 1 1 6 19 19 20 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 13 31 32 32 3 20 20 9 11 11 10 12 12 7 14 14 13 22 22 16 23 23 15 24 24 5 10 10 18 25 25 17 26 26 18 27 27 15 19 19 16 28 28 21 29 29 6 21 21 20 30 30 104.7477 118.0611 116.8914 117.9921 114.3426 125.9655 116.1631 117.8714 117.664 123.6744 118.6602 120.2138 119.6035 120.1739 122.4109 117.87 119.7168 118.5309 121.6885 119.7531 120.6083 118.9077 120.484 122.9119 115.0121 122.0758 117.0472 123.0856 119.7749 119.7607 118.0488 122.1904 123.6498 121.8241 114.5244 120.496 120.8717 118.6323 116.0179 110.5438 133.4383 120.7577 120.6995 118.5428 107.2176 127.1381 125.6442 114.8158 111.3064 133.8778 106.1845 126.8245 126.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 13 13 9 9 31 31 32 32 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 4 4 7 7 8 8 22 22 7 7 23 23 8 8 24 24 9 9 25 25 12 12 26 26 11 11 27 27 1 1 15 15 17 17 29 29 1 1 6 6 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 20 20 9 9 13 13 13 13 13 13 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 15 19 6 21 7 14 5 10 4 10 4 10 1 21 1 21 10 12 10 12 4 14 4 14 16 23 16 23 13 22 13 22 15 24 15 24 18 25 18 25 4 5 4 5 18 27 18 27 17 26 17 26 16 28 16 28 1 19 1 19 14 28 14 28 21 29 21 29 20 30 20 30 19 30 19 30 179.9603 0.0268 -179.928 0.0072 -1.4577 179.0981 -174.2393 2.252 -11.4485 171.9383 -153.9118 29.4751 -179.6816 0.4021 0.3652 -179.5511 -0.0113 178.9085 179.5489 -1.5313 0.3583 179.7926 -179.2246 0.2097 -179.7801 0.1508 -0.224 179.7069 0.7304 178.817 -178.1831 -0.0965 117.8616 -62.2934 -63.2182 116.6268 179.3997 -0.731 -0.0601 179.8093 -1.9298 174.4698 179.9456 -3.6549 0.087 -179.8434 -179.8429 0.2267 -179.9244 -0.4159 0.2414 179.7499 -0.0812 179.8826 -179.9449 0.0189 2.3926 -177.6931 -177.1483 2.7659 0.0693 -179.8953 -179.9988 0.0367 -0.0494 179.9217 -179.9671 0.004 0.0517 -179.9728 -179.9199 0.0556 -0.0366 179.9879 179.8818 -0.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9144 LenP2D= 29524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.03D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00611 0.00995 0.01241 0.01490 0.01664 0.01671 0.01678 0.01721 0.01743 0.01790 0.01868 0.01877 0.01920 0.01944 0.01970 0.01984 0.02067 0.02085 0.02095 0.02136 0.02159 0.02168 0.02266 0.02329 0.02771 0.03683 0.04317 0.09876 0.14660 0.15609 0.15726 0.15995 0.16000 0.16001 0.16010 0.16015 0.16055 0.16080 0.16686 0.20440 0.22014 0.22329 0.22543 0.22809 0.23372 0.23444 0.24491 0.24699 0.24908 0.24999 0.25002 0.25115 0.25279 0.28200 0.28737 0.33943 0.33981 0.34034 0.34718 0.34754 0.34939 0.35042 0.35426 0.36129 0.36524 0.36808 0.37313 0.38234 0.38716 0.38966 0.39790 0.40315 0.41279 0.41600 0.42402 0.44259 0.45380 0.45826 0.46332 0.46634 0.47398 0.48737 0.49647 0.50396 0.51306 0.53088 0.57951 0.74722 0.96263 RFO step: Lambda=-3.15777569D-08. 1 2 0.00040552 0.00000011 0.00000055 0.00000054 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 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 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 2.67590 2.64464 2.46005 2.44604 2.61607 2.56000 2.61771 1.92298 1.91833 2.70435 2.75442 2.74545 2.70349 2.65301 2.77311 2.70630 2.71593 2.06970 2.64422 2.06841 2.60042 2.07028 2.63888 2.06746 2.71797 2.07146 2.70005 2.06945 2.65934 2.07028 2.70088 2.05630 2.63228 2.05336 1.84923 2.05906 2.05721 2.13119 2.09475 2.18435 2.02421 2.07463 2.04701 2.16903 2.06710 2.06100 2.10288 2.11916 2.15243 2.04749 2.08326 2.10158 2.10423 2.07683 2.11269 2.10072 2.06975 2.19952 2.04761 2.03605 2.03558 2.14521 2.10236 2.10645 2.04736 2.12936 2.16692 2.11618 1.99990 2.09961 2.09175 2.09183 2.06883 1.90062 2.31373 2.09718 2.09641 2.08959 1.88189 2.18931 2.21198 2.06083 1.94004 2.28231 1.85300 2.24060 2.18959 3.13822 -0.00098 -3.13856 0.00118 -0.00347 3.14152 -3.13986 -0.00625 0.00573 -3.12810 3.13914 0.00531 -3.13820 0.00567 0.00406 -3.13526 -0.00171 3.12184 3.12958 -0.03006 0.00741 -3.13765 -3.12449 0.01363 3.13903 -0.01085 -0.01298 3.12032 -0.00728 3.09879 -3.13065 -0.02458 2.89199 -0.24954 -0.26826 2.87339 3.13229 -0.00603 -0.00605 3.13883 0.01189 -3.13797 -3.09473 0.03859 0.00452 -3.13906 -3.12892 0.01068 3.12353 -0.03991 -0.01812 3.10162 -0.00261 -3.14107 3.13555 -0.00292 -0.01500 3.12353 -3.13604 0.00248 0.00349 -3.14121 -3.13611 0.00237 0.00045 3.14018 -3.13830 0.00143 0.00027 3.14046 -3.13943 0.00077 -0.00091 -3.14116 3.13853 -0.00172 -0.00003 0.00004 -0.00007 -0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00008 -0.00008 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00008 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00005 0.00000 0.00000 -0.00006 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00005 0.00000 0.00003 0.00000 -0.00011 0.00000 0.00008 0.00000 0.00002 0.00001 0.00013 -0.00005 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00008 0.00000 0.00008 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00008 