Gaussian 09 GINC-KIMIK2023 CBGUSER 000262566 EM64L-G09RevD.01 7-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 282.14489999999984 0 1 AuxInfo=1/0/N:13,14,20,18,11,12,19,21,16,17,15,10,7,9,8,1,2,5,6,3,4/E:(1,2)(5,6)(18,19)(20,21)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s10;s11;s12s13;s1s2s10;s7;s8s16;s16;s17;s18;s9s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16001.inp" -scrdir="/scratch/" chk=000262566.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 000262566 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 18 18 19 19 20 20 15 32 15 8 8 9 9 10 16 30 17 21 11 12 15 13 22 23 14 24 25 14 26 27 28 29 17 18 19 20 31 21 33 21 34 1.3664 1.0003 1.2073 1.2167 1.234 1.2205 1.2199 1.4863 1.3693 1.0509 1.4551 1.4671 1.5537 1.5512 1.5498 1.5346 1.1073 1.1086 1.5354 1.1077 1.107 1.5362 1.106 1.1035 1.1059 1.1036 1.4405 1.4349 1.4109 1.3704 1.0959 1.3881 1.1066 1.4246 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 10 10 16 3 3 4 5 5 6 7 7 7 11 11 12 10 10 10 13 13 22 10 10 10 14 14 24 11 11 11 14 14 26 12 12 12 13 13 28 1 1 2 7 7 17 8 8 16 16 16 20 17 17 21 18 18 21 9 9 19 1 7 7 7 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 16 30 30 4 17 17 6 21 21 11 12 15 12 15 15 13 22 23 22 23 23 14 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 2 10 10 17 18 18 16 19 19 20 31 31 21 33 33 21 34 34 19 20 20 112.6965 127.1568 114.3316 118.3963 123.2719 118.4561 118.2719 124.9997 117.4227 117.5775 108.903 112.9814 107.6319 106.9322 110.6425 109.7687 106.7837 112.3083 110.7105 111.5033 110.9732 104.6442 106.58 111.9593 110.7875 111.3598 110.3548 105.8659 106.1371 110.6907 111.5204 110.6776 111.7094 106.1837 106.1838 110.6749 111.4591 110.7626 111.6839 106.1552 120.7116 111.1901 128.0982 120.2602 122.0796 117.655 123.4188 116.5826 119.9981 121.5115 119.6827 118.7833 120.4268 119.3586 120.2144 120.0806 121.3406 118.5786 120.3499 119.3263 120.3233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 16 16 16 30 30 30 10 10 30 30 3 3 4 4 5 5 6 6 7 7 7 12 12 12 15 15 15 7 7 7 11 11 11 15 15 15 7 7 11 11 12 12 10 10 10 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 7 7 18 18 7 7 17 17 8 8 16 16 16 16 31 31 17 17 33 33 18 18 34 34 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 10 11 12 15 11 12 15 17 18 17 18 16 19 16 19 19 20 19 20 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 1 2 1 2 1 2 14 26 27 14 26 27 14 26 27 13 28 29 13 28 29 13 28 29 12 28 29 12 28 29 12 28 29 8 19 8 19 20 31 20 31 21 33 21 33 21 34 21 34 9 20 9 20 9 19 9 19 1.0907 -178.7923 -172.6983 -54.0386 67.3125 3.3008 121.9604 -116.6884 174.2326 -6.618 -1.623 177.5265 -179.1037 0.6473 0.7852 -179.4639 -179.5436 0.7265 0.3658 -179.3641 114.9421 -7.5775 -124.1463 -7.4453 -129.9648 113.4664 -126.9499 110.5306 -6.0382 -129.523 108.4852 -9.4426 -9.7245 -131.7163 110.356 110.342 -11.6498 -129.5776 80.9478 -98.9244 -37.9332 142.1946 -155.715 24.4128 21.7906 -98.356 143.6623 144.813 24.6665 -93.3153 -98.9535 140.9 22.9183 23.2322 -97.0362 145.0668 145.6024 25.3339 -92.563 -97.1271 142.6045 24.7076 -27.9842 92.2274 -149.6752 92.1709 -147.6176 -29.5202 -149.7353 -29.5237 88.5737 -0.5768 179.6804 -179.7632 0.494 -179.5944 -1.3417 -0.4237 177.8289 -179.7557 0.1223 0.0042 179.8822 -0.1452 179.6732 -178.4132 1.4053 179.6837 -0.5891 -0.1933 179.5339 -179.6054 0.6647 0.5712 -179.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10149 LenP2D= 32921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00178 0.00429 0.00804 0.00889 0.01110 0.01238 0.01521 0.01650 0.01794 0.01906 0.01961 0.02038 0.02051 0.02114 0.02117 0.02215 0.02236 0.02324 0.03942 0.04087 0.04619 0.04896 0.04979 0.05099 0.05256 0.05383 0.05561 0.05754 0.06146 0.06701 0.06917 0.07056 0.07220 0.07532 0.08756 0.09230 0.09344 0.10121 0.11130 0.13480 0.15543 0.15988 0.16003 0.16017 0.16102 0.17776 0.20651 0.21317 0.22424 0.23338 0.23844 0.24229 0.24702 0.24972 0.24999 0.25006 0.25023 0.25290 0.25901 0.26543 0.27567 0.27990 0.28310 0.28837 0.31591 0.32686 0.32847 0.32878 0.32937 0.32955 0.33041 0.33140 0.33293 0.33320 0.33734 0.34085 0.34744 0.35816 0.36801 0.37208 0.39522 0.40900 0.41228 0.42861 0.46485 0.47611 0.49781 0.52669 0.54297 0.64917 0.88095 0.90465 0.95281 0.96495 1.00986 RFO step: Lambda=-5.08551024D-07. 