Gaussian 09 GINC-KIMIK2022 CBGUSER 000266018 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.11279999999988 0 1 AuxInfo=1/0/N:13,17,15,11,12,18,14,10,16,8,9,7,4,3,6,2,5,1/CRV:2.3,6.3,9.3,10.2,15.1,17.1/rA:31OOOOO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;;s2;s3s10;s1s10;s11;s1s7s13;s4s12;s5s7s9;s8;s6s9s17;s10;s11;s12;s13;s13;s14;s15;s15;s2;s3;s4;s9;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29473.inp" -scrdir="/scratch/" chk=000266018.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 000266018 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 17 17 12 14 10 27 11 28 15 29 16 18 8 14 16 17 16 18 30 11 12 19 13 20 15 21 14 22 23 24 25 26 18 31 1.4466 1.4519 1.4245 0.9817 1.4322 0.9873 1.4272 0.9832 1.2095 1.2046 1.3526 1.4956 1.455 1.3033 1.415 1.4378 1.0316 1.5503 1.5437 1.118 1.532 1.1125 1.5372 1.1138 1.5266 1.1171 1.1088 1.1228 1.1063 1.1103 1.486 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 12 10 11 15 8 8 14 7 16 16 18 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 10 10 15 11 11 11 14 14 22 1 1 1 7 7 13 4 4 4 12 12 25 5 5 7 8 8 18 6 6 9 1 2 3 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 27 28 29 14 16 16 17 18 30 30 11 12 19 12 19 19 10 13 20 13 20 20 10 15 21 15 21 21 14 22 23 22 23 23 7 13 24 13 24 24 12 25 26 25 26 26 7 9 9 18 31 31 9 17 17 114.2095 111.8435 109.9363 110.2253 117.3875 123.7154 117.6297 119.6602 124.1263 117.125 118.7415 109.7743 111.4321 102.6677 110.4948 110.3858 111.8413 109.9537 104.6447 107.6907 110.2962 111.4925 112.4927 108.8777 103.7434 108.7548 112.7014 111.8636 110.5101 110.2461 108.6829 110.521 111.6629 111.4752 104.0754 102.3635 111.1455 108.326 113.3231 107.9083 113.1249 109.7042 110.525 103.3633 111.2225 111.3958 110.3682 121.8539 123.4404 114.6523 125.2875 118.5722 116.1399 119.2496 128.2761 112.4741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 14 12 12 12 27 27 27 28 28 28 29 29 29 14 16 8 8 8 16 16 16 8 8 14 14 7 7 18 18 30 30 16 16 30 30 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 20 20 20 1 1 1 10 10 10 21 21 21 11 11 11 22 22 22 23 23 23 8 8 31 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 12 12 12 14 14 14 10 10 10 11 11 11 15 15 15 8 8 14 14 14 14 14 14 16 16 16 16 17 17 16 16 16 16 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 10 15 21 7 13 24 11 12 19 10 13 20 12 25 26 17 17 1 13 24 1 13 24 5 9 5 9 18 31 5 7 5 7 6 17 6 17 3 13 20 3 13 20 3 13 20 1 15 21 1 15 21 1 15 21 14 22 23 14 22 23 14 22 23 4 25 26 4 25 26 4 25 26 1 7 24 1 7 24 1 7 24 6 9 6 9 59.932 -179.8349 -62.1912 178.9021 -59.8086 65.0601 -72.1864 50.5534 170.4129 44.6072 163.0506 -77.056 -71.1191 51.8816 169.9759 -170.0779 -3.2673 77.8051 -41.9748 -168.0458 -89.8249 150.3951 24.3241 -179.8759 2.6945 -13.0949 169.4755 2.7461 -177.4728 -179.0723 -1.6887 1.9151 179.2987 -178.926 1.1893 0.0718 -179.813 -67.3327 177.7665 52.0342 169.3748 54.474 -71.2583 45.1379 -69.7629 164.5048 -178.6661 66.8013 -58.445 -56.3404 -170.873 63.8807 67.0575 -47.4751 -172.7214 -171.1865 -48.4984 65.123 -52.976 69.712 -176.6665 72.1889 -165.1231 -51.5016 95.6458 -26.9421 -150.5262 -146.7493 90.6628 -32.9213 -20.7705 -143.3583 93.0576 54.6109 169.241 -67.513 -66.3115 48.3187 171.5646 177.7462 -67.6237 55.6223 178.4388 -1.6893 -1.3469 178.5249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8049 LenP2D= 26495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.55D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00421 0.00546 0.00592 0.00740 0.00956 0.01149 0.01228 0.01237 0.01275 0.01329 0.01352 0.01607 0.01980 0.02669 0.02866 0.04048 0.04118 0.04373 0.04499 0.04744 0.04767 0.04939 0.05062 0.05247 0.05403 0.05808 0.06074 0.06720 0.07221 0.07655 0.08167 0.08311 0.09280 0.11171 0.11773 0.13675 0.13885 0.14946 0.15448 0.15962 0.16001 0.16112 0.16969 0.16996 0.18819 0.19107 0.20051 0.21457 0.23098 0.23333 0.24483 0.24952 0.24989 0.25416 0.26658 0.27134 0.28540 0.28981 0.29281 0.31335 0.31718 0.31855 0.32034 0.32146 0.32436 0.32618 0.32743 0.33024 0.33098 0.33476 0.35011 0.36784 0.37020 0.37899 0.39976 0.41553 0.41997 0.42495 0.43253 0.49919 0.50763 0.50827 0.51224 0.63682 0.88966 1.01008 RFO step: Lambda=-4.22984396D-07. 1 2 0.00106615 0.00000096 0.00000155 0.00000135 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.80700 2.80126 2.79398 1.87738 2.75817 1.87816 2.76181 1.87487 2.37006 2.37777 2.61449 2.76774 2.70077 2.49634 2.65588 2.68724 1.93943 2.91557 2.91689 2.08638 2.90360 2.11438 2.89457 2.10956 2.90100 2.08276 2.08757 2.09445 2.09868 2.08118 2.79403 2.06410 1.95577 1.90490 1.87360 1.87597 2.02844 2.18130 2.06806 2.06583 2.21169 2.02198 2.04946 1.91682 1.95624 1.81349 1.93426 1.90975 1.92950 1.93488 1.87992 1.92180 1.93950 1.87459 1.91349 1.90979 1.83051 1.89751 1.99452 1.92111 1.90657 1.89910 1.91398 1.91515 1.91994 1.92813 1.88756 1.84923 1.92989 1.89675 1.98110 1.85572 1.94614 1.93779 1.94732 1.85171 1.90005 1.92298 1.90349 2.15364 2.15664 1.97284 2.17683 2.04096 2.06539 2.13145 2.19415 1.95758 1.03523 -3.10103 -1.06345 3.05138 -1.07812 1.06336 -1.22427 0.93382 3.01756 0.78302 2.90839 -1.28894 -0.95826 1.16465 -3.04753 -3.05041 -0.02225 1.41349 -0.70760 -2.85356 -1.62238 2.53972 0.39375 -3.12799 0.02603 -0.10219 3.05183 0.01079 -3.13298 3.13337 -0.02067 0.00364 3.13278 -3.13122 0.01121 -0.00165 3.14078 -1.06752 3.12558 1.03276 3.04477 0.95469 -1.13814 0.91260 -1.17749 3.01287 -3.11235 1.12457 -1.02816 -0.96406 -3.01033 1.12013 1.15655 -0.88971 -3.04244 -3.08710 -0.98636 1.08460 -0.96460 1.13615 -3.07608 1.10495 -3.07749 -1.00653 1.14297 -1.00736 -3.09401 -3.04893 1.08392 -1.00272 -0.88838 -3.03871 1.15783 1.01617 3.09155 -1.09625 -1.08088 