0.00005 0.00004 -0.00009 -0.00004 -0.00001 -0.00002 -0.00003 -0.00024 -0.00012 -0.00010 -0.00015 0.00032 0.00037 0.00036 0.00042 0.00011 0.00011 -0.00002 -0.00001 -0.00016 -0.00020 -0.00003 -0.00008 0.00039 0.00027 0.00028 0.00015 -0.00023 -0.00026 -0.00011 -0.00014 -0.00020 -0.00046 -0.00016 -0.00041 -0.00044 -0.00030 -0.00049 -0.00035 -0.00020 -0.00017 -0.00009 -0.00005 0.00038 0.00032 0.00063 0.00058 -0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00005 -0.00009 -0.00019 -0.00003 -0.00004 -0.00007 -0.00007 -0.00007 -0.00010 0.00002 -0.00001 0.00008 0.00008 0.00009 0.00009 0.00005 0.00004 0.00008 0.00008 -0.00006 -0.00001 -0.00006 -0.00001 0.00005 0.00000 0.00005 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00003 -0.00004 0.00006 -0.00007 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00005 -0.00005 -0.00008 0.00005 0.00005 0.00006 -0.00014 -0.00001 -0.00019 -0.00019 -0.00002 0.00048 0.00065 0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00013 -0.00001 -0.00009 0.00006 0.00026 0.00003 0.00022 -0.00015 -0.00013 -0.00011 -0.00009 -0.00008 -0.00017 0.00001 -0.00009 0.00035 0.00015 0.00027 0.00007 -0.00001 0.00008 -0.00020 -0.00011 0.00021 0.00002 0.00030 0.00011 -0.00003 0.00000 -0.00005 -0.00001 -0.00016 -0.00005 0.00004 0.00015 0.00005 0.00006 -0.00004 -0.00003 0.00000 0.00004 -0.00010 -0.00006 0.00007 0.00006 0.00003 0.00002 0.00007 0.00005 0.00004 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00012 -0.00008 -0.00008 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00006 -0.00005 0.00002 0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00007 0.00000 0.00004 0.00000 -0.00010 -0.00001 0.00005 0.00001 0.00005 -0.00001 0.00012 -0.00003 -0.00008 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00007 -0.00003 0.00009 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00002 0.00003 -0.00005 -0.00004 -0.00002 0.00005 -0.00001 0.00007 -0.00005 0.00001 -0.00004 0.00002 0.00000 -0.00010 0.00011 0.00006 0.00008 -0.00014 -0.00009 -0.00009 0.00003 0.00002 -0.00018 -0.00025 -0.00011 -0.00035 0.00012 0.00035 0.00085 0.00107 0.00015 0.00016 -0.00001 -0.00001 -0.00020 -0.00033 -0.00004 -0.00017 0.00045 0.00053 0.00030 0.00038 -0.00038 -0.00040 -0.00022 -0.00023 -0.00028 -0.00063 -0.00015 -0.00050 -0.00009 -0.00015 -0.00022 -0.00028 -0.00021 -0.00009 -0.00028 -0.00016 0.00059 0.00035 0.00093 0.00069 -0.00004 -0.00001 -0.00003 0.00000 -0.00011 -0.00010 -0.00004 -0.00004 0.00002 0.00002 -0.00011 -0.00010 -0.00007 -0.00006 -0.00007 -0.00007 0.00015 0.00014 0.00012 0.00012 0.00012 0.00009 0.00012 0.00009 -0.00010 -0.00005 -0.00007 -0.00003 0.00005 0.00000 0.00004 -0.00001 2.67583 2.64475 2.45997 2.44595 2.61607 2.56002 2.61768 1.92297 1.91834 2.70431 2.75436 2.74540 2.70351 2.65301 2.77306 2.70635 2.71593 2.06970 2.64417 2.06842 2.60041 2.07029 2.63884 2.06746 2.71799 2.07146 2.70012 2.06945 2.65938 2.07028 2.70078 2.05630 2.63233 2.05338 1.84928 2.05905 2.05733 2.13116 2.09467 2.18434 2.02421 2.07464 2.04703 2.16901 2.06711 2.06101 2.10285 2.11919 2.15244 2.04746 2.08327 2.10158 2.10420 2.07686 2.11267 2.10071 2.06978 2.19946 2.04758 2.03615 2.03560 2.14520 2.10235 2.10643 2.04734 2.12941 2.16693 2.11614 1.99993 2.09963 2.09178 2.09178 2.06879 1.90061 2.31378 2.09717 2.09648 2.08954 1.88190 2.18928 2.21200 2.06083 1.93994 2.28242 1.85305 2.24068 2.18945 3.13814 -0.00107 -3.13853 0.00121 -0.00365 3.14127 -3.13998 -0.00660 0.00585 -3.12775 3.13998 0.00638 -3.13804 0.00583 0.00404 -3.13527 -0.00191 3.12151 3.12954 -0.03023 0.00787 -3.13712 -3.12419 0.01401 3.13865 -0.01125 -0.01320 3.12009 -0.00756 3.09816 -3.13080 -0.02508 2.89190 -0.24969 -0.26847 2.87311 3.13208 -0.00612 -0.00633 3.13866 0.01248 -3.13763 -3.09380 0.03929 0.00448 -3.13908 -3.12895 0.01068 3.12342 -0.04002 -0.01816 3.10158 -0.00259 -3.14105 3.13544 -0.00302 -0.01506 3.12347 -3.13612 0.00242 0.00364 -3.14107 -3.13599 0.00249 0.00057 3.14027 -3.13818 0.00152 0.00017 3.14041 -3.13950 0.00074 -0.00086 -3.14116 3.13857 -0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.002367 0.000406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.075985e-08 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 1 1 2 3 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 14 14 15 15 16 16 17 18 19 19 20 21 17 20 6 6 9 13 13 31 32 20 8 9 11 10 12 14 13 22 16 23 15 24 18 25 17 26 18 27 19 28 21 29 21 30 1.416 1.3995 1.3018 1.2944 1.3844 1.3547 1.3852 1.0176 1.0151 1.4311 1.4576 1.4528 1.4306 1.4039 1.4675 1.4321 1.4372 1.0952 1.3993 1.0946 1.3761 1.0955 1.3964 1.0941 1.4383 1.0962 1.4288 1.0951 1.4073 1.0955 1.4292 1.0881 1.3929 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 9 13 13 31 2 2 3 8 8 9 7 7 10 4 4 7 8 8 13 7 7 16 8 8 15 4 4 5 9 9 18 12 12 17 11 11 18 1 1 15 14 14 16 17 17 21 1 1 6 19 19 20 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 13 31 32 32 3 20 