1 2 0.00136700 0.00000094 0.00000255 0.00000248 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.63396 1.88195 2.36151 2.43266 2.48426 2.44759 2.44266 2.79055 2.58145 1.95670 2.76629 2.78011 2.97214 2.97487 2.91807 2.92061 2.08617 2.08926 2.94582 2.08388 2.08467 2.92593 2.09091 2.08528 2.08985 2.08499 2.74535 2.72272 2.66544 2.62833 2.06415 2.64427 2.06540 2.68765 2.06585 1.91486 2.20541 2.08281 1.99308 2.12799 2.08331 2.07188 2.16612 2.05267 2.06439 1.87746 1.96538 1.94694 1.82011 1.88634 1.95952 1.81401 1.94855 1.90192 2.00913 1.90835 1.87963 1.85957 1.92852 1.90643 1.94882 1.93273 1.88775 1.78969 1.93081 1.95686 1.93346 1.97227 1.88087 1.83181 1.92048 1.95504 1.91254 1.96778 1.87629 2.13958 1.95015 2.19168 2.12612 2.12615 2.03091 2.13152 2.02885 2.12280 2.12792 2.08201 2.07325 2.08240 2.09183 2.10895 2.08920 2.11812 2.07586 2.08404 2.08602 2.11313 0.00864 3.08949 3.12735 -1.16015 1.06153 0.05585 2.05154 -2.00997 -3.12083 0.01567 -0.04622 3.09028 -3.13692 0.01064 0.00315 -3.13246 -3.14088 0.00322 0.00005 -3.13903 1.56075 -0.61525 -2.68921 -0.52987 -2.70588 1.50335 -2.61797 1.48921 -0.58475 -1.90720 2.25589 0.18125 0.12307 -1.99703 2.21152 2.16100 0.04090 -2.03373 0.64035 -2.56417 -1.42015 1.65851 2.86519 -0.33933 0.73646 -1.32598 2.85710 2.87295 0.81051 -1.28958 -1.29226 2.92849 0.82839 0.32795 -1.72832 2.46880 2.43508 0.37881 -1.70726 -1.74336 2.48356 0.39749 -0.65732 1.40433 -2.78991 1.40324 -2.81829 -0.72935 -2.76739 -0.70574 1.38320 -0.00004 3.13526 -3.13681 -0.00151 -3.13430 0.00270 0.00247 3.13946 3.13714 -0.00305 0.00149 -3.13870 -0.00337 3.13704 -3.14039 0.00003 -3.14137 -0.00233 -0.00120 3.13784 -3.14088 0.00327 0.00186 -3.13717 0.00016 -0.00002 -0.00025 -0.00009 0.00006 -0.00004 -0.00004 -0.00006 -0.00003 -0.00004 0.00006 0.00010 0.00005 -0.00009 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00014 0.00007 0.00007 0.00000 0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00006 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00007 -0.00010 0.00003 0.00009 -0.00008 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00005 -0.00003 0.00002 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00005 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00009 -0.00003 -0.00004 0.00002 -0.00004 0.00000 0.00006 -0.00003 -0.00002 0.00006 -0.00004 -0.00002 0.00004 -0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00014 -0.00019 0.00012 0.00005 0.00001 0.00006 -0.00007 -0.00008 0.00004 0.00004 0.00006 -0.00006 0.00037 -0.00011 -0.00036 0.00004 -0.00009 -0.00006 0.00002 0.00022 -0.00008 -0.00002 -0.00003 0.00022 -0.00019 0.00002 -0.00006 0.00004 -0.00020 0.00002 0.00006 0.00001 0.00008 0.00003 -0.00021 0.00002 0.00005 -0.00002 0.00013 0.00003 -0.00001 0.00000 0.00001 0.00005 -0.00008 0.00004 -0.00007 0.00011 -0.00004 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00039 -0.00050 0.00026 0.00014 0.00044 0.00055 0.00043 0.00074 0.00034 0.00034 0.00006 0.00006 -0.00017 -0.00027 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-0.00210 -0.00218 -0.00238 -0.00227 -0.00237 -0.00257 -0.00246 0.00150 0.00168 0.00153 0.00169 0.00187 0.00172 0.00152 0.00170 0.00155 -0.00130 -0.00078 -0.00164 -0.00112 0.00067 0.00077 0.00101 0.00111 0.00097 0.00055 0.00047 0.00006 -0.00027 -0.00012 -0.00037 -0.00022 0.00007 0.00033 0.00049 0.00075 -0.00018 -0.00044 -0.00032 -0.00058 0.00026 -0.00005 -0.00030 -0.00016 0.00007 -0.00008 -0.00009 -0.00005 -0.00004 -0.00011 -0.00003 0.00017 -0.00009 -0.00046 0.00011 -0.00007 -0.00004 0.00012 0.00010 0.00006 0.00004 0.00023 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00007 -0.00005 0.00002 0.00000 -0.00005 0.00003 -0.00006 0.00000 0.00006 -0.00033 0.00010 0.00022 0.00004 0.00001 -0.00005 0.00016 -0.00009 -0.00006 0.00034 -0.00004 -0.00010 0.00006 -0.00065 0.00036 -0.00009 0.00006 0.00011 0.00048 -0.00039 -0.00018 -0.00003 0.00010 0.00004 -0.00003 0.00012 -0.00019 -0.00010 0.00012 0.00001 0.00005 0.00001 -0.00009 0.00018 0.00000 -0.00009 -0.00002 -0.00009 0.00002 0.00032 -0.00076 0.00039 0.00021 -0.00015 -0.00006 -0.00001 0.00003 -0.00001 0.00008 -0.00005 -0.00003 0.00002 -0.00004 0.00002 -0.00011 0.00003 0.00009 -0.00004 -0.00004 0.00008 0.00019 -0.00072 -0.00024 0.00002 0.00039 0.00003 0.00028 0.00066 0.00014 0.00050 -0.00011 0.00025 -0.00034 -0.00092 -0.00045 -0.00104 -0.00015 -0.00049 0.00014 -0.00020 -0.00087 -0.00143 -0.00132 -0.00102 -0.00158 -0.00147 -0.00116 -0.00172 -0.00160 0.00096 0.00096 0.00111 0.00139 0.00138 0.00153 0.00083 0.00082 0.00097 0.00067 -0.00027 0.00071 -0.00023 0.00083 -0.00011 0.00011 0.00005 0.00008 0.00041 0.00035 0.00037 0.00021 0.00014 0.00017 -0.00129 -0.00137 -0.00133 -0.00121 -0.00128 -0.00125 -0.00139 -0.00146 -0.00142 0.00072 0.00080 0.00076 0.00083 0.00091 0.00087 0.00076 0.00084 0.00079 -0.00165 -0.00103 -0.00199 -0.00137 0.00090 0.00113 0.00124 0.00148 0.00117 0.00066 0.00058 0.00008 -0.00033 -0.00016 -0.00057 -0.00040 0.00006 0.00040 0.00057 0.00091 -0.00019 -0.00053 -0.00035 -0.00070 2.63421 1.88190 2.36120 2.43250 2.48433 2.44751 2.44258 2.79050 2.58141 1.95659 2.76625 2.78029 2.97205 2.97442 2.91817 2.92055 2.08612 2.08938 2.94592 2.08394 2.08471 2.92615 2.09096 2.08526 2.08984 2.08499 2.74537 2.72279 2.66538 2.62835 2.06415 2.64422 2.06543 2.68760 2.06585 1.91492 2.20507 2.08291 1.99329 2.12803 2.08332 2.07183 2.16628 2.05258 2.06433 1.87781 1.96534 1.94684 1.82017 1.88569 1.95989 1.81393 1.94861 1.90202 2.00960 1.90796 1.87945 1.85954 1.92861 1.90647 1.94879 1.93285 1.88756 1.78960 1.93093 1.95687 1.93352 1.97229 1.88077 1.83199 1.92047 1.95495 1.91252 1.96769 1.87631 2.13990 1.94939 2.19207 2.12633 2.12600 2.03085 2.13150 2.02887 2.12279 2.12800 2.08195 2.07322 2.08242 2.09179 2.10898 2.08909 2.11815 2.07595 2.08400 2.08598 2.11321 0.00883 3.08877 3.12711 -1.16013 1.06192 0.05587 2.05182 -2.00931 -3.12069 0.01618 -0.04634 3.09053 -3.13726 0.00972 0.00270 -3.13351 -3.14104 0.00273 0.00019 -3.13923 1.55988 -0.61668 -2.69053 -0.53089 -2.70746 1.50188 -2.61913 1.48749 -0.58635 -1.90623 2.25684 0.18236 0.12446 -1.99565 2.21305 2.16184 0.04173 -2.03276 0.64102 -2.56444 -1.41944 1.65828 2.86602 -0.33944 0.73657 -1.32593 2.85718 2.87336 0.81086 -1.28921 -1.29205 2.92863 0.82856 0.32666 -1.72968 2.46747 2.43387 0.37753 -1.70850 -1.74474 2.48210 0.39606 -0.65660 1.40514 -2.78915 1.40407 -2.81737 -0.72848 -2.76664 -0.70490 1.38400 -0.00169 3.13423 -3.13880 -0.00288 -3.13340 0.00383 0.00371 3.14094 3.13830 -0.00239 0.00207 -3.13862 -0.00370 3.13688 -3.14095 -0.00037 -3.14131 -0.00192 -0.00063 3.13876 -3.14107 0.00274 0.00151 -3.13787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000037 0.007200 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.372125e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 18 18 19 19 20 20 15 32 15 8 8 9 9 10 16 30 17 21 11 12 15 13 22 23 14 24 25 14 26 27 28 29 17 18 19 20 31 21 33 21 34 1.3938 0.9959 1.2497 1.2873 1.3146 1.2952 1.2926 1.4767 1.366 1.0354 1.4639 1.4712 1.5728 1.5742 1.5442 1.5455 1.104 1.1056 1.5589 1.1027 1.1032 1.5483 1.1065 1.1035 1.1059 1.1033 1.4528 1.4408 1.4105 1.3909 1.0923 1.3993 1.093 1.4222 1.0932 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 10 10 16 3 3 4 5 5 6 7 7 7 11 11 12 10 10 10 13 13 22 10 10 10 14 14 24 11 11 11 14 14 26 12 12 12 13 13 28 1 1 2 7 7 17 8 8 16 16 16 20 17 17 21 18 18 21 9 9 19 1 7 7 7 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 16 30 30 4 17 17 6 21 21 11 12 15 12 15 15 13 22 23 22 23 23 14 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 2 10 10 17 18 18 16 19 19 20 31 31 21 33 33 21 34 34 19 20 20 109.7134 126.3604 119.3362 114.195 121.9247 119.3651 118.7101 124.1097 117.6094 118.2808 107.5708 112.6082 111.5513 104.2846 108.0794 112.2725 103.9354 111.6438 108.9718 115.1145 109.3403 107.6947 106.5452 110.4958 109.2307 111.6592 110.7375 108.16 102.5418 110.6273 112.1198 110.7793 113.003 107.7658 104.9549 110.0354 112.0155 109.5803 112.7457 107.5036 122.5891 111.7354 125.5738 121.8175 121.8194 116.3625 122.1271 116.2443 121.6277 121.921 119.2902 118.7882 119.3126 119.8533 120.8341 119.7026 121.3593 118.938 119.4066 119.52 121.0733 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 16 16 16 30 30 30 10 10 30 30 3 3 4 4 5 5 6 6 7 7 7 12 12 12 15 15 15 7 7 7 11 11 11 15 15 15 7 7 11 11 12 12 10 10 10 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 7 7 18 18 7 7 17 17 8 8 16 16 16 16 31 31 17 17 33 33 18 18 34 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 10 11 12 15 11 12 15 17 18 17 18 16 19 16 19 19 20 19 20 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 1 2 1 2 1 2 14 26 27 14 26 27 14 26 27 13 28 29 13 28 29 13 28 29 12 28 29 12 28 29 12 28 29 8 19 8 19 20 31 20 31 21 33 21 33 21 34 21 34 9 20 9 20 9 19 9 0.4949 177.0147 179.1839 -66.4716 60.8212 3.1998 117.5444 -115.1629 -178.8106 0.8979 -2.6485 177.0601 -179.7325 0.6099 0.1807 -179.477 -179.9595 0.1846 0.003 -179.853 89.4243 -35.2514 -154.0805 -30.3596 -155.0353 86.1356 -149.9987 85.3256 -33.5035 -109.2744 129.2528 10.3848 7.0513 -114.4215 126.7105 123.8164 2.3436 -116.5243 36.6891 -146.9163 -81.3688 95.0258 164.1632 -19.4421 42.1959 -75.9732 163.7 164.6082 46.439 -73.8877 -74.041 167.7898 47.4631 18.7904 -99.0252 141.4519 139.5198 21.7043 -97.8186 -99.8871 142.2973 22.7745 -37.6618 80.4624 -159.85 80.3998 -161.476 -41.7884 -158.56 -40.4358 79.2517 -0.0023 179.6371 -179.7259 -0.0865 -179.5819 0.1544 0.1417 179.878 179.7446 -0.1746 0.0852 -179.8341 -0.1932 179.7393 -179.9308 0.0016 -179.987 -0.1333 -0.0685 179.7851 -179.959 0.1875 0.