0.99449 3.08988 3.11967 -1.08814 1.00725 3.13711 -0.00536 -0.00227 3.13844 0.00006 0.00002 -0.00007 0.00004 0.00012 0.00003 0.00010 0.00004 0.00018 0.00010 -0.00016 0.00000 0.00005 0.00005 -0.00011 0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00001 -0.00019 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00007 -0.00003 -0.00005 0.00004 0.00005 -0.00001 -0.00004 0.00004 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00005 0.00002 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00005 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 -0.00001 0.00003 0.00006 0.00003 0.00006 0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00004 0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00006 0.00000 -0.00003 0.00000 0.00006 -0.00003 -0.00004 0.00002 0.00004 0.00001 -0.00005 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-0.00004 -0.00003 0.00000 -0.00007 -0.00006 -0.00003 -0.00011 -0.00010 -0.00007 0.00017 0.00027 0.00003 0.00014 0.00016 0.00008 -0.00015 0.00007 0.00031 0.00006 0.00016 0.00005 0.00021 0.00013 -0.00029 -0.00003 0.00015 0.00008 -0.00026 0.00002 0.00002 -0.00001 0.00015 -0.00006 -0.00004 0.00003 -0.00062 0.00013 0.00000 -0.00007 0.00001 -0.00004 -0.00005 0.00001 -0.00009 -0.00002 -0.00047 -0.00029 -0.00033 0.00004 0.00019 -0.00006 -0.00015 0.00015 0.00011 0.00013 -0.00024 0.00020 -0.00008 0.00000 -0.00018 0.00004 0.00004 0.00014 -0.00023 0.00006 0.00012 -0.00015 0.00007 0.00026 -0.00018 0.00011 0.00001 0.00005 -0.00025 0.00006 -0.00018 -0.00003 0.00014 -0.00026 0.00027 -0.00023 0.00032 0.00002 -0.00007 -0.00009 0.00003 -0.00013 -0.00003 0.00026 0.00008 -0.00032 0.00014 -0.00001 0.00007 -0.00005 -0.00013 -0.00018 0.00032 -0.00014 0.00016 -0.00002 0.00013 0.00018 -0.00015 0.00016 0.00012 0.00037 0.00196 0.00182 0.00183 -0.00034 -0.00026 -0.00028 0.00026 0.00024 0.00056 -0.00003 -0.00021 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-0.00010 -0.00021 -0.00033 -0.00040 -0.00051 -0.00063 0.00014 0.00025 -0.00002 0.00010 2.80722 2.80137 2.79382 1.87748 2.75853 1.87825 2.76203 1.87497 2.37031 2.37792 2.61417 2.76771 2.70089 2.49643 2.65557 2.68721 1.93945 2.91552 2.91703 2.08634 2.90356 2.11444 2.89394 2.10973 2.90097 2.08268 2.08758 2.09443 2.09865 2.08118 2.79393 2.06407 1.95524 1.90461 1.87324 1.87601 2.02869 2.18121 2.06788 2.06601 2.21185 2.02212 2.04916 1.91702 1.95614 1.81359 1.93401 1.90980 1.92954 1.93504 1.87971 1.92184 1.93960 1.87445 1.91355 1.91012 1.83043 1.89746 1.99456 1.92115 1.90627 1.89919 1.91379 1.91511 1.92013 1.92774 1.88791 1.84901 1.93025 1.89673 1.98099 1.85568 1.94615 1.93773 1.94721 1.85205 1.90017 1.92250 1.90368 2.15361 2.15672 1.97279 2.17669 2.04076 2.06574 2.13130 2.19436 1.95753 1.03534 -3.10073 -1.06355 3.05170 -1.07787 1.06385 -1.22198 0.93586 3.01966 0.78274 2.90820 -1.28916 -0.95793 1.16501 -3.04679 -3.05054 -0.02266 1.41426 -0.70706 -2.85294 -1.62135 2.54052 0.39464 -3.12721 0.02654 -0.10168 3.05207 0.01079 -3.13283 3.13288 -0.02090 0.00326 3.13267 -3.13123 0.01109 -0.00178 3.14055 -1.06785 3.12535 1.03247 3.04461 0.95463 -1.13825 0.91251 -1.17747 3.01283 -3.11272 1.12404 -1.02836 -0.96444 -3.01086 1.11992 1.15609 -0.89033 -3.04273 -3.08696 -0.98605 1.08519 -0.96435 1.13657 -3.07538 1.10514 -3.07714 -1.00590 1.14065 -1.00959 -3.09624 -3.05088 1.08208 -1.00458 -0.89047 -3.04070 1.15583 1.01600 3.09127 -1.09665 -1.08099 0.99428 3.08955 3.11927 -1.08865 1.00662 3.13725 -0.00510 -0.00229 3.13854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000036 0.006329 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.649965e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 17 17 12 14 10 27 11 28 15 29 16 18 8 14 16 17 16 18 30 11 12 19 13 20 15 21 14 22 23 24 25 26 18 31 1.4854 1.4824 1.4785 0.9935 1.4596 0.9939 1.4615 0.9921 1.2542 1.2583 1.3835 1.4646 1.4292 1.321 1.4054 1.422 1.0263 1.5429 1.5436 1.1041 1.5365 1.1189 1.5317 1.1163 1.5351 1.1022 1.1047 1.1083 1.1106 1.1013 1.4785 1.0923 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 12 10 11 15 8 8 14 7 16 16 18 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 10 10 15 11 11 11 14 14 22 1 1 1 7 7 13 4 4 4 12 12 25 5 5 7 8 8 18 6 6 9 1 2 3 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 27 28 29 14 16 16 17 18 30 30 11 12 19 12 19 19 10 13 20 13 20 20 10 15 21 15 21 21 14 22 23 22 23 23 7 13 24 13 24 24 12 25 26 25 26 26 7 9 9 18 31 31 9 17 17 112.0572 109.1428 107.3496 107.4852 116.2212 124.9792 118.4912 118.3635 126.7207 115.8509 117.4251 109.8258 112.0842 103.9053 110.825 109.4209 110.5519 110.8607 107.7117 110.111 111.1251 107.4059 109.6347 109.4229 104.8804 108.7194 114.2773 110.0714 109.2382 108.8102 109.6629 109.7302 110.0047 110.4737 108.1494 105.9533 110.5747 108.6759 113.5085 106.3252 111.5057 111.027 111.5734 106.0952 108.865 110.1788 109.0618 123.3942 123.5662 113.0355 124.7234 116.9385 118.338 122.1232 125.7158 112.161 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 14 12 12 12 27 27 27 28 28 28 29 29 29 14 16 8 8 8 16 16 16 8 8 14 14 7 7 18 18 30 30 16 16 30 30 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 20 20 20 1 1 1 10 10 10 21 21 21 11 11 11 22 22 22 23 23 23 8 8 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 12 12 12 14 14 14 10 10 10 11 11 11 15 15 15 8 8 14 14 14 14 14 14 16 16 16 16 17 17 16 16 16 16 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 10 15 21 7 13 24 11 12 19 10 13 20 12 25 26 17 17 1 13 24 1 13 24 5 9 5 9 18 31 5 7 5 7 6 17 6 17 3 13 20 3 13 20 3 13 20 1 15 21 1 15 21 1 15 21 14 22 23 14 22 23 14 22 23 4 25 26 4 25 26 4 25 26 1 7 24 1 7 24 1 7 24 6 9 6 59.3145 -177.6757 -60.9312 174.8313 -61.772 60.9262 -70.1457 53.5042 