Gaussian 09 GINC-KIMIK2020 CBGUSER 000278731 EM64L-G09RevD.01 23-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 308.1589999999998 0 1 AuxInfo=1/0/N:22,18,21,17,20,19,11,16,12,15,10,13,14,23,9,8,1,2,5,6,7,3,4/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:29O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s3s4;s6s7;;s10;s10;s11;s1s12s13;s8s10;s13;s12;s11;s9s17;s15s19;s16;s18s21;s2s5s16;s17;s18;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19128.inp" -scrdir="/scratch/" chk=000278731.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 000278731 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 20 21 21 22 14 23 29 8 8 23 9 9 15 19 11 12 15 13 18 14 17 14 16 20 21 23 19 24 22 25 20 26 22 27 28 1.1978 1.3704 0.9999 1.2162 1.2174 1.2045 1.2163 1.2168 1.4823 1.4841 1.4806 1.4344 1.3954 1.4332 1.3847 1.5062 1.3766 1.51 1.3792 1.4172 1.416 1.4942 1.4176 1.1006 1.4128 1.0965 1.3913 1.1062 1.3881 1.0932 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 3 3 4 6 6 7 11 11 12 10 10 13 10 10 14 11 11 14 1 1 12 8 8 10 13 13 21 12 12 19 11 11 22 9 9 17 15 15 19 16 16 22 18 18 21 2 2 5 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 4 15 15 7 19 19 12 15 15 13 18 18 14 17 17 14 16 16 12 13 13 10 20 20 21 23 23 19 24 24 22 25 25 17 20 20 19 26 26 22 27 27 21 28 28 5 16 16 112.5315 125.3094 116.5386 118.142 125.9746 116.9963 117.0289 108.0479 133.8054 118.1326 108.4037 131.8354 119.7602 109.8871 123.0166 127.0949 109.6141 120.9578 129.4275 127.2833 128.675 104.0407 124.379 115.8259 119.795 119.0404 122.0718 118.8766 117.4141 122.0367 120.5487 118.9453 122.0311 119.0213 119.0555 119.5566 121.3878 120.2411 119.6385 120.1201 120.0126 119.5049 120.4825 121.2835 118.8053 119.9109 121.4181 109.6209 128.9259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 3 3 4 4 6 6 7 7 12 12 15 15 11 11 15 15 11 11 12 12 10 10 18 18 10 10 13 13 10 10 17 17 10 10 14 14 11 11 16 16 11 11 14 14 8 8 10 10 13 13 23 23 13 13 21 21 12 12 24 24 11 11 25 25 9 9 17 17 16 16 27 27 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 15 15 15 15 19 19 19 19 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 18 18 18 18 14 14 14 14 17 17 17 17 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 19 19 19 19 22 22 22 22 20 20 20 20 22 22 22 22 5 16 10 20 10 20 17 20 17 20 13 18 13 18 14 17 14 17 8 20 8 20 14 16 14 16 22 25 22 25 1 13 1 13 19 24 19 24 1 12 1 12 21 23 21 23 19 26 19 26 22 27 22 27 2 5 2 5 9 20 9 20 21 28 21 28 15 26 15 26 18 28 18 28 4.5052 -177.4685 -150.0598 29.9408 31.0232 -148.9762 0.9937 -178.8863 -178.9007 1.2192 0.6416 -179.0604 179.1982 -0.5038 -0.8549 178.744 -179.6737 -0.0748 2.5543 -177.4463 -179.0019 0.9974 -0.1816 -179.9038 179.5627 -0.1596 179.7046 -0.8549 0.0303 179.4708 -179.6207 0.723 0.8009 -178.8554 -0.4968 179.7333 179.0303 -0.7395 -179.9681 -0.3184 -0.2765 179.3733 0.126 178.892 -179.5353 -0.7693 178.6473 -1.5309 -1.3521 178.4697 0.0341 -179.9889 -178.7718 1.2053 84.5591 -97.6061 -96.673 81.1619 -179.7331 0.1447 0.0403 179.9181 0.1301 179.9159 -179.3274 0.4583 -179.3512 0.8279 0.7716 -179.0493 -0.1643 -179.9477 179.8588 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 11325 NPrTT= 60532 LenC2= 9587 LenP2D= 31476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.74D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00320 0.00579 0.01072 0.01390 0.01542 0.01587 0.01645 0.01681 0.01729 0.01794 0.01863 0.01995 0.02004 0.02026 0.02056 0.02091 0.02136 0.02143 0.02168 0.02206 0.02680 0.04241 0.05805 0.08870 0.09080 0.15380 0.15586 0.15939 0.15977 0.16007 0.16018 0.20252 0.22036 0.22740 0.23423 0.23637 0.24636 0.24699 0.24917 0.24957 0.24975 0.24998 0.25000 0.25060 0.25263 0.25528 0.26445 0.27557 0.29377 0.31843 0.32471 0.32622 0.33271 0.33625 0.33955 0.34043 0.34407 0.34441 0.34493 0.36202 0.37769 0.40088 0.41265 0.42370 0.42877 0.43923 0.45866 0.46250 0.47432 0.47800 0.48690 0.49824 0.50596 0.68138 0.82107 0.96772 0.97001 0.97316 1.01682 1.04669 RFO step: Lambda=-2.08266803D-07. 