20 9 11 11 10 12 12 7 14 14 13 22 22 16 23 23 15 24 24 5 10 10 18 25 25 17 26 26 18 27 27 15 19 19 16 28 28 21 29 29 6 21 21 20 30 30 105.9531 117.9756 117.8695 122.1084 120.0204 125.1539 115.9788 118.8673 117.2853 124.276 118.4362 118.0866 120.4859 121.4192 123.3253 117.3126 119.3618 120.4119 120.5637 118.9937 121.048 120.3624 118.5879 126.0234 117.3193 116.6573 116.6301 122.9117 120.4566 120.6909 117.3052 122.0036 124.1554 121.2482 114.5858 120.2988 119.8482 119.8529 118.5353 108.8976 132.5669 120.1596 120.1155 119.7247 107.8242 125.4385 126.7372 118.077 111.1561 130.7668 106.1689 128.3769 125.4542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 17 17 13 13 9 9 31 31 32 32 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 4 4 7 7 8 8 22 22 7 7 23 23 8 8 24 24 9 9 25 25 12 12 26 26 11 11 27 27 1 1 15 15 17 17 29 29 1 1 6 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 17 17 20 20 9 9 13 13 13 13 13 13 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 15 19 6 21 7 14 5 10 4 10 4 10 1 21 1 21 10 12 10 12 4 14 4 14 16 23 16 23 13 22 13 22 15 24 15 24 18 25 18 25 4 5 4 5 18 27 18 27 17 26 17 26 16 28 16 28 1 19 1 19 14 28 14 28 21 29 21 29 20 30 20 30 19 30 19 179.8069 -0.0563 -179.8265 0.0678 -0.1989 179.996 -179.901 -0.358 0.3282 -179.2267 179.8592 0.3044 -179.8055 0.3247 0.2324 -179.6374 -0.0978 178.8682 179.3117 -1.7223 0.4248 -179.7739 -179.0203 0.781 179.8533 -0.6218 -0.7435 178.7814 -0.4172 177.5473 -179.373 -1.4085 165.6989 -14.2976 -15.3701 164.6334 179.4668 -0.3454 -0.3464 179.8415 0.6815 -179.7925 -177.3147 2.2113 0.2591 -179.8551 -179.274 0.6118 178.9652 -2.2869 -1.0383 177.7096 -0.1493 -179.9703 179.6538 -0.1671 -0.8592 178.9652 -179.682 0.1423 0.2 -179.9783 -179.6857 0.136 0.0258 179.9188 -179.8111 0.0819 0.0154 179.9353 -179.8758 0.044 -0.0523 -179.9752 179.8245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17879999999985 AuxInfo=1/0/N:16,18,11,14,12,15,19,21,10,8,17,7,9,13,20,5,4,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:32OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;s7;s4s7;s8;s7;s8;s4s5s10;s9;s12;s11;s1s15;s14s16;s17;s1s6;s19s20;s10;s11;s12;s14;s15;s16;s18;s19;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.505379 0.000000 2.619098 2.170774 0.000000 7.119961 10.589220 9.077771 0.000000 7.545973 10.949245 9.637752 2.348846 0.000000 2.408714 1.220745 1.215944 9.412529 9.837773 0.000000 5.121931 8.498976 6.945252 2.464666 4.185254 7.316391 0.000000 4.283099 7.763694 6.356712 2.838150 3.698369 6.600380 1.435724 0.000000 6.511145 9.910991 8.326867 1.384905 3.614406 8.723773 1.427411 2.449856 0.000000 5.136154 8.592169 7.289695 2.457033 2.460736 7.465017 2.436501 1.374462 2.791167 0.000000 4.980525 8.098031 6.491162 3.744269 5.610544 6.937580 1.428573 2.525195 2.456489 3.764522 0.000000 2.807749 6.296087 4.984997 4.314267 4.929505 5.145170 2.516843 1.476215 3.806089 2.471439 2.958770 0.000000 6.533221 9.999464 8.613980 1.351827 1.402098 8.854784 2.786091 2.421509 2.346650 1.442451 4.212355 3.786546 0.000000 7.538048 10.818973 9.160847 2.416318 4.762356 9.635070 2.476080 3.770339 1.435810 4.226939 2.824336 4.992490 3.648141 0.000000 2.414449 5.832244 4.971057 5.175561 5.510303 4.806612 3.554334 2.475942 4.781373 3.140106 3.923879 1.341365 4.507055 5.973104 0.000000 6.223698 9.157306 7.503895 4.196820 6.360255 8.022615 2.432983 3.766875 2.812703 4.868804 1.372064 4.330582 5.004605 2.431954 5.261809 0.000000 1.400557 4.495180 3.990577 6.595816 6.864120 3.573914 4.817942 3.826259 6.129108 4.511266 4.912940 2.457664 5.913961 7.251174 1.446089 6.211734 0.000000 7.409212 10.481000 8.798305 3.668807 5.997968 9.324037 2.823845 4.258191 2.427122 5.054508 2.430642 5.187239 4.772854 1.369918 6.157623 1.427451 7.275979 0.000000 2.290211 4.280894 4.469431 7.748005 7.846999 3.688842 6.077596 5.074965 7.346114 5.620516 6.156537 3.792072 7.002531 8.463982 2.601631 7.410829 1.386029 8.482249 0.000000 1.405920 2.272658 2.289315 8.497692 8.827399 1.452839 6.498923 5.659923 7.894187 6.452702 6.276536 4.184872 7.869972 8.897754 3.577211 7.462837 2.222763 8.704974 2.245690 0.000000 2.300704 2.949750 3.626956 8.860893 9.022362 2.607171 7.014460 6.080343 8.361334 6.730734 6.910300 4.667995 8.148326 9.421788 3.698974 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0.95181 0.91882 0.76294 0.17872 0.03394 0.24128 1.17436 0.81392 0.75336 0.55761 0.91687 0.78351 0.91416 0.04918 0.22111 0.11028 1.17443 0.81413 0.77674 0.28398 0.91339 0.84854 0.77734 0.20475 -0.06181 0.19551 1.17437 0.81400 0.75486 0.52868 0.94368 0.92270 0.75938 0.18323 0.01721 0.23247 1.17433 0.81400 0.75434 0.50703 0.89312 0.82219 0.92911 0.06548 0.22473 0.14721 1.17436 0.81410 0.75269 0.52698 0.91554 0.94752 0.76405 -0.02057 0.14713 0.24560 1.17446 0.81387 0.78176 0.33298 0.94588 0.80832 0.78142 -0.11845 0.11865 -0.05870 1.17440 0.81411 0.75625 0.53154 0.92319 0.94567 0.74944 