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.14489999999984 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1.967486 4.050066 5.052294 4.067644 5.856363 5.016787 5.833194 3.965064 3.843888 4.468164 5.126788 5.894017 6.125105 5.734918 6.580768 4.202918 3.748374 0.000000 6.122827 7.413010 2.356301 3.937874 3.987906 2.454499 4.632466 2.627343 2.703707 5.997892 7.058498 6.566393 7.495385 7.677121 6.467418 3.486061 2.172283 3.926611 1.092963 3.450558 2.172635 6.866477 7.981018 7.135623 5.879914 6.890026 8.506554 8.638757 7.887480 4.679328 5.018744 6.739854 0.000000 5.156996 5.133835 6.064323 6.167738 2.425926 3.979377 4.620418 5.378139 2.695573 5.053631 6.615549 5.026917 7.152931 6.540918 4.901441 3.472344 3.916688 2.170737 3.433964 1.093202 2.173131 7.011146 7.138047 4.885497 4.460179 7.091836 8.241250 7.142996 6.831831 5.473790 2.485898 5.436102 4.337145 0.000000 0.4786324 0.1902224 0.1585936 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10160 LenP2D= 32886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.02D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1078.57416506877 -1078.67780715780 -0.103642089037 -1076.22844478040 2.449362377400 -1078.87310935997 -2.644664579569 -1078.82338746786 0.049721892115 -1079.06780757326 -0.244420105402 -1079.11190515930 -0.044097586038 -1079.12808594117 -0.016180781871 -1079.19239040799 -0.064304466819 -1079.19295579249 -0.000565384504 -1079.19345613559 -0.000500343095 -1079.19364076759 -0.000184631999 -1079.19365542154 -0.000014653950 -1079.19366354558 -0.000008124047 -1079.19367052051 -0.000006974928 -1079.19367285669 -0.000002336179 -1079.19356908351 0.000103773176 -1079.19356920065 -0.000000117142 -1079.19356915907 0.000000041588 -1079.19356935256 -0.000000193490 -1079.19356949878 -0.000000146223 -1079.19356950372 -0.000000004937 -1079.19356950406 -0.000000000341 -1079.19356950415 -0.000000000094 -1079.19356950417 -0.000000000017 -1079.19356950415 0.000000000018 -1079.19356950 26 1.075855726515e+03 -5.966632816109e+03 2.090640348002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24169949e+00 -6.71210679e-01 4.58840193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007780710 0.017994964 0.023056847 0.022166459 -0.066129499 -0.002041624 0.076742138 0.060742007 -0.013520448 -0.090291761 0.030772280 0.013973519 0.016489260 -0.097661573 -0.001813827 0.067892092 0.071334766 -0.010891363 -0.015505282 0.011293177 0.001718919 0.010536575 -0.070788544 -0.000359482 -0.067378635 0.023353184 0.010268175 0.009711465 -0.004086105 0.003645798 -0.008576800 0.005032101 0.008040124 0.005293631 -0.008462844 -0.008792991 -0.007155920 0.007667502 -0.007586859 -0.007878741 -0.007118083 -0.005428295 -0.017371618 0.045973793 -0.004509359 -0.007913694 0.009580360 0.001880571 0.011102399 -0.020870139 -0.001045623 -0.017128835 -0.001133177 0.002438606 0.009058129 0.015630994 -0.001708953 0.020877356 -0.008080001 -0.003685795 -0.017379712 -0.005416595 0.003158021 0.001834747 -0.001626015 0.000283184 0.003363117 -0.000872272 -0.004023370 -0.000564460 0.002936833 0.000649340 -0.000557989 0.003031047 0.002922137 0.001704475 -0.000569945 -0.000388859 -0.000541430 0.000375268 0.000007235 -0.000125126 0.000319087 0.001791054 -0.000191650 -0.000611298 -0.000402858 0.012753312 -0.014610271 -0.001526401 0.002444454 0.003337955 -0.000671467 0.001740148 0.000612450 -0.006425720 -0.006070214 -0.005682320 0.000890276 -0.001297177 0.003730914 0.000099488 0.097661573 0.024487759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1079.23176440462 -1079.23194856614 -0.000184161512 -1079.23194172335 0.000006842783 -1079.23194929624 -0.000007572882 -1079.23192086779 0.000028428442 -1079.23191734135 0.000003526439 -1079.23192127467 -0.000003933315 -1079.23192128725 -0.000000012580 -1079.23192150034 -0.000000213086 -1079.23192153835 -0.000000038018 -1079.23192154181 -0.000000003456 -1079.23192154273 -0.000000000919 -1079.23192154276 -0.000000000028 -1079.23192154274 0.000000000017 -1079.23192154 14 1.074533090271e+03 -5.940121552071e+03 2.078197115356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843433 -18.815199 -18.813908 -18.801790 -18.801665 -18.800742 -14.226886 -14.214186 -14.064395 -10.069802 -10.015798 -10.003037 -9.999881 -9.986915 -9.962900 -9.960359 -9.953013 -9.937393 -9.925444 -9.921842 -9.918748 -1.121804 -1.110820 -1.051821 -0.971078 -0.966413 -0.955407 -0.917386 -0.841212 -0.797238 -0.775090 -0.743914 -0.705507 -0.679933 -0.675047 -0.649643 -0.614750 -0.598320 -0.562957 -0.552711 -0.542826 -0.526140 -0.506469 -0.500382 -0.485072 -0.483887 -0.475278 -0.471712 -0.469501 -0.447299 -0.445638 -0.443821 -0.433507 -0.425504 -0.423600 -0.408428 -0.399528 -0.391011 -0.379869 -0.365486 -0.358258 -0.342772 -0.338648 -0.332154 -0.325964 -0.319176 -0.310948 -0.305215 -0.285890 -0.280876 -0.276068 -0.268832 -0.267886 -0.260277 -0.254813 -0.240837 -0.228718 -0.153210 -0.139068 -0.089232 -0.070611 -0.049823 0.006003 0.028127 0.047929 0.059093 0.061158 0.064948 0.069283 0.071698 0.082314 0.098357 0.105196 0.112894 0.119914 0.123974 0.134207 0.137739 0.140710 0.144765 0.150302 0.154424 0.168308 0.173607 0.178585 0.183881 0.189887 0.195616 0.204740 0.210402 0.226210 0.231011 0.239047 0.242273 0.244593 0.257487 0.264586 0.274375 0.275835 0.284051 0.289445 0.300442 0.302540 0.308991 0.312695 0.329039 0.335609 0.340451 0.349317 0.357851 0.359901 0.362648 0.369160 0.378150 0.383631 0.392297 0.401070 0.418064 0.424563 0.428236 0.437813 0.449057 0.457725 0.464906 0.471066 0.485408 0.495736 0.515802 0.522099 0.528476 0.536604 0.544288 0.547888 0.552603 0.564936 0.580059 0.585224 0.600825 0.607232 0.618251 0.625837 0.648268 0.658973 0.670165 0.672171 0.677390 0.684017 0.704770 0.721939 0.731501 0.761520 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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 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 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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|33 H 1S|2S|34 H 1S|2S 1.13236 0.85934 0.95497 0.88974 1.23351 1.19970 1.01187 0.47180 0.42350 0.22363 1.13254 0.85912 0.97803 0.85364 1.03993 1.04865 1.28488 0.36214 0.22119 0.42864 1.13276 0.85881 0.99234 0.93331 1.08379 1.15565 1.04665 0.28931 0.33213 0.36346 1.13272 0.85890 0.98242 0.94226 0.89832 1.31968 1.08085 0.19212 0.44641 0.40676 1.13276 0.85883 0.99106 0.92880 1.34546 0.88961 1.05044 0.44152 0.19678 0.37724 1.13276 0.85882 0.99163 0.92982 1.14607 1.09593 1.04306 0.33328 0.30519 0.36975 1.15914 0.83102 0.81938 0.77523 0.94969 1.02396 1.13720 0.06882 0.19895 0.45010 1.15965 0.83049 0.89083 0.65433 0.93956 0.99712 0.97390 0.05693 0.16466 0.30816 1.15965 0.83048 0.89317 0.64478 0.99811 0.94719 0.96721 0.16962 0.06261 0.31163 1.17441 0.81388 0.73363 0.53470 0.82730 0.84768 0.87464 -0.00563 -0.05156 -0.04079 1.17432 0.81411 0.72524 0.67951 0.85135 0.90106 0.90063 0.13283 0.23611 0.12751 1.17429 0.81418 0.72202 0.66933 0.89693 0.91279 0.85182 0.14608 0.18836 0.11732 1.17431 0.81423 0.72606 0.61890 0.92592 0.88383 0.84594 0.26143 0.09975 0.08277 1.17431 0.81425 0.72437 0.62759 0.87224 0.86266 0.91903 0.12575 0.09828 0.21955 1.17468 0.81377 0.80841 0.26418 0.72272 0.83909 0.86128 0.18477 0.11213 0.13367 1.17440 0.81397 0.77095 0.31858 0.86110 0.93760 0.77177 -0.05137 -0.08606 0.15865 1.17427 0.81391 0.75207 0.40217 0.93281 0.77148 0.89704 -0.13786 -0.07116 0.23507 1.17429 0.81408 0.75052 0.52571 0.93954 0.90134 0.80400 0.04335 0.03526 0.25559 1.17436 0.81394 0.75583 0.61629 0.93889 0.95585 0.72569 0.17882 0.16336 0.18470 1.17440 0.81395 0.75591 0.60148 0.92071 0.96396 0.72294 0.14553 0.14972 0.20487 1.17432 0.81400 0.76187 0.36267 0.79062 0.93819 0.86877 -0.08797 -0.29852 0.22490 0.51227 0.23334 0.51224 0.24933 0.51007 0.22963 0.51396 0.24732 0.51323 0.26203 0.51369 0.24414 0.51418 0.25956 0.51428 0.25578 0.46665 0.17606 0.51464 0.20865 0.46993 0.13756 0.49616 0.16663 0.50517 0.20026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.400418 -0.208763 -0.188213 -0.260431 -0.212493 -0.206321 -0.413498 0.024375 0.015536 0.291740 -0.542662 -0.493130 -0.433145 -0.438024 0.085300 0.330412 0.230206 -0.243671 -0.507723 -0.453472 0.451145 0.254395 0.238432 0.260296 0.238723 0.224748 0.242169 0.226262 0.229942 0.357285 0.276709 0.392515 0.337208 0.294567 0.00000 -3.01337409e+00 -7.45075924e-01 3.58571155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6592 -1.8938 0.9114 7.9424 -141.8448 -143.1190 -112.7047 -0.6269 5.9218 1.9991 -9.2886 -10.5629 19.8515 -0.6269 5.9218 1.9991 -179.3486 -37.9703 55.7015 5.9129 51.1038 18.2936 5.9938 -3.3824 4.2354 -10.8369 -6651.9193 -2192.7068 -644.9555 44.5351 325.8000 -145.6522 176.7800 116.2565 65.7804 -1467.3290 -1100.3251 -464.9381 58.9632 112.9790 -27.1290 0 -1079.2319215 4.962E-9 7.217E-5 -6.9058469,-7.8532254,14.7590723,-0.466054,4.4026981,1.4862845 C01 [X(C12H13N3O6)] -3.0133741 -0.7450759 0.3585712 @ 0.000051107 0.000153891 0.000105641 0.000043336 0.000254890 -0.000036632 -0.000068893 -0.000056160 0.000016507 -0.000061376 0.000006037 -0.000028074 -0.000035796 0.000028256 0.000033393 -0.000042878 -0.000014668 0.000025994 -0.000030888 0.000008628 -0.000000158 0.000109739 0.000099276 -0.000085838 0.000170885 -0.000049719 -0.000088086 0.000114467 0.000044442 -0.000164927 -0.000026451 -0.000017127 0.000044162 0.000036408 0.000084284 0.000064224 0.000006093 0.000062115 0.000012963 -0.000037764 -0.000092447 0.000047572 -0.000108148 -0.000418140 -0.000012417 -0.000033058 0.000054578 0.000029691 0.000046468 -0.000116007 0.000019697 -0.000009939 0.000011752 -0.000015327 0.000034940 0.000004678 0.000020629 0.000079685 -0.000032145 0.000001070 -0.000182670 0.000024216 0.000029283 -0.000001790 -0.000015624 0.000015567 -0.000037602 0.000014980 -0.000004933 -0.000007351 -0.000029441 0.000004667 0.000024315 -0.000014923 0.000017639 -0.000019579 0.000011217 -0.000017451 -0.000001564 -0.000010740 0.000004821 0.000010786 0.000008648 0.000001530 0.000015823 0.000013319 -0.000005253 0.000016244 -0.000034665 0.000028030 -0.000028304 0.000000005 -0.000031507 -0.000008707 0.000020086 -0.000015216 -0.000005265 -0.000004292 -0.000020787 -0.000012273 0.000000800 0.000003528 282.14489999999984 AuxInfo=1/0/N:13,14,20,18,11,12,19,21,16,17,15,10,7,9,8,1,2,5,6,3,4/E:(1,2)(5,6)(18,19)(20,21)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s10;s11;s12s13;s1s2s10;s7;s8s16;s16;s17;s18;s9s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000262566 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.14489999999984 0 1 AuxInfo=1/0/N:13,14,20,18,11,12,19,21,16,17,15,10,7,9,8,1,2,5,6,3,4/E:(1,2)(5,6)(18,19)(20,21)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s10;s11;s12s13;s1s2s10;s7;s8s16;s16;s17;s18;s9s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17026.inp" -scrdir="/scratch/" chk=000262566-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 000262566 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000548 0.000150 0.085758 0.026444 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.769667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.1593906317 236 556 236 77 77 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.14489999999984 AuxInfo=1/0/N:13,14,20,18,11,12,19,21,16,17,15,10,7,9,8,1,2,5,6,3,4/E:(1,2)(5,6)(18,19)(20,21)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s10;s11;s12s13;s1s2s10;s7;s8s16;s16;s17;s18;s9s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319636 0.000000 6.010603 7.623021 0.000000 4.571609 6.114665 2.274904 0.000000 7.095317 7.468802 6.262529 7.177616 0.000000 7.502264 8.430693 4.782719 6.311629 2.286063 0.000000 2.735917 3.629776 4.237297 2.616362 6.393545 6.413953 0.000000 4.865379 6.389305 1.287309 1.314615 6.060733 5.026693 2.952511 0.000000 6.655121 7.349013 5.010300 6.104983 1.295209 1.292600 5.694606 4.918005 0.000000 2.433378 2.488234 5.710057 3.942195 7.164702 7.554553 1.476697 4.423530 6.676781 0.000000 3.134522 3.338908 6.279437 4.158618 8.666121 8.865259 2.461010 5.029207 8.087731 1.572789 0.000000 3.806216 2.930385 6.524921 4.925571 7.233808 7.872712 2.538933 5.281024 6.904188 1.574236 2.484694 0.000000 4.570417 4.394786 6.636849 4.547253 9.158751 9.319492 3.147289 5.444033 8.571985 2.456239 1.545523 2.464368 0.000000 4.826493 3.956203 7.266025 5.422102 8.681634 9.175581 3.481777 6.047276 8.286150 2.511164 2.413557 1.558862 1.548333 0.000000 1.393830 1.249655 6.463175 4.891517 7.107538 7.753629 2.498071 5.221306 6.781734 1.544174 2.523001 2.589473 3.754404 3.664625 0.000000 3.228986 4.131761 3.708994 2.869000 5.055792 5.075257 1.366046 2.552518 4.328572 2.537441 3.792389 3.226139 4.384911 4.444166 3.142693 0.000000 4.275671 5.523351 2.376592 2.391648 4.792778 4.181875 2.463581 1.463856 3.770418 3.862417 4.887867 4.565287 5.386034 5.635565 4.482805 1.452778 0.000000 3.481613 3.782477 4.834619 4.301985 4.164123 4.806100 2.453044 3.827148 3.773091 3.001442 4.522733 3.275205 5.114339 4.753344 3.164528 1.440799 2.458739 0.000000 5.228314 6.367434 2.722632 3.638745 3.634638 2.771829 3.749844 2.440987 2.478692 5.036722 6.208544 5.567615 6.687060 6.761275 5.465947 2.499831 1.410488 2.833649 0.000000 4.584982 4.918123 5.007059 5.087659 2.773666 3.660297 3.724370 4.286160 2.499814 4.392176 5.906049 4.552633 6.451636 6.028311 4.431437 2.475793 2.823921 1.390854 2.456652 0.000000 5.347862 6.107457 4.121918 4.812400 2.368138 2.374265 4.223459 