1 2 3 0.00132426 0.00000203 0.00000000 0.00000185 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.37450 2.62457 1.88133 2.43402 2.43632 2.36515 2.43630 2.43596 2.81278 2.80952 2.83155 2.70929 2.68355 2.71368 2.66613 2.84448 2.63521 2.83723 2.66326 2.67741 2.68425 2.83596 2.67139 2.06633 2.67823 2.05880 2.64994 2.06578 2.66455 2.06823 2.06845 1.92126 2.16411 2.05391 2.06484 2.17747 2.04833 2.05738 1.87715 2.38096 2.02444 1.89262 2.30322 2.08673 1.91485 2.17059 2.19737 1.90435 2.11659 2.25947 2.18888 2.25872 1.83312 2.16588 2.00025 2.11703 2.06815 2.16742 2.04761 2.04204 2.12206 2.11906 2.07518 2.11407 2.09391 2.08461 2.07329 2.12529 2.08684 2.09578 2.10057 2.09906 2.07669 2.10735 2.11845 2.07954 2.08508 2.15577 1.95186 2.17335 0.12962 -3.08042 -2.72852 0.42156 0.43958 -2.69353 0.00627 -3.13141 -3.13622 0.00929 0.04533 -3.05744 -3.13787 0.04254 -0.00341 3.11037 -3.11309 0.00069 0.06476 -3.08586 -3.12097 0.01160 -0.06943 -3.13819 3.03898 -0.02978 3.07527 -0.07316 -0.02399 3.11077 3.03473 -0.03724 -0.07852 3.13269 -0.00432 -3.13760 3.10495 -0.02834 -3.00257 0.06557 0.05837 3.12651 0.06868 -3.07259 -2.98374 0.15817 3.11332 -0.02817 -0.02005 3.12165 -0.05443 3.10098 3.08686 -0.04091 0.83050 -2.38036 -2.31077 0.76155 3.14133 -0.00430 -0.00855 3.12900 0.03811 -3.11957 -3.09673 0.02877 -3.12935 0.01213 0.01625 -3.12545 0.00150 -3.12396 3.12902 0.00357 -0.00007 -0.00005 -0.00005 -0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00012 -0.00006 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00008 0.00004 -0.00002 -0.00001 0.00003 0.00007 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00004 0.00006 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00008 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 -0.00007 -0.00005 -0.00001 -0.00009 -0.00007 0.00007 0.00012 -0.00004 -0.00003 -0.00009 -0.00001 -0.00004 0.00005 0.00002 0.00010 0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00011 -0.00005 -0.00006 0.00005 -0.00001 -0.00004 0.00004 -0.00013 0.00009 0.00002 -0.00010 0.00008 -0.00002 -0.00009 0.00011 -0.00002 -0.00005 0.00009 0.00001 0.00000 -0.00001 -0.00009 0.00007 0.00002 -0.00001 0.00008 -0.00007 0.00002 0.00002 -0.00004 -0.00002 0.00007 -0.00004 -0.00001 -0.00002 0.00003 -0.00007 0.00011 -0.00005 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00005 -0.00049 0.00003 0.00166 0.00161 0.00159 0.00154 -0.00014 -0.00011 0.00020 0.00024 -0.00011 -0.00018 -0.00024 -0.00032 0.00005 0.00001 0.00016 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0.00003 0.00006 0.00007 0.00006 0.00002 0.00001 -0.00001 0.00025 0.00028 -0.00016 -0.00012 0.00004 0.00002 -0.00006 0.00012 -0.00045 0.00031 0.00004 -0.00019 0.00017 -0.00003 -0.00028 0.00030 -0.00014 -0.00018 0.00032 -0.00010 0.00008 -0.00001 0.00000 0.00017 -0.00017 0.00000 0.00017 -0.00016 0.00022 0.00002 -0.00024 -0.00003 0.00014 -0.00011 0.00010 0.00012 -0.00022 0.00014 0.00015 -0.00029 0.00011 -0.00007 -0.00004 -0.00009 0.00009 0.00000 0.00014 -0.00005 -0.00011 0.00059 0.00030 0.00384 0.00353 0.00375 0.00344 -0.00054 -0.00044 0.00030 0.00040 -0.00009 -0.00053 -0.00059 -0.00103 0.00029 -0.00003 0.00069 0.00037 0.00006 0.00040 -0.00047 -0.00014 -0.00012 -0.00020 0.00024 0.00016 0.00007 0.00013 -0.00040 -0.00034 -0.00069 -0.00036 -0.00035 -0.00002 -0.00024 -0.00010 -0.00061 -0.00048 0.00064 0.00029 0.00070 0.00034 0.00023 0.00037 0.00017 0.00031 0.00010 0.00009 -0.00021 -0.00022 -0.00040 -0.00032 -0.00053 -0.00045 -0.00221 -0.00249 -0.00208 -0.00236 -0.00003 -0.00014 -0.00016 -0.00027 0.00024 0.00019 0.00018 0.00013 0.00025 0.00026 0.00036 0.00036 0.00017 0.00022 0.00009 0.00014 2.37438 2.62448 1.88125 2.43393 2.43630 2.36521 2.43617 2.43591 2.81234 2.80933 2.83142 2.70920 2.68345 2.71375 2.66609 2.84450 2.63514 2.83757 2.66337 2.67732 2.68425 2.83597 2.67154 2.06637 2.67826 2.05886 2.65001 2.06584 2.66458 2.06824 2.06844 1.92151 2.16439 2.05375 2.06472 2.17751 2.04836 2.05732 1.87728 2.38051 2.02475 1.89266 2.30302 2.08690 1.91482 2.17031 2.19767 1.90422 2.11641 2.25979 2.18878 2.25880 1.83311 2.16588 2.00042 2.11686 2.06815 2.16759 2.04745 2.04226 2.12208 2.11882 2.07515 2.11421 2.09380 2.08471 2.07340 2.12507 2.08698 2.09593 2.10028 2.09917 2.07662 2.10732 2.11836 2.07963 2.08509 2.15591 1.95181 2.17324 0.13021 -3.08012 -2.72468 0.42508 0.44333 -2.69009 0.00572 -3.13184 -3.13593 0.00969 0.04524 -3.05797 -3.13847 0.04151 -0.00312 3.11034 -3.11240 0.00106 0.06483 -3.08546 -3.12144 0.01146 -0.06956 -3.13839 3.03922 -0.02962 3.07534 -0.07303 -0.02438 3.11043 3.03404 -0.03760 -0.07887 3.13267 -0.00455 -3.13770 3.10433 -0.02881 -3.00193 0.06585 0.05907 3.12685 0.06891 -3.07222 -2.98357 0.15848 3.11341 -0.02808 -0.02026 3.12143 -0.05483 3.10066 3.08633 -0.04136 0.82830 -2.38285 -2.31285 0.75920 3.14131 -0.00444 -0.00871 3.12873 0.03835 -3.11939 -3.09655 0.02890 -3.12911 0.01239 0.01661 -3.12508 0.00166 -3.12374 3.12911 0.00371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000026 0.009524 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.277434e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 20 21 21 22 14 23 29 8 8 23 9 9 15 19 11 12 15 13 18 14 17 14 16 20 21 23 19 24 22 25 20 26 22 27 28 1.2565 1.3889 0.9956 1.288 1.2892 1.2516 1.2892 1.2891 1.4885 1.4867 1.4984 1.4337 1.4201 1.436 1.4109 1.5052 1.3945 1.5014 1.4093 1.4168 1.4204 1.5007 1.4136 1.0935 1.4173 1.0895 1.4023 1.0932 1.41 1.0945 1.0946 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 3 3 4 6 6 7 11 11 12 10 10 13 10 10 14 11 11 14 1 1 12 8 8 10 13 13 21 12 12 19 11 11 22 9 9 17 15 15 19 16 16 22 18 18 21 2 2 5 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 4 15 15 7 19 19 12 15 15 13 18 18 14 17 17 14 16 16 12 13 13 10 20 20 21 23 23 19 24 24 22 25 25 17 20 20 19 26 26 22 27 27 21 28 28 5 16 16 110.0803 123.9941 117.6805 118.3065 124.76 117.3608 117.8791 107.553 136.419 115.9917 108.4394 131.9646 119.561 109.7129 124.3656 125.9002 109.1114 121.2717 129.4579 125.4134 129.4152 105.0299 124.0959 114.6057 121.2966 118.4963 124.1841 117.3196 117.0001 121.5851 121.4131 118.8993 121.1273 119.9723 119.4392 118.7905 121.7699 119.5673 120.0791 120.3536 120.267 118.9856 120.7425 121.3782 119.149 119.4664 123.5166 111.8336 124.5237 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 29 29 3 3 4 4 6 6 7 7 12 12 15 15 11 11 15 15 11 11 12 12 10 10 18 18 10 10 13 13 10 10 17 17 10 10 14 14 11 11 16 16 11 11 14 14 8 8 10 10 13 13 23 23 13 13 21 21 12 12 24 24 11 11 25 25 9 9 17 17 16 16 27 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 23 23 15 15 15 15 19 19 19 19 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 18 18 18 18 14 14 14 14 17 17 17 17 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 19 19 19 19 22 22 22 22 20 20 20 20 22 22 22 5 16 10 20 10 20 17 20 17 20 13 18 13 18 14 17 14 17 8 20 8 20 14 16 14 16 22 25 22 25 1 13 1 13 19 24 19 24 1 12 1 12 21 23 21 23 19 26 19 26 22 27 22 27 2 5 2 5 9 20 9 20 