0.01926 0.06437 0.24148 1.17429 0.81418 0.75030 0.52754 0.88360 0.84421 0.92800 0.02971 0.24281 0.19111 1.17435 0.81405 0.77823 0.26732 0.72007 0.91766 0.90102 0.00062 0.15692 0.04655 1.17435 0.81417 0.75807 0.50332 0.96243 0.79914 0.87147 0.14678 0.18181 0.10132 0.51692 0.23441 0.51891 0.23146 0.50823 0.20656 0.51402 0.22256 0.51065 0.22503 0.51885 0.24840 0.51832 0.24831 0.51411 0.20822 0.50847 0.19895 0.49419 0.18968 0.50441 0.20080 -1.9021 3.8576 -4.8704 6.4977 -141.0103 -102.0774 -122.2227 6.9991 -14.1171 -4.5028 -19.2402 19.6927 -0.4526 6.9991 -14.1171 -4.5028 -140.4148 49.4143 -10.5722 -66.2992 75.0511 -88.0983 25.7726 23.6536 -15.1747 23.0210 -10038.2025 -1507.0048 -558.0881 430.0657 -300.5789 -23.2814 85.1101 32.7584 135.6453 -1588.0652 -1677.6613 -443.4107 38.7046 55.9005 98.2454 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 0 270.17879999999985 AuxInfo=1/0/N:16,18,11,14,12,15,19,21,10,8,17,7,9,13,20,5,4,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:32OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;s7;s4s7;s8;s7;s8;s4s5s10;s9;s12;s11;s1s15;s14s16;s17;s1s6;s19s20;s10;s11;s12;s14;s15;s16;s18;s19;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586062 0.000000 2.716558 2.304458 0.000000 7.236844 10.802590 9.292700 0.000000 7.670828 11.211984 10.101225 2.331593 0.000000 2.427301 1.301803 1.294386 9.564754 10.089271 0.000000 5.202984 8.651734 6.958748 2.497421 4.203173 7.373608 0.000000 4.354212 7.927733 6.529702 2.884923 3.729066 6.704698 1.457577 0.000000 6.615292 10.094090 8.400359 1.384366 3.598132 8.818664 1.452830 2.485309 0.000000 5.264542 8.835233 7.661447 2.452861 2.450046 7.679904 2.454042 1.403910 2.785052 0.000000 5.070908 8.234561 6.311451 3.769539 5.628663 6.938799 1.430626 2.553422 2.477265 3.796192 0.000000 2.889282 6.468869 5.177316 4.352263 4.954472 5.260774 2.539345 1.467467 3.841507 2.504468 3.009115 0.000000 6.656638 10.237170 8.960487 1.354694 1.385233 9.058439 2.818078 2.465627 2.347582 1.437208 4.244647 3.820731 0.000000 7.635476 10.981441 9.114687 2.405578 4.736456 9.686666 2.490383 3.800015 1.432113 4.217019 2.836330 5.028168 3.641616 0.000000 2.453491 5.920124 5.115116 5.277724 5.333730 4.855351 3.824033 2.534223 5.011885 3.025620 4.360528 1.376081 4.457346 6.284780 0.000000 6.336463 9.300286 7.241226 4.228027 6.384746 8.012804 2.463639 3.823005 2.845246 4.915099 1.399260 4.407865 5.047084 2.448748 5.758404 0.000000 1.416026 4.560668 4.103794 6.682474 6.742146 3.598438 5.015788 3.864186 6.310949 4.456715 5.262664 2.486900 5.890989 7.505073 1.438287 6.631703 0.000000 7.521269 10.634268 8.615167 3.692942 6.009094 9.339225 2.857975 4.313865 2.458141 5.085312 2.452897 5.254337 4.804270 1.396435 6.594130 1.428804 7.642393 0.000000 2.297024 4.269910 4.553078 7.858814 7.619796 3.669143 6.363449 5.135552 7.607779 5.516829 6.657333 3.838537 6.940115 8.845298 2.605264 8.024630 1.407263 9.026953 0.000000 1.399483 2.318363 2.347769 8.609033 8.911904 1.431082 6.600010 5.725070 8.012590 6.552808 6.417183 4.257868 7.968746 9.026266 3.605071 7.638358 2.247894 8.868226 2.256502 0.000000 2.303466 2.913176 3.685662 8.974630 8.928239 2.567413 7.228110 6.146115 8.568882 6.720463 7.276251 4.731346 8.156579 9.709563 3.714206 8.577594 2.292257 9.715958 1.429242 1.392942 0.000000 5.132134 8.605912 7.697822 3.420543 2.680976 7.538380 3.460228 2.175832 3.878196 1.095236 4.715712 2.743431 2.188851 5.309575 2.741334 5.918818 4.101124 6.167179 4.952453 6.297798 6.253769 0.000000 4.198351 7.205301 5.247027 4.681540 6.313504 5.913634 2.197216 2.816817 3.477926 4.201830 1.094553 2.696614 4.938461 3.930463 3.956747 2.149814 4.604358 3.436087 5.987085 5.490085 6.448333 4.955125 0.000000 2.502669 5.924408 4.351594 4.953901 5.877529 4.652161 2.738305 2.197580 4.172073 3.454431 2.658635 1.095544 4.652885 5.140689 2.108686 4.003167 2.683500 5.077475 4.088442 3.894655 4.672910 3.804306 2.006288 0.000000 8.658897 12.044911 10.197987 2.582118 4.778198 10.752111 3.466028 4.648745 2.164576 4.808198 3.929965 5.970765 3.933332 1.094055 7.171138 3.455054 8.449304 2.183197 9.760541 10.054684 10.686527 5.869587 5.024248 6.169914 0.000000 3.410294 6.693434 6.118168 5.188451 4.794977 5.730413 4.237925 2.819151 5.204467 2.783792 5.035506 2.158739 4.159876 6.569571 1.096168 6.411388 2.140599 7.076660 2.846575 4.386921 4.181795 2.166597 4.804748 3.099313 7.347318 0.000000 6.570391 9.220859 7.062686 5.322832 7.469990 7.963705 3.453516 4.713266 3.940332 5.900917 2.163907 5.059511 6.122642 3.436827 6.375001 1.095108 7.069887 2.190543 8.445482 7.779393 8.835752 6.862241 2.468096 4.457289 4.360251 7.133522 0.000000 8.491433 11.483869 9.394799 4.568983 6.900438 10.196765 3.953452 5.409384 3.451897 6.150896 3.440194 6.325943 5.769433 2.164588 7.670880 2.189513 8.684111 1.095544 10.072494 9.812942 10.713267 7.238465 4.330284 6.087674 2.526017 8.167912 2.517130 0.000000 3.345196 5.168647 5.632283 