172.8934 44.8635 166.6383 -73.851 -54.9044 66.7296 -174.6108 -174.7754 -1.2746 80.9871 -40.5422 -163.497 -92.9555 145.5151 22.5604 -179.2208 1.4913 -5.8552 174.8568 0.6182 -179.5067 179.5291 -1.1844 0.2086 179.4952 -179.4056 0.6425 -0.0946 179.9535 -61.1643 179.0828 59.1726 174.4527 54.6997 -65.2105 52.2879 -67.4651 172.6247 -178.3246 64.4332 -58.909 -55.2367 -172.4789 64.1789 66.2655 -50.9768 -174.3189 -176.8779 -56.514 62.1432 -55.2674 65.0965 -176.2464 63.3091 -176.327 -57.6698 65.4872 -57.7177 -177.2736 -174.691 62.1041 -57.4518 -50.9004 -174.1053 66.3389 58.2225 177.1325 -62.8104 -61.9301 56.9799 177.037 178.7441 -62.346 57.7112 179.7432 -0.3069 -0.1302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.11279999999988 AuxInfo=1/0/N:13,17,15,11,12,18,14,10,16,8,9,7,4,3,6,2,5,1/CRV:2.3,6.3,9.3,10.2,15.1,17.1/rA:31OOOOO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;;s2;s3s10;s1s10;s11;s1s7s13;s4s12;s5s7s9;s8;s6s9s17;s10;s11;s12;s13;s13;s14;s15;s15;s2;s3;s4;s9;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697697 0.000000 4.121797 2.928121 0.000000 3.119410 4.013172 6.134212 0.000000 3.414261 6.630188 6.409428 5.355199 0.000000 5.824978 9.374696 8.559597 8.074930 4.594894 0.000000 2.296717 5.593295 4.849042 5.225706 2.331872 4.035875 0.000000 2.938192 6.009519 4.979571 5.888341 3.566846 3.598315 1.352624 0.000000 4.231905 7.836146 7.256464 6.486787 2.313277 2.282800 2.415951 2.801237 0.000000 2.433221 1.424490 2.443415 3.723891 5.482380 7.971953 4.217923 4.585234 6.494256 0.000000 2.881760 2.434534 1.432235 4.934886 5.164529 7.781162 3.853326 4.284916 6.242183 1.550322 0.000000 1.446598 2.453376 3.792602 2.424716 4.467902 7.267110 3.650269 4.284010 5.622414 1.543666 2.542089 0.000000 2.457185 3.779355 2.346907 5.284712 4.182947 6.361493 2.524970 2.883580 4.920784 2.529509 1.532043 2.935465 0.000000 1.451912 4.207041 3.709778 4.402773 2.815439 5.514755 1.495643 2.434700 3.776475 2.899615 2.509271 2.433779 1.526616 0.000000 2.347811 3.057730 4.983542 1.427190 5.350721 7.682431 4.613639 5.059173 6.249198 2.564653 3.920125 1.537200 4.301325 3.705715 0.000000 3.133514 6.612338 6.135928 5.519536 1.209504 3.590595 1.455045 2.476214 1.414968 5.319582 5.015486 4.439746 3.803854 2.524396 5.266098 0.000000 4.018745 7.252048 6.233309 6.737205 4.014831 2.424231 2.296268 1.303281 2.430827 5.829335 5.587416 5.421662 4.172133 3.636131 6.011916 2.807081 0.000000 4.687006 8.216178 7.406087 7.111086 3.630290 1.204638 2.831868 2.478728 1.437841 6.812325 6.589480 6.133369 5.177919 4.312477 6.659228 2.520378 1.485954 0.000000 2.781448 1.994359 2.611113 4.127303 6.048468 7.889332 4.448043 4.486835 6.695255 1.117958 2.204724 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85931 0.94436 0.91300 1.01965 1.07689 1.33399 0.22292 0.29934 0.45742 1.13227 0.85952 0.94108 0.90688 1.04535 1.34350 1.07874 0.31043 0.52940 0.27451 1.13230 0.85950 0.94263 0.90810 1.05475 1.22894 1.17650 0.26605 0.45788 0.40451 1.13229 0.85955 0.94370 0.89200 1.09801 1.27031 1.09437 0.32123 0.47684 0.33666 1.13244 0.85924 0.97263 0.83245 1.25447 1.08308 1.07850 0.40458 0.37561 0.21472 1.13245 0.85921 0.97638 0.82584 1.07544 1.02456 1.30982 0.21144 0.33518 0.41884 1.15927 0.83096 0.83069 0.73760 0.98427 1.15865 0.90429 0.19801 0.41249 0.02007 1.15987 0.83013 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0.48936 0.17119 0.48317 0.15717 0.49088 0.15820 0.47655 0.15883 0.50369 0.23392 1.3253 -1.2248 1.1274 2.1278 -115.7116 -111.8340 -108.4918 -4.1911 -0.6466 -4.6654 -3.6991 0.1785 3.5206 -4.1911 -0.6466 -4.6654 41.8318 -9.8930 -25.3800 -43.5093 -63.8486 48.0101 -14.0107 -0.4370 5.0087 -33.4914 -5277.6872 -1312.7435 -771.2180 41.7828 -203.5548 44.9785 -214.6867 9.6588 -160.2480 -1086.2323 -867.9075 -339.4774 -57.3756 -59.3852 3.7869 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 0 246.11279999999988 AuxInfo=1/0/N:13,17,15,11,12,18,14,10,16,8,9,7,4,3,6,2,5,1/CRV:2.3,6.3,9.3,10.2,15.1,17.1/rA:31OOOOO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;;s2;s3s10;s1s10;s11;s1s7s13;s4s12;s5s7s9;s8;s6s9s17;s10;s11;s12;s13;s13;s14;s15;s15;s2;s3;s4;s9;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794978 0.000000 4.215998 2.922195 0.000000 2.870302 4.387926 6.272768 0.000000 3.483286 6.623168 6.400553 5.078243 0.000000 6.028482 9.632441 8.671010 7.930785 4.691567 0.000000 2.352869 5.677683 4.924120 4.940002 2.364036 4.078618 0.000000 3.030619 6.176034 5.103474 5.648902 3.638510 3.638040 1.383526 0.000000 4.328363 7.923938 7.245245 6.236084 2.344649 2.346966 2.364268 2.777057 0.000000 2.472621 1.478509 2.472748 3.860496 5.467857 8.173713 4.263791 4.701812 6.543819 0.000000 2.902707 2.472594 1.459558 5.007278 5.096826 7.800103 3.828619 4.294771 6.152277 1.542853 0.000000 1.485401 2.506907 3.831152 2.467515 4.480513 7.508157 3.702277 4.404170 5.719947 1.543553 2.540916 0.000000 2.480629 3.837345 2.419865 5.195216 4.193675 6.335143 2.509084 2.844894 4.827565 2.539696 1.536519 2.957008 0.000000 1.482363 4.270335 3.769345 4.217242 2.830838 5.538725 1.464623 2.418656 3.717084 2.914660 2.497732 2.461216 1.535145 0.000000 2.391906 3.102264 5.044097 1.461487 5.412846 8.113705 4.732424 5.280330 6.487537 2.583211 3.928097 1.531739 4.337178 3.751619 0.000000 3.211813 6.659296 6.133434 5.249484 1.254183 3.660427 1.429184 2.494757 1.405433 5.337421 4.937410 4.494734 3.753008 2.486908 5.412358 0.000000 4.155899 7.473079 6.371438 6.521431 4.084309 2.437491 2.322862 1.321005 2.407158 5.995624 5.610438 5.597200 4.138116 3.631198 6.330831 2.830539 0.000000 4.825131 8.397437 7.473549 6.891698 3.670278 1.258264 2.820497 2.481174 1.422024 6.943951 6.558250 6.297216 5.109925 4.280878 