21 28 21 28 15 26 15 26 18 28 18 7.4269 -176.4951 -156.3328 24.1533 25.186 -154.3279 0.359 -179.4164 -179.6924 0.5321 2.5972 -175.1787 -179.7868 2.4373 -0.1952 178.2112 -178.3669 0.0394 3.7107 -176.8066 -178.8182 0.6646 -3.9782 -179.8051 174.1206 -1.7062 176.1998 -4.1917 -1.3744 178.2341 173.877 -2.1339 -4.4991 179.49 -0.2474 -179.7714 177.9005 -1.6235 -172.0348 3.7567 3.3446 179.136 3.935 -176.0466 -170.9556 9.0628 178.3799 -1.6139 -1.149 178.8572 -3.1187 177.6732 176.8642 -2.344 47.5844 -136.3845 -132.3974 43.6337 179.9852 -0.2463 -0.4899 179.2786 2.1835 -178.7384 -177.4296 1.6485 -179.2987 0.6951 0.9313 -179.0749 0.0858 -178.9894 179.2799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.1589999999998 AuxInfo=1/0/N:22,18,21,17,20,19,11,16,12,15,10,13,14,23,9,8,1,2,5,6,7,3,4/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:29O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s3s4;s6s7;;s10;s10;s11;s1s12s13;s8s10;s13;s12;s11;s9s17;s15s19;s16;s18s21;s2s5s16;s17;s18;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.330710 0.000000 7.048237 8.754290 0.000000 6.351905 7.300775 2.161701 0.000000 3.560988 2.247206 8.913016 7.737639 0.000000 5.349545 8.499551 6.180373 6.980822 8.784449 0.000000 6.630225 9.536386 4.816910 6.085880 9.847544 2.167681 0.000000 6.106308 7.605007 1.216250 1.217401 7.895695 6.007341 4.995810 0.000000 5.492265 8.493540 5.024115 5.963425 8.795097 1.216289 1.216831 4.937960 0.000000 3.563160 5.368463 3.549442 2.906973 5.658608 4.972714 4.962749 2.545617 4.295521 0.000000 3.567559 4.440721 4.371059 3.105951 4.681994 6.334532 6.442876 3.261334 5.744550 1.480579 0.000000 2.426806 4.957776 4.695733 4.303763 5.252021 4.102371 4.694462 3.827811 3.745932 1.434437 2.359169 0.000000 2.444482 3.156663 5.700814 4.517865 3.381487 6.448650 7.011299 4.616745 6.116589 2.363451 1.433165 2.377502 0.000000 1.197827 3.553412 5.930778 5.164862 3.819360 5.205750 6.115882 4.951582 5.080213 2.407553 2.405619 1.506242 1.510013 0.000000 4.803787 6.734317 2.299453 2.319812 7.032411 4.740982 4.142930 1.482295 3.791581 1.395384 2.645637 2.427398 3.742442 3.713627 0.000000 3.137191 2.342184 6.801256 5.396520 2.438285 7.758780 8.389588 5.700533 7.480768 3.675352 2.447412 3.735456 1.379223 2.613002 5.013237 0.000000 3.065570 6.025484 4.945521 5.050218 6.321876 2.729196 3.581215 4.322387 2.501146 2.470727 3.681000 1.376590 3.724697 2.581656 2.843483 5.053839 0.000000 4.819503 4.969797 4.456348 2.803965 5.155248 7.585802 7.450042 3.382741 6.888388 2.616136 1.384653 3.721865 2.437470 3.713556 3.370135 2.830016 5.002515 0.000000 4.460502 7.274967 4.094009 4.697696 7.578967 2.306665 2.307505 3.750914 1.484101 2.811458 4.263528 2.387809 4.713159 3.831565 2.435231 6.089428 1.417618 5.408889 0.000000 5.163580 7.581864 2.718775 3.503775 7.885810 3.560061 2.726415 2.456838 2.485021 2.433295 3.878453 2.776264 4.728589 4.270456 1.417224 6.081148 2.449453 4.758806 1.391293 0.000000 4.528974 3.245862 6.847420 5.212945 3.266761 8.825331 9.195032 5.761358 8.402834 4.261837 2.803819 4.725711 2.408997 3.864569 5.428695 1.415976 6.096881 2.441173 6.949031 6.680414 0.000000 5.194869 4.463923 5.817849 4.085107 4.555868 8.741309 8.779439 4.773528 8.140664 3.848582 2.409709 4.709980 2.779792 4.273962 4.756074 2.428577 6.065863 1.412774 6.657034 6.121839 1.388080 0.000000 3.077656 1.370414 8.176502 6.851607 1.204544 8.285115 9.234178 7.089521 8.212721 4.867140 3.833066 4.553761 2.514632 3.133253 6.254028 1.494190 5.713997 4.323716 6.934788 7.166890 2.506207 3.784263 0.000000 2.916576 6.104194 6.016706 6.135502 6.385764 2.433249 3.925737 5.422361 2.720344 3.475697 4.525771 2.171141 