8.028751 7.480930 4.698735 6.827955 5.495193 7.956141 5.614765 7.302308 4.372422 6.983322 9.265853 3.016083 8.689187 2.222667 9.586193 1.088148 3.312789 2.255505 4.883457 6.741057 4.834829 10.113147 2.843264 9.199109 10.654924 0.000000 3.345095 2.813767 4.224805 10.024059 9.879026 2.964363 8.311790 7.213990 9.646575 7.733881 8.350205 5.810535 9.166997 10.793466 4.749299 9.639656 3.350675 10.792995 2.269742 2.208361 1.086593 7.203852 7.502983 5.754693 11.768029 5.113954 9.865326 11.783852 2.754778 0.000000 8.617157 12.175213 10.990213 2.487708 1.017598 11.031962 4.755331 4.529339 3.867440 3.358261 6.140196 5.842585 2.066942 4.767043 6.311160 6.712596 7.729879 6.125117 8.630883 9.882466 9.932390 3.691754 6.934128 6.710035 4.574035 5.800967 7.807675 6.905810 8.494210 10.890163 0.000000 7.611343 11.071334 10.154100 3.271008 1.015134 10.015947 4.828694 4.074768 4.445123 2.680241 6.255656 5.091065 2.108131 5.668991 5.208525 7.143827 6.550641 6.892915 7.270640 8.764066 8.629812 2.479404 6.819429 6.097407 5.773781 4.504439 8.210507 7.824838 7.004672 9.521412 1.760579 0.000000 0.5871212 0.1317381 0.1082096 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9071 LenP2D= 29230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.07D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -966.340072583137 -965.987232283016 0.352840300121 -964.663168305043 1.324063977973 -966.602946605624 -1.939778300581 -966.733384666890 -0.130438061266 -966.722917215918 0.010467450972 -966.750544788975 -0.027627573057 -966.774553179232 -0.024008390257 -966.774828198296 -0.000275019064 -966.774970449183 -0.000142250887 -966.774990886782 -0.000020437599 -966.774994200005 -0.000003313223 -966.775029067763 -0.000034867758 -966.775026702722 0.000002365041 -966.775029889684 -0.000003186962 -966.775029908676 -0.000000018992 -966.775030010000 -0.000000101324 -966.775030034550 -0.000000024550 -966.775030037884 -0.000000003334 -966.775030037988 -0.000000000104 -966.775030038039 -0.000000000051 -966.775030038052 -0.000000000013 -966.775030038 22 9.633403395634e+02 -5.195510636005e+03 1.795415962834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.48337409e-01 1.51770545e+00 -1.91616151e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011114407 0.000024992 -0.002940773 0.099462086 -0.003940183 -0.020211940 -0.049954453 -0.035706743 0.081202369 -0.001310178 0.004653315 0.002298377 0.002126486 -0.010084151 -0.006828855 -0.041083000 0.036178624 -0.057021227 0.001855739 -0.006520946 0.003398236 0.011779124 -0.009709550 -0.001944078 -0.013597371 0.004793475 -0.000910786 -0.014995301 0.011222222 -0.002127583 0.014072916 0.014125675 -0.000625905 -0.017869075 -0.006978880 0.019434779 -0.007910406 0.003581351 0.003347386 -0.004145795 0.021084666 -0.000787331 0.019677443 0.010035585 -0.020507078 -0.010967588 -0.015414164 0.000929775 -0.018730745 0.001199527 0.004016258 0.004718589 -0.020329697 0.000492325 0.005715533 -0.000934730 -0.000699805 -0.007277576 -0.002281888 0.006843058 0.004601495 -0.000451250 -0.000412899 0.004539568 0.003765214 0.000825194 0.003684373 -0.001284875 -0.000585000 0.004520514 -0.001783383 -0.003397463 -0.001648499 0.001568567 -0.000143456 -0.002440575 -0.000772095 0.001676968 0.002550310 -0.003976048 0.000103028 -0.003022371 -0.002235508 0.000169097 -0.003064558 0.004363234 -0.007439768 0.005733048 -0.000567112 -0.000625390 -0.007486881 -0.003960155 0.003017510 0.009352741 0.010334910 -0.000545024 0.099462086 0.018415296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.801197478903 -966.801233206314 -0.000035727411 -966.801233145151 0.000000061163 -966.801233280309 -0.000000135157 -966.801233373830 -0.000000093522 -966.801233447158 -0.000000073327 -966.801233450143 -0.000000002986 -966.801233450259 -0.000000000116 -966.801233450292 -0.000000000032 -966.801233450319 -0.000000000028 -966.801233450 10 9.623580396926e+02 -5.157774484090e+03 1.777178533951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85923 0.96064 0.89250 1.04509 1.15470 1.21752 0.23108 0.32518 0.41323 1.13278 0.85882 0.99153 0.93584 0.86093 1.29431 1.12347 0.18650 0.44057 0.39541 1.13279 0.85879 0.99363 0.93440 1.24299 1.01530 1.01857 0.38312 0.28644 0.33792 1.15969 0.83037 0.87970 0.75359 1.13291 0.91838 0.89101 0.28493 -0.07659 0.27935 1.15905 0.83134 0.81603 0.75260 0.98898 0.96651 1.19906 0.21451 0.18605 0.53280 1.15960 0.83055 0.88960 0.63112 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0.07012 0.23880 1.17432 0.81417 0.74998 0.54262 0.88053 0.91950 0.83588 0.01894 0.19577 0.23840 1.17433 0.81410 0.77782 0.25008 0.72971 0.89355 0.91763 -0.00351 0.02531 0.15608 1.17437 0.81416 0.75881 0.51238 0.96709 0.85600 0.79712 0.15020 0.09071 0.18681 0.51630 0.27423 0.51779 0.25726 0.51341 0.23380 0.51266 0.22513 0.51324 0.24681 0.51549 0.25253 0.51550 0.25258 0.50898 0.22259 0.50442 0.20158 0.48740 0.18353 0.49472 0.19258 