6.990739 2.527317 1.478538 0.000000 2.783241 2.046832 2.666543 4.174186 6.060490 8.154683 4.510593 4.631011 6.788645 1.104064 2.175348 2.190443 2.839805 3.371064 2.785487 5.725666 5.871661 6.974217 0.000000 3.311680 2.685541 2.122556 5.150124 4.898233 8.182516 4.143781 4.886683 6.317403 2.159881 1.118884 2.795822 2.183612 2.764492 4.251373 5.002636 6.171329 6.931312 3.076938 0.000000 2.125311 2.766908 4.191598 2.652140 4.200443 7.860899 3.995974 4.960504 5.848937 2.193505 2.826351 1.116330 3.361543 2.712106 2.172382 4.519516 6.129537 6.643291 3.111465 2.618859 0.000000 2.750653 4.171509 2.635743 5.460239 4.841347 6.161905 2.755444 2.542352 5.015151 2.821158 2.171473 3.365925 1.102151 2.174635 4.506443 4.159174 3.789994 4.998324 2.675753 3.095873 4.042796 0.000000 3.440154 4.639273 2.683697 6.171880 4.306612 6.336670 2.804184 3.124192 4.876052 3.495397 2.174234 3.950266 1.104697 2.182517 5.388147 3.884479 4.275383 5.158923 3.846207 2.498582 4.166930 1.787068 0.000000 2.116129 4.436109 4.130948 4.335978 2.343362 5.986997 2.070291 3.302016 3.890501 3.307958 2.783257 2.707270 2.198309 1.108335 4.063115 2.506566 4.384958 4.753001 4.031337 2.584234 2.480540 3.105534 2.532414 0.000000 2.591731 3.516405 5.152652 2.136099 5.868828 7.910722 4.805176 5.061965 6.560301 2.842280 4.203471 2.163255 4.442533 4.002097 1.110575 5.636723 6.044366 6.841401 2.598130 4.774257 3.085525 4.334625 5.541401 4.571439 0.000000 3.369327 2.773845 5.245708 2.059438 6.300586 9.205099 5.717583 6.286129 7.532451 2.822556 4.279245 2.173230 5.005394 4.605536 1.101314 6.401488 7.382679 8.069458 3.071160 4.503688 2.549689 5.218203 6.029945 4.805407 1.801433 0.000000 4.014330 0.993466 3.357422 4.399051 6.439171 9.871074 5.840489 6.533612 7.994580 2.033790 2.734904 2.648813 4.126646 4.387412 3.338013 6.659369 7.829486 8.622232 2.882520 2.525685 2.485122 4.678321 4.823630 4.301057 4.008737 2.940441 0.000000 4.689187 2.435399 0.993878 6.355013 7.080945 9.554387 5.727421 5.958306 8.070328 2.520769 1.995811 4.001679 3.269203 4.468704 5.052588 6.904866 7.245463 8.344002 2.722331 2.455970 4.318372 3.480920 3.627510 4.754568 5.204047 5.043051 2.898009 0.000000 2.444120 4.874576 6.339166 0.992141 4.332212 6.980565 4.220373 4.931108 5.319166 4.068225 5.012415 2.591568 4.904271 3.741056 1.997903 4.422592 5.698942 5.972183 4.350317 5.194689 2.829080 5.143418 5.835007 3.913579 2.426898 2.876244 4.919558 6.572223 0.000000 5.110110 8.700644 8.131022 6.728953 2.549266 2.568460 3.291022 3.803328 1.026301 7.369189 6.990175 6.439383 5.726444 4.541061 7.152201 2.070361 3.348753 2.102341 7.683144 7.047072 6.447576 5.994694 5.729603 4.533002 7.300870 8.179282 8.691940 8.939279 5.795673 0.000000 4.909098 8.015731 6.763612 7.240504 5.176159 2.732205 3.304161 2.060457 3.407209 6.546397 6.185962 6.301118 4.734083 4.477896 6.950623 3.922624 1.092275 2.216371 6.256898 6.868622 6.948095 4.164379 4.862064 5.328678 6.514602 7.984132 8.474455 7.636492 6.451665 4.274294 0.000000 0.7030748 0.2309562 0.1989744 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= 199 199 199 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8032 LenP2D= 26389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.50D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -964.731470913569 -964.281530772870 0.449940140699 -965.019331092976 -0.737800320106 -965.131711170958 -0.112380077983 -965.148172395093 -0.016461224135 -965.153767621606 -0.005595226513 -965.154213444547 -0.000445822941 -965.154271493590 -0.000058049042 -965.154276802211 -0.000005308621 -965.154376419386 -0.000099617175 -965.154375112350 0.000001307036 -965.154376836375 -0.000001724025 -965.154376800454 0.000000035921 -965.154376859518 -0.000000059064 -965.154376862932 -0.000000003414 -965.154376863015 -0.000000000083 -965.154376862993 0.000000000022 -965.154376863022 -0.000000000029 -965.154376863 18 9.616951645733e+02 -5.080198024771e+03 1.743957940318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.21413354e-01 -4.81855798e-01 4.43548130e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012285901 0.010189640 -0.002776287 0.031640007 0.001115648 -0.003994128 0.006723765 -0.015490941 -0.017120459 0.002430045 0.019459244 0.021885577 0.019334106 -0.001134652 0.064098802 -0.072470626 0.024708183 -0.027101559 -0.000934534 0.000448194 0.022006137 0.014880103 -0.008139389 -0.010464787 0.018298680 -0.005820100 -0.008483947 -0.015260145 -0.003883629 0.002508229 -0.007081686 0.006544314 -0.006542964 0.004355011 0.005499228 -0.017824419 -0.009346037 -0.007892112 -0.006630500 -0.017283063 -0.001755989 0.002376727 0.015112991 -0.004790813 -0.002391345 -0.016783349 -0.001861609 -0.052581484 -0.022574466 0.007183285 -0.010783732 0.062345894 -0.021913600 0.029806430 -0.007252586 -0.003370600 0.008444130 -0.001981113 0.008021143 0.006120243 0.006435778 0.000253323 -0.000279671 0.002568081 0.004781055 0.009116691 0.001690695 0.001930975 0.004230139 -0.004253377 -0.001819590 -0.009215711 0.000083868 -0.006660967 -0.004788342 -0.005498207 -0.004295743 -0.002230116 0.000585325 -0.000974553 0.008030127 0.004189271 0.000821424 0.001476650 -0.005106366 0.000386937 0.001961618 0.003308481 -0.001600491 -0.003890727 0.004129355 0.000062182 0.005038676 0.072470626 0.016867266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.177037380919 -965.177180409699 -0.000143028780 -965.177173897718 0.000006511980 -965.177183836880 -0.000009939162 -965.177077044424 0.000106792456 -965.177074235190 0.000002809234 -965.177077523432 -0.000003288242 -965.177077473455 0.000000049977 -965.177077564291 -0.000000090836 -965.177077570639 -0.000000006348 -965.177077570657 -0.000000000018 -965.177077570673 -0.000000000016 -965.177077571 12 9.610443424491e+02 -5.059921071666e+03 1.733983468196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799615 -18.797034 -18.785480 -18.782578 -18.774029 -18.763533 -14.118577 -14.097769 -14.087549 -10.080789 -10.052345 -10.023001 -9.981678 -9.979764 -9.978737 -9.978357 -9.956045 -9.924131 -1.035493 -0.992475 -0.987000 -0.972296 -0.961763 -0.940957 -0.930899 -0.892102 -0.831088 -0.746013 -0.732010 -0.682323 -0.663393 -0.638253 -0.617005 -0.576085 -0.572693 -0.552524 -0.539924 -0.494999 -0.492176 -0.481334 -0.467176 -0.462932 -0.451560 -0.432764 -0.426076 -0.415819 -0.403417 -0.401718 -0.394432 -0.391033 -0.382981 -0.376573 -0.369806 -0.363009 -0.349817 -0.324097 -0.310527 -0.306308 -0.298118 -0.289318 -0.278923 -0.264553 -0.260898 -0.257359 -0.247521 -0.244443 -0.232721 -0.223922 -0.129116 -0.072676 -0.008601 0.014759 0.032235 0.034219 0.045031 0.054228 0.060352 0.074649 0.084627 0.091862 0.096368 0.102034 0.108591 0.114660 0.116170 0.125488 0.130112 0.144139 0.146439 0.150137 0.160112 0.164805 0.175097 0.178030 0.193885 0.203140 0.216657 0.222135 0.232626 0.237653 0.246303 0.250079 0.260450 0.273720 0.282030 0.293383 0.299874 0.303306 0.309024 0.315674 0.323444 0.330672 0.333898 0.340343 0.364184 0.372490 0.380003 0.385292 0.397669 0.400275 0.410976 0.438463 0.445525 0.455169 0.465513 0.474984 0.490514 0.496294 0.505590 0.536171 0.551825 0.562598 0.566004 0.612735 0.620852 0.636750 0.641757 0.658271 0.668622 0.679079 0.706352 0.729909 0.736152 0.745905 0.767930 0.768945 0.776146 0.781925 0.791880 0.820104 0.827820 0.832281 0.842070 0.863870 0.876052 0.896014 0.901477 0.912271 0.924490 0.940046 0.950153 0.977657 0.989869 1.008314 1.018644 1.025777 1.047275 1.066265 1.080627 1.084487 1.118418 1.139382 1.144472 1.177287 1.187774 1.249724 1.281561 1.334034 1.374440 1.419252 1.451755 1.500308 1.614502 1.647052 1.667718 1.669113 1.754487 1.795761 22.289351 22.346153 22.408235 22.510026 22.524599 22.535962 22.586589 22.622895 22.648581 31.396242 31.427399 31.458121 41.471267 41.483165 41.500629 41.511718 41.523696 41.548102 29.117008 29.118252 29.117332 29.117286 29.117947 29.118790 22.045100 22.046549 22.043493 15.958350 15.957753 15.959530 15.953589 15.957849 15.959153 15.957808 15.958277 15.954925 2.112788 2.532816 2.419064 2.354312 2.476323 2.608938 2.565251 2.266391 2.110322 1.694958 1.789349 1.752463 1.837388 1.794263 1.795058 1.678624 1.528907 1.531339 1.462014 1.572438 1.473507 1.565039 1.469223 1.387149 1.462755 1.485695 1.570091 2.449689 1.658928 1.442333 2.286167 1.605487 1.595607 1.711372 1.668191 1.593846 1.324759 1.795184 2.160321 2.177427 2.200469 2.166823 2.173552 2.225800 2.223192 2.148714 2.288438 2.347345 2.248463 2.274610 2.091202 2.253262 1.911760 2.255263 1.947586 1.822622 1.700833 2.350090 1.709923 1.944547 1.729225 1.897459 1.856898 1.539075 1.735034 2.295496 1.721359 1.770035 1.694552 1.718532 1.713069 1.714246 1.493804 1.555453 2.062706 1.606330 1.847529 1.720102 1.513150 2.130988 2.110268 1.994183 2.110036 2.026331 2.010637 1.552237 1.620891 1.710194 1.519095 1.464090 1.872057 1.824483 1.618295 2.219841 1.939524 1.580911 2.233705 1.923532 1.746613 2.345805 2.123826 1.943682 1.682569 2.814333 2.700311 2.055402 2.898374 2.993474 1.942025 2.976793 2.284551 2.170626 2.034025 2.089564 2.260664 2.431611 2.195383 2.334388 2.336389 2.518383 2.387760 2.601145 2.470048 2.760228 2.621929 2.676140 2.678717 2.754727 2.770275 2.752675 2.649008 2.659543 2.810946 2.797295 2.839276 2.810508 2.845310 2.804901 2.913433 2.799662 2.959465 2.748848 2.933907 2.747999 2.679618 2.841636 2.752768 2.946839 3.001033 2.727842 2.722028 2.777980 2.938937 2.733677 2.730784 2.893219 2.739867 2.935298 3.218019 3.521563 3.665469 3.643908 3.841572 3.316253 5.080924 5.107460 4.698116 4.789553 5.105108 5.201325 57.408825 57.403092 57.414904 57.412290 57.387769 57.403490 57.389259 57.374653 57.389250 80.087125 80.079648 80.050840 105.850962 105.851200 105.846177 105.843937 105.843715 105.843195 9.610443424491D+02 PT2180S Sun Mar 4 12:42:00 2018 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 O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.259246 -0.421679 -0.431156 -0.424961 -0.207726 -0.169165 -0.236306 0.126290 -0.427081 -0.219948 -0.121108 -0.048731 -0.463462 0.018524 -0.402449 0.277091 -0.382702 0.170777 0.276668 0.214591 0.226956 0.273129 0.237688 0.253935 0.223482 0.239544 0.339451 0.359653 0.350929 0.364620 0.262392 0.00000 -18.76353 -14.11858 -14.09777 -14.08755 -10.08079 -10.05235 -10.02300 -9.98168 -9.97976 -9.97874 -9.97836 -9.95604 -9.92413 -1.03549 -0.99248 -0.98700 -0.97230 -0.96176 -0.94096 -0.93090 -0.89210 -0.83109 -0.74601 -0.73201 -0.68232 -0.66339 -0.63825 -0.61701 -0.57609 -0.57269 -0.55252 -0.53992 -0.49500 -0.49218 -0.48133 -0.46718 -0.46293 -0.45156 -0.43276 -0.42608 -0.41582 -0.40342 -0.40172 -0.39443 -0.39103 -0.38298 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1.17729 1.18777 1.24972 1.28156 1.33403 1.37444 1.41925 1.45175 1.50031 1.61450 1.64705 1.66772 1.66911 1.75449 1.79576 22.28935 22.34615 22.40824 22.51003 22.52460 22.53596 22.58659 22.62290 22.64858 31.39624 31.42740 31.45812 41.47127 41.48316 41.50063 41.51172 41.52370 41.54810 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85928 0.94655 0.92808 0.99594 1.07134 1.33184 0.22917 0.32270 0.46108 1.13238 0.85942 0.94693 0.92624 1.03373 1.33334 1.06175 0.34035 0.53083 0.26993 1.13235 0.85944 0.94602 0.92039 1.03005 1.20839 1.20013 0.24765 0.45303 0.43313 1.13236 0.85948 0.94794 0.90538 1.02251 1.22056 1.19306 0.23930 0.46794 0.44238 1.13254 0.85916 0.97680 0.85486 1.25836 1.07232 1.04682 0.41602 