4.270499 2.881472 3.944079 5.490382 1.100642 5.892845 2.192522 3.443782 6.679122 6.835343 5.883203 0.000000 5.738481 6.035227 3.763958 2.005766 6.234922 7.833595 7.387544 2.787853 6.996849 2.958882 2.174877 4.285505 3.448832 4.580197 3.249490 3.926055 5.429314 1.096498 5.560643 4.661953 3.421433 2.168244 5.419440 6.418532 0.000000 6.262534 8.658106 2.424962 3.765290 8.959150 3.903453 2.420291 2.636685 2.699301 3.432442 4.812636 3.882360 5.774586 5.375605 2.186978 7.106327 3.450154 5.524673 2.168895 1.106228 7.608256 6.925137 8.240012 4.353657 5.240163 0.000000 5.276825 3.353183 7.871025 6.183858 3.252866 9.844061 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0.18625 0.51340 0.22565 0.51406 0.23652 0.46688 0.14172 4.1047 2.1799 -1.0595 4.7669 -138.6038 -139.9900 -131.4514 4.2867 -6.1127 5.7052 -1.9221 -3.3083 5.2303 4.2867 -6.1127 5.7052 171.8676 -15.8439 -4.8941 72.1159 41.0644 -46.3777 -32.1824 -7.6051 -9.2534 34.8079 -6962.8283 -2903.6305 -241.2895 -203.9666 -307.3512 33.7085 37.5643 -88.7095 -10.9324 -1583.9755 -1199.7624 -496.3771 109.6094 -79.2554 11.9197 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 0 308.1589999999998 AuxInfo=1/0/N:22,18,21,17,20,19,11,16,12,15,10,13,14,23,9,8,1,2,5,6,7,3,4/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:29O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s3s4;s6s7;;s10;s10;s11;s1s12s13;s8s10;s13;s12;s11;s9s17;s15s19;s16;s18s21;s2s5s16;s17;s18;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896100 0.000000 7.175095 8.732748 0.000000 6.451571 7.297763 2.275534 0.000000 4.101327 2.327032 9.372843 7.897126 0.000000 5.329166 7.986140 6.251633 7.131092 9.366395 0.000000 6.687203 9.169724 4.773010 6.196678 10.427970 2.284473 0.000000 6.165449 7.514669 1.288028 1.289243 8.202740 6.072333 5.003438 0.000000 5.472279 8.024984 5.009839 6.045194 9.322630 1.289233 1.289057 4.927621 0.000000 3.605643 5.132578 3.667670 2.939643 5.988603 5.067204 5.055590 2.569421 4.333183 0.000000 3.614113 4.334440 4.558600 3.157687 4.866239 6.428789 6.552828 3.346665 5.793186 1.498391 0.000000 2.456946 4.580768 4.776723 4.339414 5.694524 4.167380 4.774248 3.829694 3.761910 1.433693 2.365674 0.000000 2.495741 2.980728 5.877676 4.570333 3.629689 6.508786 7.107629 4.690212 6.144280 2.380862 1.436017 2.385797 0.000000 1.256529 3.166526 6.038225 5.202129 4.263944 5.241875 6.189855 4.972830 5.085082 2.403550 2.393350 1.505233 1.501395 0.000000 4.838725 6.520891 2.378178 2.386958 7.393010 4.809052 4.182893 1.488457 3.790164 1.420074 2.710089 2.420033 3.790735 3.718347 0.000000 3.197576 2.394047 7.030931 5.481274 2.438782 7.834593 8.514883 5.821738 7.533831 3.724758 2.479818 3.772305 1.409335 2.632462 5.100492 0.000000 3.054044 5.566011 5.004518 5.119322 6.826044 2.775404 3.656753 4.329609 2.504939 2.501429 3.714411 1.394492 3.743098 2.583018 2.845941 5.095528 0.000000 4.885256 5.048901 4.690016 2.878298 5.168756 7.715918 7.589887 3.518637 6.970924 2.657604 1.410858 3.753366 2.460027 3.723660 3.471468 2.863964 5.063904 0.000000 4.448464 6.854022 4.120580 4.777556 8.063492 2.373677 2.379994 3.750167 1.486734 2.846574 4.309676 2.394347 4.738867 3.829187 2.436096 6.143057 1.413638 5.488603 0.000000 5.184083 7.274039 2.728349 3.580238 8.321404 3.636397 2.766331 2.445211 2.486953 2.472720 3.941741 2.785504 4.775048 4.281011 1.416826 6.162052 2.460125 4.856749 1.402289 0.000000 4.581706 3.545899 7.096722 5.311170 2.993848 8.913639 9.325614 5.904934 8.463324 4.308492 2.833817 4.756452 2.431891 3.874173 5.527232 1.420444 6.140287 2.465324 7.009808 6.770354 0.000000 5.256211 4.717616 6.063949 4.175932 4.378659 8.853735 8.915108 4.919622 8.213587 