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 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.231569 -0.220163 -0.203965 -0.053349 -0.646941 0.047930 0.267811 0.419701 -0.043066 -0.487771 -0.373392 -0.257823 0.101496 -0.324550 -0.339791 -0.269867 0.399582 -0.228871 -0.370114 0.264900 -0.307648 0.209466 0.224948 0.252784 0.262213 0.239946 0.231980 0.231925 0.268428 0.294000 0.329069 0.312699 0.00000 -1.21205996e+00 2.54872418e+00 -1.05653143e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0807 6.4782 -2.6854 7.6596 -142.7992 -102.0870 -123.2733 16.6829 -8.9964 -6.7040 -20.0794 20.6328 -0.5534 16.6829 -8.9964 -6.7040 -170.3346 108.2737 39.9630 -88.8853 141.6564 -28.2520 25.8958 22.0359 -10.5482 19.5170 -10470.7353 -1809.4636 -386.5178 755.2310 -16.1421 120.5331 176.7831 236.7114 295.9045 -1782.7777 -1665.7861 -424.2019 21.9616 26.6228 70.9025 0 -966.8012335 5.482E-9 1.975E-5 -14.9285326,15.3399944,-0.4114618,12.4033585,-6.6886169,-4.9842283 C01 [X(C15H11N3O3)] -1.21206 2.5487242 -1.0565314 @ -0.000040102 0.000034753 -0.000010409 -0.000065054 0.000000500 0.000014561 0.000031246 0.000052489 -0.000022168 -0.000013106 -0.000010822 0.000009022 0.000000424 -0.000027702 0.000007014 0.000022909 -0.000064911 0.000006465 -0.000004163 0.000019360 -0.000000248 0.000011163 -0.000013263 0.000005859 0.000027612 0.000011369 -0.000009955 -0.000015515 0.000004119 -0.000009399 -0.000010458 -0.000011507 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AuxInfo=1/0/N:16,18,11,14,12,15,19,21,10,8,17,7,9,13,20,5,4,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:32OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;s7;s4s7;s8;s7;s8;s4s5s10;s9;s12;s11;s1s15;s14s16;s17;s1s6;s19s20;s10;s11;s12;s14;s15;s16;s18;s19;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000200180 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17879999999985 0 1 AuxInfo=1/0/N:16,18,11,14,12,15,19,21,10,8,17,7,9,13,20,5,4,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:32OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;s7;s4s7;s8;s7;s8;s4s5s10;s9;s12;s11;s1s15;s14s16;s17;s1s6;s19s20;s10;s11;s12;s14;s15;s16;s18;s19;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31233.inp" -scrdir="/scratch/" chk=000200180-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200180 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000105 0.000034 0.094958 0.026676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.182145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.4366624438 232 548 232 73 73 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 32 32 32 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 0 270.17879999999985 AuxInfo=1/0/N:16,18,11,14,12,15,19,21,10,8,17,7,9,13,20,5,4,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:32OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;s7;s4s7;s8;s7;s8;s4s5s10;s9;s12;s11;s1s15;s14s16;s17;s1s6;s19s20;s10;s11;s12;s14;s15;s16;s18;s19;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586061 0.000000 2.716558 2.304458 0.000000 7.236845 10.802590 9.292700 0.000000 7.670829 11.211984 10.101225 2.331593 0.000000 2.427301 1.301802 1.294387 9.564754 10.089272 0.000000 5.202985 8.651734 6.958748 2.497422 4.203173 7.373609 0.000000 4.354212 7.927733 6.529702 2.884923 3.729066 6.704698 1.457578 0.000000 6.615293 10.094090 8.400359 1.384367 3.598132 8.818665 1.452830 2.485310 0.000000 5.264542 8.835232 7.661446 2.452861 2.450046 7.679904 2.454042 1.403910 2.785052 0.000000 5.070909 8.234561 6.311451 3.769540 5.628663 6.938800 1.430626 2.553423 2.477266 3.796192 0.000000 2.889283 6.468868 5.177316 4.352263 4.954472 5.260774 2.539345 1.467466 3.841507 2.504467 3.009115 0.000000 6.656639 10.237169 8.960487 1.354694 1.385233 9.058439 2.818078 2.465627 2.347583 1.437208 4.244647 3.820730 0.000000 7.635477 10.981441 9.114687 2.405578 4.736456 9.686666 2.490383 3.800016 1.432113 4.217019 2.836330 5.028167 3.641616 0.000000 2.453491 5.920124 5.115116 5.277724 5.333730 4.855352 3.824033 2.534222 5.011885 3.025620 4.360528 1.376082 4.457346 6.284780 0.000000 6.336463 9.300285 7.241226 4.228027 6.384745 8.012804 2.463639 3.823006 2.845246 4.915099 1.399260 4.407864 5.047084 2.448747 5.758404 0.000000 1.416026 4.560668 4.103794 6.682475 6.742147 3.598438 5.015788 3.864185 6.310950 4.456715 5.262664 2.486901 5.890989 7.505073 1.438288 6.631704 0.000000 7.521269 10.634268 8.615167 3.692942 6.009094 9.339226 2.857975 4.313866 2.458140 5.085312 2.452898 5.254336 4.804270 1.396435 6.594130 1.428804 7.642394 0.000000 2.297023 4.269910 4.553078 7.858814 7.619796 3.669143 6.363449 5.135552 7.607779 5.516829 6.657333 3.838538 6.940114 8.845298 2.605264 8.024630 1.407263 9.026953 0.000000 1.399483 2.318362 2.347769 8.609034 8.911904 1.431082 6.600011 5.725070 8.012591 6.552809 6.417183 4.257869 7.968747 9.026266 3.605072 7.638358 2.247895 8.868226 2.256502 0.000000 