0.38688 0.23378 1.13256 0.85912 0.98081 0.85316 1.04280 1.01240 1.30858 0.22139 0.35642 0.43522 1.15925 0.83096 0.83092 0.72622 0.98651 1.16426 0.90579 0.17326 0.42071 0.03965 1.16000 0.83000 0.91422 0.77596 1.07444 0.84486 0.92296 0.08106 0.25608 0.03101 1.15921 0.83104 0.83365 0.73036 0.98399 1.13252 0.99660 0.14339 0.44493 0.14223 1.17444 0.81402 0.74228 0.54598 0.70699 0.90191 0.94270 0.02907 0.08720 0.24566 1.17443 0.81404 0.73754 0.54696 0.87250 0.82306 0.85348 0.11110 0.06911 0.09180 1.17446 0.81396 0.74631 0.54903 0.70233 0.92153 0.92483 0.03433 0.05759 0.14292 1.17422 0.81416 0.72546 0.62763 0.86322 0.90543 0.92367 0.09919 0.16167 0.15329 1.17445 0.81402 0.75012 0.55930 0.75051 0.78142 0.99580 -0.03816 0.03484 0.14184 1.17438 0.81417 0.74275 0.61953 0.92704 0.80673 0.86330 0.18605 0.08436 0.13484 1.17446 0.81437 0.79677 0.10549 0.84674 0.78991 0.86695 0.11553 0.15508 0.05636 1.17435 0.81425 0.77446 0.50742 0.84923 0.79405 0.97003 0.08259 0.20813 0.17296 1.17455 0.81420 0.79848 0.22147 0.88349 0.76132 0.85013 0.06139 0.15878 0.10698 0.51246 0.21567 0.51459 0.30240 0.51075 0.27354 0.50521 0.22509 0.50830 0.25615 0.50889 0.24005 0.51100 0.28443 0.51285 0.25488 0.48643 0.17841 0.48033 0.16204 0.48318 0.16213 0.47853 0.14911 0.50603 0.21996 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 O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.278415 -0.434895 -0.430595 -0.430910 -0.237540 -0.202465 -0.237522 0.109404 -0.397921 -0.190247 -0.094023 -0.067303 -0.447949 0.035875 -0.353156 0.278339 -0.347482 0.169214 0.271871 0.183002 0.215707 0.269695 0.235547 0.251066 0.204573 0.232271 0.335167 0.357632 0.354686 0.372364 0.274011 0.00000 5.48425964e-01 -7.93585161e-01 2.08686766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3940 -2.0171 0.5304 2.5086 -114.5161 -115.9053 -110.5534 -3.8759 1.0878 -8.0626 -0.8578 -2.2470 3.1048 -3.8759 1.0878 -8.0626 77.0787 -30.1309 -32.5247 -44.8084 -49.2642 56.9298 -18.7373 -6.4972 -4.9526 -32.6285 -5559.2382 -1379.6341 -775.6366 64.4375 -116.3421 1.7510 -261.4465 35.8844 -193.4947 -1057.3994 -862.6206 -363.3868 -71.0983 -46.6301 -0.8638 0 -965.1770776 9.456E-9 6.874E-5 -0.6377549,-1.6706125,2.3083674,-2.8816477,0.8087359,-5.9943139 C01 [X(C9H13N3O6)] 0.548426 -0.7935852 0.2086868 @ -0.000111586 0.000128581 0.000008869 -0.000045486 0.000084150 -0.000052012 -0.000013117 -0.000106657 -0.000104218 -0.000057212 0.000041769 0.000026370 0.000072620 0.000003027 0.000165985 -0.000107517 0.000010064 0.000019486 0.000016663 -0.000012618 -0.000236496 0.000050056 0.000000949 0.000192099 0.000149258 -0.000046733 0.000027320 0.000127565 -0.000054446 -0.000023136 -0.000042303 0.000126437 0.000073611 0.000070289 0.000093049 -0.000067442 -0.000019043 -0.000020061 -0.000059757 0.000068766 -0.000071228 0.000045710 0.000005197 -0.000148993 -0.000018239 -0.000193972 0.000025223 -0.000138237 -0.000107668 0.000017840 -0.000007419 0.000121253 -0.000035093 -0.000020231 -0.000010568 -0.000008912 -0.000000552 0.000013894 0.000012599 0.000015044 0.000022798 0.000021592 0.000040226 0.000031680 0.000003669 0.000016490 0.000002724 0.000006828 0.000041898 -0.000004991 -0.000000891 -0.000005248 -0.000015188 -0.000006425 0.000014812 0.000005456 -0.000046509 -0.000002632 -0.000012960 -0.000035498 0.000030285 0.000030864 0.000031550 0.000014294 -0.000050980 0.000014966 0.000009791 -0.000027619 -0.000006237 -0.000008083 0.000031125 -0.000021992 0.000001414 246.11279999999988 AuxInfo=1/0/N:13,17,15,11,12,18,14,10,16,8,9,7,4,3,6,2,5,1/CRV:2.3,6.3,9.3,10.2,15.1,17.1/rA:31OOOOO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;;s2;s3s10;s1s10;s11;s1s7s13;s4s12;s5s7s9;s8;s6s9s17;s10;s11;s12;s13;s13;s14;s15;s15;s2;s3;s4;s9;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266018 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H13N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.11279999999988 0 1 AuxInfo=1/0/N:13,17,15,11,12,18,14,10,16,8,9,7,4,3,6,2,5,1/CRV:2.3,6.3,9.3,10.2,15.1,17.1/rA:31OOOOO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;;s2;s3s10;s1s10;s11;s1s7s13;s4s12;s5s7s9;s8;s6s9s17;s10;s11;s12;s13;s13;s14;s15;s15;s2;s3;s4;s9;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30060.inp" -scrdir="/scratch/" chk=000266018-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 000266018 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000327 0.000086 0.118517 0.028419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.175170e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.7162155890 206 484 206 68 68 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 31 31 31 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 0 246.11279999999988 AuxInfo=1/0/N:13,17,15,11,12,18,14,10,16,8,9,7,4,3,6,2,5,1/CRV:2.3,6.3,9.3,10.2,15.1,17.1/rA:31OOOOO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;;s2;s3s10;s1s10;s11;s1s7s13;s4s12;s5s7s9;s8;s6s9s17;s10;s11;s12;s13;s13;s14;s15;s15;s2;s3;s4;s9;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794977 0.000000 4.215998 2.922194 0.000000 2.870303 4.387926 6.272768 0.000000 3.483286 6.623168 6.400553 5.078244 0.000000 6.028482 9.632441 8.671010 7.930785 4.691567 0.000000 2.352869 5.677683 4.924120 4.940003 2.364036 4.078618 0.000000 3.030619 6.176034 5.103475 5.648902 3.638510 3.638040 1.383527 0.000000 4.328363 7.923938 7.245244 6.236084 2.344648 2.346966 2.364267 2.777056 0.000000 2.472621 1.478508 2.472748 3.860497 5.467858 8.173713 4.263791 4.701812 6.543818 0.000000 2.902707 2.472593 1.459558 5.007278 5.096826 7.800103 3.828619 4.294772 6.152276 1.542853 0.000000 1.485401 2.506907 3.831152 2.467515 4.480513 7.508157 3.702277 4.404170 5.719946 