3.733598 1.471174 5.237394 6.623783 5.552343 7.130406 6.917906 5.435595 2.857426 2.424872 2.432607 1.399287 1.422246 0.000000 3.120753 4.000660 5.804962 3.600992 8.893017 8.850192 2.561205 4.622682 8.193126 2.230062 1.103952 3.439161 2.248478 3.423521 3.001632 3.896470 4.749502 4.867708 6.125284 6.198212 6.728040 0.000000 3.234545 3.030459 7.289593 5.181627 9.308755 9.679418 3.373078 6.035999 8.830479 2.196954 1.105589 2.931019 2.177784 2.749284 2.550178 4.630998 5.816370 5.157542 7.090139 6.541334 7.388000 1.784090 0.000000 3.934578 2.425281 7.354575 5.863801 7.230482 8.171406 3.331399 6.116817 7.090444 2.215835 3.194825 1.102741 3.348969 2.216985 2.576710 3.817305 5.229689 3.467025 6.081814 4.638244 5.829263 4.194090 3.315113 0.000000 4.350786 3.721954 6.013031 4.696371 6.516805 7.100794 2.535019 4.846499 6.162935 2.199815 3.273331 1.103163 3.057785 2.205640 3.289535 2.839556 4.037238 2.825466 4.905882 3.953186 4.861193 4.071759 3.917168 1.786423 0.000000 4.960605 5.110247 5.870961 3.846419 8.896922 8.830583 2.981461 4.759050 8.198888 2.826880 2.194940 2.882548 1.106461 2.199352 4.301229 4.116957 4.878303 5.038823 6.182039 6.291604 6.776719 2.534447 3.093373 3.926364 3.100271 0.000000 5.339715 5.110845 7.480279 5.316530 10.262046 10.393437 4.178410 6.332089 9.667156 3.441721 2.211488 3.438152 1.103484 2.224939 4.573823 5.455196 6.406661 6.205675 7.735025 7.550673 8.222344 2.716598 2.471257 4.191968 4.088304 1.785226 0.000000 5.118764 3.869801 8.272497 6.369682 9.397236 10.053936 4.310967 7.028963 9.097966 3.088982 2.814925 2.198707 2.183582 1.105900 3.878392 5.296183 6.573111 5.460128 7.684217 6.739616 7.746424 3.879605 2.702286 2.376769 3.043233 3.089157 2.455524 0.000000 5.800439 4.910818 7.511302 5.814507 8.857177 9.324603 4.114667 6.369762 8.470990 3.405582 3.395909 2.221903 2.221640 1.103329 4.640990 4.912907 5.978530 5.188876 7.019965 6.345118 7.168681 4.313334 3.820917 2.836144 2.397650 2.478048 2.733334 1.781662 0.000000 3.216126 4.436631 3.755037 1.772174 7.032498 6.739744 1.035440 2.498469 6.191257 2.179682 2.531008 3.292995 3.139687 3.883493 3.238626 2.024261 2.573222 3.347129 3.977287 4.499009 4.741215 2.237869 3.548908 4.198424 3.303853 2.751532 4.046414 4.751213 4.470819 0.000000 3.259493 2.921792 5.823341 4.997686 4.802945 5.764037 2.703451 4.731429 4.640904 2.664891 4.236280 2.701447 4.846727 4.257296 2.593068 2.192925 3.456590 1.092301 3.925800 2.142624 3.417688 4.780183 4.684599 2.598199 2.479453 4.993795 5.901119 4.795050 4.769858 3.721692 0.000000 0.995886 2.405619 6.788172 5.484424 7.351013 7.911509 3.703853 5.704449 7.029877 3.304489 3.957924 4.540209 5.418058 5.580492 1.967486 4.050066 5.052293 4.067644 5.856362 5.016786 5.833193 3.965063 3.843888 4.468164 5.126788 5.894017 6.125104 5.734918 6.580768 4.202918 3.748374 0.000000 6.122826 7.413010 2.356300 3.937873 3.987906 2.454499 4.632466 2.627343 2.703707 5.997891 7.058497 6.566393 7.495385 7.677121 6.467418 3.486061 2.172282 3.926610 1.092963 3.450558 2.172634 6.866477 7.981018 7.135622 5.879913 6.890026 8.506553 8.638757 7.887480 4.679329 5.018744 6.739854 0.000000 5.156996 5.133835 6.064323 6.167737 2.425926 3.979377 4.620418 5.378139 2.695574 5.053632 6.615548 5.026917 7.152932 6.540918 4.901441 3.472343 3.916688 2.170737 3.433965 1.093202 2.173131 7.011146 7.138047 4.885497 4.460179 7.091836 8.241250 7.142996 6.831831 5.473791 2.485899 5.436101 4.337145 0.000000 C12H13N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.14489999999984 AuxInfo=1/0/N:13,14,20,18,11,12,19,21,16,17,15,10,7,9,8,1,2,5,6,3,4/E:(1,2)(5,6)(18,19)(20,21)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s10;s11;s12s13;s1s2s10;s7;s8s16;s16;s17;s18;s9s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4786324 0.1902224 0.1585936 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= 11628 NPrTT= 60511 LenC2= 10160 LenP2D= 32886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.02D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1078.56664307484 -1078.66983385747 -0.103190782629 -1073.04176501433 5.628068843138 -1078.69612926954 -5.654364255211 -1078.91614404315 -0.220014773608 -1079.03619579128 -0.120051748134 -1078.97146993728 0.064725854000 -1079.21484894142 -0.243379004139 -1079.22698001452 -0.012131073104 -1079.23127296789 -0.004292953370 -1079.23164549862 -0.000372530725 -1079.23173163564 -0.000086137027 -1079.23176054908 -0.000028913433 -1079.23176706276 -0.000006513679 -1079.23185002745 -0.000082964690 -1079.23181099462 0.000039032827 -1079.23185138485 -0.000040390227 -1079.23185409528 -0.000002710435 -1079.23185441486 -0.000000319576 -1079.23185446154 -0.000000046684 -1079.23185448946 -0.000000027918 -1079.23185450147 -0.000000012012 -1079.23185450231 -0.000000000835 -1079.23185450244 -0.000000000136 -1079.23185450244 0.000000000001 -1079.23185450 25 1.074533436554e+03 -5.940121932736e+03 2.078197251048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728648. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.04D+03 2.57D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 9.38D+02 7.50D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.81D+00 1.40D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.94D-03 4.17D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.41D-07 5.44D-05. 19 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.20D-11 1.28D-06. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.67D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.726 -9.115 202.993 0.340 10.255 109.361 604.937 0.293 532.594 -9.557 49.961 172.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3042.700S Wed Mar 7 11:23:25 2018 -18.84343 -18.81519 -18.81391 -18.80178 -18.80167 -18.80074 -14.22688 -14.21419 -14.06439 -10.06981 -10.01580 -10.00303 -9.99988 -9.98691 -9.96289 -9.96035 -9.95301 -9.93739 -9.92544 -9.92184 -9.91874 -1.12180 -1.11082 -1.05182 -0.97108 -0.96641 -0.95541 -0.91738 -0.84121 -0.79723 -0.77509 -0.74391 -0.70551 -0.67993 -0.67505 -0.64965 -0.61475 -0.59832 -0.56295 -0.55271 -0.54282 -0.52614 -0.50647 -0.50038 -0.48507 -0.48389 -0.47528 -0.47171 -0.46950 -0.44730 -0.44564 -0.44382 -0.43351 -0.42551 -0.42360 -0.40843 -0.39952 -0.39101 -0.37987 -0.36548 -0.35825 -0.34277 -0.33865 -0.33216 -0.32596 -0.31917 -0.31095 -0.30522 -0.28589 -0.28088 -0.27606 -0.26883 -0.26789 -0.26028 -0.25481 -0.24084 -0.22872 -0.15321 -0.13907 -0.08924 -0.07061 -0.04983 0.00600 0.02814 0.04796 0.05909 0.06117 0.06496 0.06929 0.07170 0.08231 0.09836 0.10520 0.11291 0.11991 0.12397 0.13420 0.13774 0.14072 0.14477 0.15030 0.15443 0.16831 0.17361 0.17860 0.18389 0.18989 0.19561 0.20474 0.21041 0.22621 0.23103 0.23905 0.24232 0.24459 0.25750 0.26459 0.27438 0.27582 0.28404 0.28946 0.30044 0.30249 0.30900 0.31272 0.32906 0.33560 0.34051 0.34931 0.35787 0.35989 0.36274 0.36916 0.37812 0.38364 0.39231 0.40106 0.41808 0.42457 0.42822 0.43779 0.44905 0.45773 0.46490 0.47111 0.48540 0.49574 0.51577 0.52210 0.52849 0.53662 0.54429 0.54789 0.55263 0.56493 0.58006 0.58523 0.60083 0.60716 0.61824 0.62582 0.64826 0.65897 0.67016 0.67215 0.67738 0.68399 0.70475 0.72196 0.73150 0.76151 0.78077 0.79112 0.80382 0.81343 0.82062 0.83081 0.86417 0.88432 0.89673 0.90750 0.91201 0.91713 0.93533 0.94534 0.97683 0.98849 1.01319 1.02186 1.03613 1.05830 1.06682 1.08463 1.09062 1.11307 1.14996 1.15731 1.17640 1.18833 1.22374 1.24935 1.27382 1.32671 1.34205 1.38632 1.39755 1.41120 1.46309 1.52728 1.56600 1.59671 1.63890 1.71912 1.73709 1.77253 22.22502 22.39469 22.49271 22.52338 22.54581 22.58799 22.60703 22.62136 22.63159 22.65625 22.68043 22.73588 31.32478 31.35200 31.52950 41.43933 41.44631 41.44792 41.52035 41.53699 41.56457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.400392 -0.208788 -0.188225 -0.260443 -0.212504 -0.206318 -0.413451 0.024409 0.015561 0.291870 -0.542745 -0.492998 -0.433057 -0.438037 0.085199 0.330291 0.230234 -0.243552 -0.507622 -0.453306 0.450976 0.254410 0.238424 0.260247 0.238651 0.224734 0.242153 0.226244 0.229945 0.357301 0.276620 0.392525 0.337162 0.294481 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 O O O N N N C C C C C C C C C C C C -0.007868 -0.208788 -0.188225 -0.260443 -0.212504 -0.206318 -0.056150 0.024409 0.015561 0.291870 -0.049911 0.005900 0.033831 0.018152 0.085199 0.330291 0.230234 0.033068 -0.170460 -0.158825 0.450976 0.00000 -3.06260067e+00 -6.20097125e-01 -5.31769710e-03 2.71725545e+02 -9.11544992e+00 2.02993056e+02 3.40349673e-01 1.02550874e+01 1.09361139e+02 -6.5498 -0.0007 -0.0005 -0.0004 3.2134 7.2776 28.9437 34.3843 38.3986 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8370 34.3201 38.3759 54.1359 59.0263 78.5414 85.8223 117.1278 157.0396 169.2132 172.3929 196.8466 235.5665 260.8664 298.3886 313.0112 330.6567 369.2950 375.2991 406.1791 434.6320 458.9585 498.7335 520.5061 529.5114 566.5103 594.5483 605.6513 625.5291 653.6236 663.3944 668.2837 705.8729 705.9974 724.5985 734.0214 755.3794 779.8457 805.3770 824.4673 832.9448 861.5132 876.8120 906.0351 911.5821 947.5989 967.7363 983.8488 996.3739 1027.7952 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