2.303466 2.913176 3.685662 8.974630 8.928239 2.567414 7.228110 6.146114 8.568882 6.720462 7.276250 4.731347 8.156578 9.709563 3.714206 8.577594 2.292257 9.715958 1.429242 1.392942 0.000000 5.132135 8.605912 7.697823 3.420544 2.680976 7.538381 3.460229 2.175832 3.878196 1.095236 4.715712 2.743432 2.188851 5.309576 2.741334 5.918818 4.101124 6.167180 4.952453 6.297799 6.253769 0.000000 4.198352 7.205300 5.247027 4.681540 6.313504 5.913634 2.197216 2.816817 3.477926 4.201830 1.094553 2.696613 4.938462 3.930463 3.956747 2.149814 4.604358 3.436088 5.987085 5.490085 6.448333 4.955125 0.000000 2.502670 5.924408 4.351594 4.953901 5.877529 4.652162 2.738305 2.197579 4.172073 3.454431 2.658634 1.095544 4.652884 5.140688 2.108687 4.003166 2.683501 5.077475 4.088442 3.894655 4.672910 3.804307 2.006287 0.000000 8.658897 12.044911 10.197987 2.582118 4.778198 10.752112 3.466027 4.648746 2.164576 4.808198 3.929965 5.970764 3.933332 1.094055 7.171139 3.455054 8.449304 2.183196 9.760541 10.054685 10.686528 5.869587 5.024248 6.169914 0.000000 3.410294 6.693434 6.118168 5.188451 4.794977 5.730414 4.237925 2.819150 5.204467 2.783792 5.035506 2.158739 4.159876 6.569570 1.096167 6.411388 2.140599 7.076660 2.846575 4.386921 4.181795 2.166597 4.804747 3.099313 7.347317 0.000000 6.570392 9.220859 7.062686 5.322832 7.469989 7.963706 3.453516 4.713267 3.940331 5.900917 2.163907 5.059510 6.122642 3.436826 6.375002 1.095108 7.069888 2.190542 8.445483 7.779394 8.835752 6.862242 2.468097 4.457288 4.360251 7.133521 0.000000 8.491434 11.483868 9.394799 4.568984 6.900438 10.196765 3.953451 5.409385 3.451896 6.150896 3.440195 6.325943 5.769434 2.164588 7.670881 2.189513 8.684112 1.095544 10.072494 9.812942 10.713267 7.238465 4.330285 6.087674 2.526017 8.167912 2.517129 0.000000 3.345196 5.168647 5.632283 8.028751 7.480930 4.698736 6.827956 5.495192 7.956141 5.614765 7.302308 4.372422 6.983322 9.265853 3.016083 8.689187 2.222667 9.586193 1.088148 3.312790 2.255505 4.883457 6.741057 4.834829 10.113147 2.843264 9.199109 10.654925 0.000000 3.345094 2.813767 4.224805 10.024060 9.879027 2.964363 8.311791 7.213989 9.646575 7.733881 8.350206 5.810536 9.166997 10.793466 4.749299 9.639657 3.350675 10.792995 2.269742 2.208361 1.086594 7.203853 7.502983 5.754693 11.768030 5.113955 9.865327 11.783853 2.754779 0.000000 8.617158 12.175213 10.990213 2.487707 1.017598 11.031963 4.755331 4.529339 3.867440 3.358262 6.140196 5.842585 2.066942 4.767043 6.311160 6.712595 7.729879 6.125116 8.630883 9.882466 9.932390 3.691754 6.934128 6.710035 4.574035 5.800966 7.807674 6.905810 8.494210 10.890163 0.000000 7.611344 11.071334 10.154101 3.271009 1.015135 10.015948 4.828695 4.074769 4.445124 2.680242 6.255657 5.091066 2.108132 5.668992 5.208525 7.143827 6.550642 6.892916 7.270641 8.764067 8.629812 2.479404 6.819430 6.097408 5.773782 4.504439 8.210507 7.824838 7.004672 9.521413 1.760580 0.000000 C15H11N3O3 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 0 270.17879999999985 AuxInfo=1/0/N:16,18,11,14,12,15,19,21,10,8,17,7,9,13,20,5,4,6,2,3,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:32OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;s7;s4s7;s8;s7;s8;s4s5s10;s9;s12;s11;s1s15;s14s16;s17;s1s6;s19s20;s10;s11;s12;s14;s15;s16;s18;s19;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5871211 0.1317381 0.1082096 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9071 LenP2D= 29230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.07D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -966.357153064528 -966.442084649841 -0.084931585313 -960.399277794079 6.042806855762 -966.428433231732 -6.029155437653 -965.665581675303 0.762851556429 -966.776025579671 -1.110443904367 -966.787008357595 -0.010982777925 -966.790734125007 -0.003725767412 -966.799973407013 -0.009239282006 -966.801029055152 -0.001055648139 -966.801113661375 -0.000084606222 -966.801132612914 -0.000018951539 -966.801134974582 -0.000002361668 -966.801252645494 -0.000117670912 -966.801244090666 0.000008554827 -966.801253524375 -0.000009433709 -966.801254193031 -0.000000668656 -966.801254461906 -0.000000268874 -966.801254496515 -0.000000034609 -966.801254503600 -0.000000007085 -966.801254504338 -0.000000000739 -966.801254504494 -0.000000000156 -966.801254504485 0.000000000009 -966.801254504 23 9.623579158583e+02 -5.157774033851e+03 1.777178201044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604152. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.17D-14 1.01D-09 XBig12= 3.19D+03 3.49D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.17D-14 1.01D-09 XBig12= 1.32D+03 1.19D+01. 96 vectors produced by pass 2 Test12= 1.17D-14 1.01D-09 XBig12= 3.84D+00 2.00D-01. 96 vectors produced by pass 3 Test12= 1.17D-14 1.01D-09 XBig12= 4.70D-03 7.31D-03. 85 vectors produced by pass 4 Test12= 1.17D-14 1.01D-09 XBig12= 7.92D-07 8.72D-05. 