1.543554 2.540916 0.000000 2.480628 3.837345 2.419865 5.195216 4.193675 6.335143 2.509084 2.844895 4.827564 2.539696 1.536520 2.957008 0.000000 1.482362 4.270334 3.769345 4.217242 2.830838 5.538725 1.464623 2.418657 3.717084 2.914659 2.497732 2.461216 1.535145 0.000000 2.391906 3.102264 5.044097 1.461486 5.412847 8.113706 4.732425 5.280331 6.487537 2.583212 3.928097 1.531738 4.337178 3.751618 0.000000 3.211812 6.659296 6.133434 5.249484 1.254183 3.660427 1.429183 2.494757 1.405432 5.337421 4.937410 4.494734 3.753008 2.486908 5.412359 0.000000 4.155899 7.473079 6.371438 6.521432 4.084309 2.437491 2.322863 1.321004 2.407158 5.995624 5.610438 5.597201 4.138116 3.631198 6.330831 2.830539 0.000000 4.825131 8.397437 7.473549 6.891698 3.670278 1.258263 2.820497 2.481174 1.422025 6.943951 6.558250 6.297217 5.109925 4.280878 6.990740 2.527317 1.478538 0.000000 2.783241 2.046831 2.666542 4.174186 6.060489 8.154683 4.510594 4.631012 6.788644 1.104064 2.175347 2.190443 2.839805 3.371063 2.785487 5.725666 5.871661 6.974217 0.000000 3.311680 2.685540 2.122556 5.150125 4.898234 8.182516 4.143782 4.886684 6.317403 2.159881 1.118884 2.795823 2.183613 2.764492 4.251373 5.002637 6.171330 6.931313 3.076937 0.000000 2.125312 2.766909 4.191598 2.652140 4.200443 7.860899 3.995974 4.960505 5.848937 2.193506 2.826352 1.116330 3.361544 2.712106 2.172382 4.519516 6.129537 6.643292 3.111465 2.618860 0.000000 2.750653 4.171509 2.635743 5.460239 4.841347 6.161905 2.755444 2.542352 5.015151 2.821158 2.171473 3.365925 1.102151 2.174635 4.506443 4.159174 3.789994 4.998324 2.675752 3.095873 4.042797 0.000000 3.440154 4.639273 2.683696 6.171881 4.306612 6.336670 2.804185 3.124193 4.876052 3.495397 2.174234 3.950267 1.104697 2.182518 5.388147 3.884480 4.275383 5.158924 3.846207 2.498582 4.166931 1.787068 0.000000 2.116129 4.436109 4.130948 4.335978 2.343362 5.986997 2.070291 3.302016 3.890501 3.307957 2.783257 2.707270 2.198308 1.108335 4.063115 2.506567 4.384958 4.753002 4.031337 2.584234 2.480541 3.105534 2.532414 0.000000 2.591731 3.516405 5.152652 2.136098 5.868829 7.910723 4.805176 5.061966 6.560301 2.842280 4.203471 2.163255 4.442533 4.002096 1.110575 5.636723 6.044366 6.841402 2.598131 4.774257 3.085525 4.334625 5.541401 4.571439 0.000000 3.369327 2.773845 5.245708 2.059438 6.300586 9.205100 5.717584 6.286129 7.532451 2.822557 4.279245 2.173230 5.005393 4.605535 1.101313 6.401488 7.382679 8.069458 3.071160 4.503688 2.549689 5.218203 6.029945 4.805407 1.801433 0.000000 4.014330 0.993466 3.357422 4.399051 6.439171 9.871074 5.840489 6.533613 7.994580 2.033790 2.734903 2.648813 4.126646 4.387412 3.338013 6.659369 7.829486 8.622232 2.882519 2.525684 2.485122 4.678321 4.823630 4.301056 4.008736 2.940441 0.000000 4.689186 2.435399 0.993879 6.355013 7.080946 9.554387 5.727422 5.958307 8.070328 2.520768 1.995811 4.001679 3.269203 4.468705 5.052587 6.904866 7.245464 8.344002 2.722330 2.455970 4.318372 3.480920 3.627510 4.754567 5.204047 5.043050 2.898009 0.000000 2.444121 4.874576 6.339166 0.992141 4.332213 6.980566 4.220374 4.931108 5.319166 4.068225 5.012415 2.591568 4.904271 3.741055 1.997904 4.422592 5.698942 5.972183 4.350318 5.194689 2.829079 5.143418 5.835007 3.913579 2.426898 2.876245 4.919558 6.572223 0.000000 5.110110 8.700644 8.131022 6.728953 2.549265 2.568460 3.291021 3.803327 1.026301 7.369189 6.990175 6.439383 5.726444 4.541061 7.152201 2.070361 3.348752 2.102341 7.683144 7.047072 6.447576 5.994694 5.729603 4.533002 7.300869 8.179282 8.691940 8.939279 5.795672 0.000000 4.909098 8.015730 6.763612 7.240504 5.176158 2.732206 3.304161 2.060456 3.407210 6.546396 6.185962 6.301118 4.734083 4.477897 6.950623 3.922624 1.092275 2.216372 6.256898 6.868622 6.948095 4.164378 4.862064 5.328678 6.514603 7.984132 8.474455 7.636492 6.451665 4.274294 0.000000 C9H13N3O6 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 0 246.11279999999988 AuxInfo=1/0/N:13,17,15,11,12,18,14,10,16,8,9,7,4,3,6,2,5,1/CRV:2.3,6.3,9.3,10.2,15.1,17.1/rA:31OOOOO1O1NN2NCCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;;s2;s3s10;s1s10;s11;s1s7s13;s4s12;s5s7s9;s8;s6s9s17;s10;s11;s12;s13;s13;s14;s15;s15;s2;s3;s4;s9;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7030748 0.2309562 0.1989744 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= 9045 NPrTT= 46777 LenC2= 8032 LenP2D= 26389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.50D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -964.748433260563 -963.803904776551 0.944528484012 -964.547879633500 -0.743974856949 -965.129271122113 -0.581391488613 -965.140685485033 -0.011414362920 -965.171852814535 -0.031167329502 -965.176618382128 -0.004765567593 -965.177075684748 -0.000457302619 -965.177145242640 -0.000069557892 -965.177156348863 -0.000011106223 -965.177037307748 0.000119041115 -965.177036763089 0.000000544659 -965.177037576530 -0.000000813441 -965.177037592384 -0.000000015853 -965.177037660411 -0.000000068027 -965.177037663792 -0.000000003381 -965.177037664513 -0.000000000721 -965.177037664556 -0.000000000043 -965.177037664560 -0.000000000005 -965.177037665 19 9.610445235323e+02 -5.059921401561e+03 1.733983624775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747223. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.77D-15 1.04D-09 XBig12= 3.46D+02 9.57D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.77D-15 1.04D-09 XBig12= 2.57D+02 3.68D+00. 93 vectors produced by pass 2 Test12= 9.77D-15 1.04D-09 XBig12= 1.13D+00 9.89D-02. 93 vectors produced by pass 3 Test12= 9.77D-15 1.04D-09 XBig12= 1.03D-03 3.95D-03. 74 vectors produced by pass 4 Test12= 9.77D-15 1.04D-09 XBig12= 2.78D-07 6.55D-05. 11 vectors produced by pass 5 Test12= 9.77D-15 1.04D-09 XBig12= 1.59D-11 4.00D-07. 2 vectors produced by pass 6 Test12= 9.77D-15 1.04D-09 XBig12= 2.72D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.722 0.047 113.980 15.433 14.064 114.655 337.276 3.085 184.064 57.394 45.155 231.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2054.500S Sun Mar 4 12:50:43 2018 -18.79962 -18.79703 -18.78547 -18.78257 -18.77403 -18.76353 -14.11857 -14.09777 -14.08754 -10.08078 -10.05234 -10.02300 -9.98167 -9.97976 -9.97874 -9.97836 -9.95605 -9.92413 -1.03549 -0.99247 -0.98700 -0.97230 -0.96176 -0.94096 -0.93090 -0.89210 -0.83109 -0.74602 -0.73201 -0.68232 -0.66339 -0.63825 -0.61700 -0.57609 -0.57269 -0.55252 -0.53992 -0.49500 -0.49218 -0.48134 -0.46718 -0.46293 -0.45156 -0.43276 -0.42608 -0.41582 -0.40342 -0.40172 -0.39443 -0.39103 -0.38298 -0.37657 -0.36981 -0.36301 -0.34982 -0.32410 -0.31052 -0.30631 -0.29812 -0.28932 -0.27892 -0.26455 -0.26089 -0.25736 -0.24752 -0.24444 -0.23272 -0.22392 -0.12911 -0.07267 -0.00860 0.01476 0.03225 0.03422 0.04504 0.05423 0.06035 0.07466 0.08464 0.09187 0.09637 0.10203 0.10860 0.11466 0.11618 0.12549 0.13012 0.14414 0.14644 0.15013 0.16012 0.16480 0.17511 0.17803 0.19389 0.20316 0.21669 0.22214 0.23264 0.23766 0.24631 0.25009 0.26048 0.27373 0.28204 0.29342 0.29986 0.30330 0.30905 0.31569 0.32346 0.33068 0.33390 0.34034 0.36420 0.37250 0.38000 0.38530 0.39768 0.40027 0.41097 0.43846 0.44555 0.45520 0.46550 0.47498 0.49054 0.49630 0.50562 0.53617 0.55184 0.56261 0.56601 0.61273 0.62086 0.63676 0.64175 0.65826 0.66861 0.67908 0.70634 0.72992 0.73614 0.74592 0.76792 0.76894 0.77616 0.78193 0.79190 0.82012 0.82784 0.83229 0.84207 0.86387 0.87605 0.89603 0.90147 0.91228 0.92449 0.94004 0.95017 0.97768 0.98987 1.00833 1.01864 1.02578 1.04729 1.06625 1.08062 1.08448 1.11841 1.13938 1.14446 1.17729 1.18777 1.24973 1.28156 1.33407 1.37446 1.41926 1.45173 1.50031 1.61450 1.64703 1.66772 1.66910 1.75449 1.79577 22.28936 22.34616 22.40823 22.51002 22.52461 22.53596 22.58659 22.62289 22.64858 31.39625 31.42740 31.45812 41.47127 41.48317 41.50063 41.51172 41.52370 41.54810 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 O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.278468 -0.434897 -0.430593 -0.430907 -0.237591 -0.202455 -0.237645 0.109404 -0.397936 -0.190422 -0.093991 -0.067118 -0.448084 0.036134 -0.353137 0.278535 -0.347447 0.169152 0.271926 0.183024 0.215638 0.269693 0.235544 0.250984 0.204560 0.232271 0.335158 0.357631 0.354686 0.372355 0.273997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N N N C C C C C C C C C -0.278468 -0.099739 -0.072962 -0.076221 -0.237591 -0.202455 -0.237645 0.109404 -0.025581 0.081504 0.089033 0.148520 0.057154 0.287118 0.083694 0.278535 -0.073450 0.169152 0.00000 5.85999310e-01 -5.72029194e-01 5.51066448e-01 1.89721810e+02 4.66187982e-02 1.13979595e+02 1.54327156e+01 1.40641046e+01 1.14654593e+02 -8.5016 -5.3264 0.0005 0.0009 0.0010 5.6230 29.1280 42.6524 49.0841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1038 42.6228 49.0816 80.1757 94.2217 130.0181 146.1633 165.4940 176.0871 215.0020 229.6293 232.4279 290.0321 320.1041 332.7147 349.9540 370.4036 392.6210 425.6638 441.4888 449.1181 471.8475 492.1696 502.1868 517.2968 527.8824 572.7739 593.7613 626.4780 695.2697 706.1048 713.0114 779.7943 800.4557 849.7724 863.6193 871.2334 912.9741 941.4626 966.1663 987.0168 1004.5574 1009.2452 1025.2868 1050.6790 1077.5690 1079.3549 1085.5321 1127.1737 1168.8354 1182.7354 1191.1813 1199.1283 1243.3206 1244.8419 1253.5725 1279.2986 1287.1135 1311.7725 1317.9048 1321.9564 1333.5865 1344.8858 1353.9257 1359.4384 1364.4160 1382.7391 1385.3618 1392.5017 1461.0643 1462.1706 1534.8876 1645.9454 1665.2096 2882.0464 2917.2688 2973.4426 3005.1181 3029.5533 3065.3997 3098.5390 3105.6268 3191.9090 3512.7972 3522.4869 3524.9003 3548.8818 7.8193 8.5724 5.8181 5.1261 7.0795 4.2912 4.6022 8.1183 3.3825 7.9018 4.2045 5.4330 4.6854 2.3056 1.3294 5.6502 10.2934 6.2825 4.4926 1.7033 2.1295 1.2222 6.6312 2.5765 4.3378 4.8454 4.6586 4.1794 4.1508 5.8733 3.1334 4.8105 1.8681 2.6918 4.4947 1.5292 2.3406 3.4045 3.7058 5.6585 2.8676 3.2009 4.0826 3.2036 2.6423 2.5657 2.9643 2.8579 2.2716 1.7308 1.4142 2.1864 1.4926 2.5535 1.4591 1.3064 1.2689 1.3390 1.6331 3.3676 1.3462 1.3385 1.2509 1.3227 1.2767 1.5451 1.3001 1.6736 1.5845 1.0848 1.0863 10.3707 7.7939 7.3785 1.0821 1.0824 1.0687 1.0847 1.0621 1.0859 1.0952 1.1011 1.0934 1.0774 1.0654 1.0656 1.0656 0.0039 0.0092 0.0083 0.0194 0.0370 0.0427 0.0579 0.1310 0.0618 0.2152 0.1306 0.1729 0.2322 0.1392 0.0867 0.4077 0.8321 0.5706 0.4796 0.1956 0.2531 0.1603 0.9464 0.3828 0.6839 0.7955 0.9005 0.8681 0.9598 1.6728 0.9205 1.4409 0.6693 1.0162 1.9123 0.6720 1.0468 1.6719 1.9353 3.1121 1.6460 1.9032 2.4501 1.9842 1.7186 1.7552 2.0347 1.9842 1.7005 1.3932 1.1656 1.8278 1.2645 2.3257 1.3322 1.2096 1.2236 1.3069 1.6557 3.4462 1.3861 1.4025 1.3331 1.4286 1.3901 1.6947 1.4646 1.8925 1.8103 1.3644 1.3684 14.3951 12.4404 12.0547 5.2958 5.4274 5.5669 5.7712 5.7432 6.0117 6.1950 6.2573 6.5637 7.8328 7.7887 7.8006 7.9072 0.2896 0.3776 0.8888 5.9021 2.7066 1.7125 0.2990 7.8958 2.0705 1.9429 2.0709 16.6995 5.7834 27.6812 47.2966 1.6857 24.8887 1.5027 13.1816 97.7113 90.9981 129.7026 1.0962 66.1891 19.6135 33.3207 17.5697 29.6628 7.8297 1.7654 23.0701 14.9807 92.9085 33.1018 4.1583 38.7017 52.9760 54.7292 9.4521 122.0073 129.7003 105.7433 34.8733 32.1125 70.6567 14.9460 5.9456 15.1424 9.9375 10.1826 2.6757 24.0201 20.4059 117.7110 35.4266 13.2234 80.1876 17.3257 83.2217 116.9789 11.9264 26.9077 2.2906 11.1509 21.6352 3.0663 34.5479 15.6579 34.3178 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