23 vectors produced by pass 5 Test12= 1.17D-14 1.01D-09 XBig12= 1.21D-10 2.08D-06. 2 vectors produced by pass 6 Test12= 1.17D-14 1.01D-09 XBig12= 1.53D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 494 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.839 -4.592 272.729 3.552 -2.425 78.059 1074.227 7.216 678.352 14.255 -16.013 122.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2216S Sun Nov 5 13:15:44 2017 -18.86872 -18.79701 -18.79492 -14.21437 -14.02274 -13.99509 -10.02808 -10.00905 -9.99113 -9.95792 -9.94986 -9.94884 -9.94828 -9.94809 -9.94234 -9.92887 -9.92804 -9.91487 -9.91336 -9.91156 -9.90587 -1.10857 -1.06033 -0.94913 -0.89365 -0.82848 -0.78983 -0.78124 -0.77233 -0.76027 -0.72303 -0.68226 -0.67701 -0.65716 -0.60625 -0.58514 -0.57968 -0.56873 -0.53916 -0.52597 -0.51205 -0.49817 -0.48678 -0.47888 -0.47412 -0.45800 -0.45038 -0.44131 -0.42285 -0.41800 -0.41300 -0.40881 -0.40652 -0.39710 -0.38846 -0.38576 -0.37236 -0.36468 -0.35097 -0.33187 -0.32290 -0.31861 -0.31394 -0.29350 -0.28151 -0.26440 -0.26152 -0.25494 -0.23592 -0.23121 -0.21635 -0.21304 -0.19263 -0.14570 -0.10765 -0.06457 -0.04511 -0.02437 -0.00347 0.01809 0.03262 0.04684 0.04836 0.06794 0.07411 0.08954 0.09577 0.10312 0.10410 0.11277 0.12097 0.13104 0.13259 0.13396 0.14610 0.14934 0.16148 0.17956 0.18576 0.19951 0.20264 0.21134 0.21505 0.22132 0.22601 0.23381 0.24058 0.24912 0.25146 0.25615 0.26329 0.27216 0.27608 0.28313 0.28736 0.29447 0.29577 0.30617 0.31520 0.32163 0.32613 0.33698 0.33896 0.34553 0.34763 0.35438 0.35899 0.36072 0.36425 0.36920 0.37372 0.38042 0.38952 0.39320 0.39791 0.39972 0.40337 0.41044 0.41928 0.42500 0.43407 0.44957 0.45547 0.46410 0.47766 0.48577 0.49440 0.50202 0.52279 0.52629 0.53847 0.54792 0.55698 0.56314 0.56787 0.57780 0.58861 0.60000 0.61657 0.62357 0.63043 0.64522 0.64894 0.65895 0.67083 0.67538 0.68356 0.71987 0.74070 0.74862 0.76173 0.76484 0.77360 0.78147 0.80125 0.82021 0.83693 0.86764 0.87731 0.90107 0.90331 0.91518 0.93068 0.94651 0.95410 0.96842 0.97102 0.98458 1.01412 1.02271 1.03205 1.08616 1.10168 1.13255 1.13981 1.14902 1.17877 1.19642 1.23204 1.27379 1.28692 1.32159 1.33756 1.36387 1.39377 1.42219 1.48037 1.51407 1.56363 1.70874 1.73233 22.24240 22.37658 22.39719 22.47238 22.49939 22.53193 22.57256 22.59720 22.63467 22.67639 22.68512 22.69180 22.73085 22.74830 22.78198 31.33680 31.47420 31.56462 41.45167 41.47845 41.54902 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 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.231565 -0.220150 -0.203951 -0.053308 -0.646929 0.047923 0.267712 0.419588 -0.043024 -0.487747 -0.373313 -0.257718 0.101434 -0.324562 -0.339745 -0.269875 0.399518 -0.228832 -0.370125 0.264879 -0.307657 0.209462 0.224952 0.252764 0.262224 0.239924 0.231988 0.231910 0.268440 0.294013 0.329072 0.312700 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 O O O N N N C C C C C C C C C C C C C C C -0.231565 -0.220150 -0.203951 -0.053308 -0.005157 0.047923 0.267712 0.419588 -0.043024 -0.278285 -0.148361 -0.004954 0.101434 -0.062338 -0.099821 -0.037887 0.399518 0.003078 -0.101685 0.264879 -0.013644 0.00000 -1.34090211e+00 -2.67606559e+00 3.49667599e-01 4.63839011e+02 -4.59168817e+00 2.72729142e+02 3.55208356e+00 -2.42520891e+00 7.80592577e+01 -3.8445 -2.2292 -0.0006 -0.0004 0.0004 0.5634 13.3102 38.3689 42.1828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2297 38.3632 42.1800 69.8828 98.0662 119.1430 132.1094 159.0865 170.7874 194.5691 225.8295 257.0600 300.7810 303.4810 335.5631 353.6665 399.5478 423.4508 433.5785 456.9917 489.9635 501.3251 513.6074 534.7765 560.5948 565.1067 591.7291 608.1904 659.1003 668.0009 676.4516 678.0567 723.0639 742.9683 768.9253 781.2606 795.9383 803.1248 854.5089 859.8436 872.9754 881.5679 902.5020 909.2936 924.9723 956.2700 968.1442 981.6402 993.2581 1025.0540 1028.8390 1036.4293 1070.4884 1128.7351 1137.5801 1176.0907 1180.1593 1219.1828 1229.7372 1248.2295 1259.4668 1294.5486 1305.0628 1325.5873 1338.3836 1346.6640 1374.2089 1390.1798 1405.4997 1424.2529 1466.7970 1486.0671 1508.0613 1544.8419 1546.3327 1590.9245 1614.9392 1623.6775 1632.2815 3130.7090 3132.3270 3136.0810 3142.2035 3151.6472 3161.3209 3172.7037 3228.4153 3259.2175 3554.8401 3709.7339 6.2704 7.6385 6.7689 7.2567 4.7870 6.6250 5.3816 3.8505 4.3848 8.0783 3.6942 4.4777 3.9369 4.1751 4.6121 1.1754 6.9480 6.0396 3.3396 6.6877 5.1023 1.2980 6.7304 2.2836 5.3740 4.5506 6.6688 4.6751 5.8964 5.4261 4.2201 4.5418 8.9977 6.6169 1.3965 2.6955 4.9532 1.3668 3.1653 1.9328 1.6097 2.1868 1.4111 9.2174 6.0821 1.3290 1.1819 3.6619 1.3256 1.2837 2.0786 3.1399 2.0030 3.9616 1.5791 1.1972 2.0335 2.0917 3.2396 1.5174 1.7757 4.0584 3.4099 1.4769 4.4393 3.5249 3.5640 4.1481 6.4803 2.8239 3.3303 6.1670 4.5680 5.9337 6.4927 2.9757 2.5986 2.5055 5.2459 1.0925 1.0856 1.0907 1.0895 1.0873 1.0942 1.0998 1.0961 1.1029 1.0449 1.1045 0.0006 0.0066 0.0071 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