3.890415 2.435528 4.739791 2.804409 4.283697 4.856932 2.454551 6.118349 1.417260 6.728205 6.216746 1.410020 0.000000 3.196101 1.388862 8.422130 6.937075 1.251584 8.383134 9.390572 7.219654 8.296319 4.943706 3.882738 4.633728 2.571977 3.213325 6.359064 1.500725 5.792717 4.361973 7.017547 7.271491 2.495302 3.802017 0.000000 2.862420 5.550670 6.067195 6.196078 6.908941 2.471482 4.016164 5.422692 2.738272 3.490231 4.533949 2.176587 4.259843 2.864492 3.939380 5.495846 1.093453 5.927821 2.192101 3.453345 6.686052 6.856565 5.929840 0.000000 5.789144 6.103100 4.005506 2.079961 6.239265 7.968666 7.523068 2.935198 7.079589 2.982444 2.183262 4.300956 3.457538 4.575129 3.345690 3.952687 5.482068 1.089470 5.638261 4.758239 3.446254 2.176772 5.449457 6.448131 0.000000 6.267121 8.350060 2.382049 3.842422 9.378051 3.973034 2.432270 2.616564 2.694866 3.459115 4.869374 3.878596 5.811959 5.373193 2.180582 7.180592 3.447602 5.621949 2.170419 1.093166 7.696591 7.021145 8.334613 4.353641 5.344563 0.000000 5.324579 3.806342 8.129032 6.289548 2.751850 9.923267 10.405076 6.950400 9.519703 5.400364 3.928264 5.787746 3.420746 4.784546 6.618963 2.173065 7.157712 3.457642 8.076996 7.863636 1.094461 2.182595 2.666613 7.637100 4.349891 8.789448 0.000000 6.342871 5.632299 6.479869 4.520515 5.071015 9.837189 9.753728 5.422434 9.131923 4.809714 3.424779 5.770979 3.898938 5.375938 5.613663 3.442419 7.132824 2.172085 7.648178 7.011931 2.169027 1.094579 4.663183 7.910148 2.494868 7.726811 2.507959 0.000000 3.409442 0.995559 9.684099 8.289311 2.427574 8.527454 9.876739 8.479577 8.688521 6.055298 5.299984 5.389444 3.915227 3.945800 7.441621 3.264033 6.261052 6.009336 7.600922 8.124615 4.341311 5.597812 1.967114 6.102773 7.073464 9.208222 4.426324 6.466618 0.000000 0.4172771 0.1727851 0.1244435 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= 231 232 232 232 232 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11325 NPrTT= 60532 LenC2= 9556 LenP2D= 31263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.85D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 233 233 233 233 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1170.96245239446 -1169.67430209763 1.288150296838 -1165.79236010908 3.881941988540 -1171.04156528244 -5.249205173360 -1171.40539250336 -0.363827220910 -1171.33826057004 0.067131933319 -1171.52910131928 -0.190840749240 -1171.56274274502 -0.033641425749 -1171.56355063729 -0.000807892262 -1171.56428117622 -0.000730538934 -1171.56440628473 -0.000125108504 -1171.56442721454 -0.000020929812 -1171.56444220536 -0.000014990825 -1171.56444881277 -0.000006607406 -1171.56445167593 -0.000002863158 -1171.56444988360 0.000001792323 -1171.56445007013 -0.000000186523 -1171.56444989695 0.000000173175 -1171.56445019281 -0.000000295855 -1171.56445030291 -0.000000110106 -1171.56445030582 -0.000000002906 -1171.56445030599 -0.000000000177 -1171.56445030603 -0.000000000037 -1171.56445030605 -0.000000000015 -1171.56445030607 -0.000000000025 -1171.56445031 25 1.168251782108e+03 -6.378204802241e+03 2.219897593512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61492050e+00 8.57635753e-01 -4.16845339e-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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.026201822 -0.085949064 -0.000452655 0.001386355 -0.006212306 -0.028736709 -0.082135895 0.036582324 0.042423214 0.068246537 0.051846857 -0.044931923 0.024528888 -0.022548103 0.062081814 0.007183551 -0.099019434 0.000564457 -0.084127453 0.052559900 -0.002599635 0.005807667 -0.073316228 0.002418902 0.061957083 0.039642696 0.001541902 0.010657645 -0.003171888 -0.000929527 -0.001912852 -0.014381735 -0.001057739 0.004234274 0.009166013 0.000351862 -0.018696435 0.001140260 -0.001594063 -0.020266120 0.085738735 0.001306748 -0.010542996 -0.015137931 -0.000578502 0.014443653 0.000120788 0.003896103 -0.012252727 -0.013335961 -0.000657734 0.001315996 0.022303772 0.001858728 0.015820674 -0.000422731 0.000190171 -0.011841323 0.013681052 0.000368688 0.011892589 -0.008232011 0.001286121 -0.003233536 0.014039759 0.000861896 -0.018442798 0.015334191 -0.040573597 0.000196140 0.004322275 0.000113618 0.003590290 -0.004836855 -0.000590218 0.006601115 -0.004281672 0.000037847 0.001040312 0.000110379 0.000065927 0.000699928 0.000491541 -0.000001525 -0.002352385 0.003765380 0.003335830 0.099019434 0.029750619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1171.60360935952 -1171.60370393614 -0.000094576616 -1171.60370263796 0.000001298175 -1171.60370388235 -0.000001244384 -1171.60370338698 0.000000495362 -1171.60370514928 -0.000001762297 -1171.60370524807 -0.000000098790 -1171.60370524843 -0.000000000355 -1171.60370524886 -0.000000000432 -1171.60370524896 -0.000000000099 -1171.60370524894 0.000000000020 -1171.60370525 11 1.166612906487e+03 -6.328281690034e+03 2.196113371202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835681 -18.835468 -18.832534 -18.826654 -18.826346 -18.803697 -18.792109 -14.247278 -14.237921 -10.066590 -10.034858 -10.025045 -10.015308 -10.004381 -9.985715 -9.980825 -9.980350 -9.977674 -9.976651 -9.970101 -9.960946 -9.959070 -9.957101 -1.147002 -1.136902 -1.041552 -0.996795 -0.991136 -0.982255 -0.961758 -0.880881 -0.845537 -0.802430 -0.795018 -0.748410 -0.737830 -0.691820 -0.679950 -0.670240 -0.630653 -0.600539 -0.584850 -0.556951 -0.549726 -0.522384 -0.518697 -0.507885 -0.501555 -0.498089 -0.494532 -0.480328 -0.468678 -0.465297 -0.460405 -0.449439 -0.441524 -0.438056 -0.430348 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13257 0.85906 0.98325 0.86850 1.33656 1.08006 0.93559 0.38812 0.21210 0.33029 1.13237 0.85936 0.95617 0.88927 1.22358 1.06725 1.15381 0.44408 0.27922 0.38823 1.13278 0.85879 0.99466 0.93294 0.94097 1.31086 1.02810 0.22214 0.40645 0.34096 1.13275 0.85882 0.98970 0.93861 1.05146 1.21978 1.01926 0.27524 0.36740 0.34604 1.13256 0.85912 0.97874 0.86416 1.04959 1.21308 1.10409 0.26169 0.41984 0.33595 1.13278 0.85879 0.99428 0.92860 1.37291 0.87562 1.03264 0.44370 0.17872 0.36401 1.13278 0.85879 0.99394 0.92911 1.00908 1.23820 1.03470 0.25085 0.37318 0.36403 1.15966 0.83048 0.89364 0.65014 0.94867 0.99984 0.96028 0.09204 0.18428 0.26768 1.15965 0.83047 0.89388 0.64621 0.98541 0.96036 0.96566 0.14295 0.08593 0.31072 1.17438 0.81365 0.75502 0.49607 0.91699 0.92597 0.74266 -0.12250 -0.09776 0.19686 1.17435 0.81375 0.75255 0.45304 0.87850 0.93881 0.78327 -0.20869 -0.14260 0.21909 1.17432 0.81369 0.74904 0.50661 0.92579 0.90786 0.78429 -0.04739 -0.29058 0.24232 1.17432 0.81365 0.74686 0.52678 0.92422 0.90449 0.78271 -0.08757 -0.03152 0.22839 1.17457 0.81358 0.78783 0.35101 0.91722 0.87813 0.69247 0.35257 0.10981 0.16454 1.17435 0.81380 0.75738 0.42530 0.94667 0.77562 0.85523 -0.22848 -0.04313 0.21710 1.17433 0.81380 0.75638 0.46844 0.91917 0.91108 0.77993 -0.19425 -0.05680 0.19020 1.17436 0.81386 0.75518 0.63499 0.91160 0.99364 0.71072 0.22843 0.20878 0.17178 1.17440 0.81394 0.75845 0.57902 0.93325 0.95295 0.72139 0.09184 0.13424 0.20177 1.17437 0.81390 0.76561 0.37284 0.82987 0.90745 0.84265 -0.13647 -0.25883 0.22871 1.17436 0.81390 0.75653 0.61683 0.96879 0.92733 0.72028 0.18194 0.18499 0.18604 1.17442 0.81396 0.75795 0.58130 0.96294 0.90686 0.73005 0.18478 0.05482 0.21310 1.17443 0.81406 0.75901 0.53776 0.91908 0.94634 0.73343 -0.00732 0.11726 0.23085 1.17460 0.81382 0.80351 0.25940 0.84396 0.83253 0.77188 0.14400 0.16405 0.10510 0.50000 0.15811 0.50823 0.18238 0.49538 0.17150 0.51005 0.21435 0.51279 0.23706 0.46989 0.13653 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 O O O O O O O N N C C C C C C C C C C C C C C H H H H H H -0.126097 -0.393345 -0.168650 -0.199063 -0.218813 -0.182031 -0.184653 0.013294 0.018758 0.198660 0.337948 0.234055 0.017674 -0.241733 0.306162 0.237720 -0.603331 -0.361252 0.459885 -0.530990 -0.380188 -0.224904 0.087151 0.341893 0.309396 0.333122 0.275598 0.250154 0.393579 0.00000 1.61363872e+00 7.41344689e-01 -3.17576131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1015 1.8843 -0.8072 4.5852 -149.4598 -139.5342 -129.8577 3.8178 -6.4298 5.4465 -9.8426 0.0831 9.7595 3.8178 -6.4298 5.4465 104.6821 -32.8360 3.2783 91.2940 48.1325 -44.6423 -24.3540 -10.4191 -1.5461 29.3021 -7803.3841 -2959.8181 -212.6382 -138.5884 -357.9104 -12.9697 31.9194 -96.6302 -37.4660 -1621.5916 -1198.6517 -496.5908 86.0415 -70.8677 -8.0969 0 -1171.6037052 5.909E-9 5.118E-5 -7.3177232,0.0617596,7.2559636,2.8384419,-4.7803918,4.0493108 C01 [X(C14H6N2O7)] 1.6136387 0.7413447 -0.3175761 @ -0.000031997 0.000066162 -0.000003136 0.000044894 0.000026409 0.000032144 0.000030827 -0.000050723 0.000008613 0.000018556 -0.000032660 -0.000000430 0.000042084 0.000034088 0.000031143 0.000011495 0.000051352 -0.000031194 0.000023207 0.000008361 -0.000029145 -0.000036307 -0.000033817 -0.000000156 0.000021453 -0.000031903 0.000084669 -0.000028441 -0.000102939 -0.000008042 -0.000040295 0.000035849 0.000027997 0.000007155 -0.000054540 -0.000010598 0.000036588 0.000002933 -0.000001368 -0.000018204 -0.000110593 0.000018828 -0.000020234 0.000211599 -0.000003120 0.000019804 0.000060190 -0.000020223 0.000113674 0.000096134 -0.000005401 -0.000030291 -0.000015483 -0.000020624 -0.000211776 -0.000049659 -0.000026362 0.000133783 -0.000026660 -0.000001055 -0.000005515 -0.000039122 0.000003642 0.000013621 0.000036829 0.000002472 -0.000014594 -0.000102808 -0.000052446 -0.000015285 -0.000013504 -0.000001038 0.000004047 0.000013069 0.000006075 -0.000023967 -0.000001226 0.000004803 0.000003269 0.000002906 0.000008444 0.000000008 -0.000002150 -0.000001987 -0.000047556 0.000021907 -0.000012505 308.1589999999998 AuxInfo=1/0/N:22,18,21,17,20,19,11,16,12,15,10,13,14,23,9,8,1,2,5,6,7,3,4/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:29O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s3s4;s6s7;;s10;s10;s11;s1s12s13;s8s10;s13;s12;s11;s9s17;s15s19;s16;s18s21;s2s5s16;s17;s18;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000278731 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H6N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.1589999999998 0 1 AuxInfo=1/0/N:22,18,21,17,20,19,11,16,12,15,10,13,14,23,9,8,1,2,5,6,7,3,4/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:29O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s3s4;s6s7;;s10;s10;s11;s1s12s13;s8s10;s13;s12;s11;s9s17;s15s19;s16;s18s21;s2s5s16;s17;s18;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20022.inp" -scrdir="/scratch/" chk=000278731-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 000278731 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000234 0.000053 0.007751 0.001936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.274786e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1793.9516817390 242 576 242 80 80 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 29 29 29 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 0 308.1589999999998 AuxInfo=1/0/N:22,18,21,17,20,19,11,16,12,15,10,13,14,23,9,8,1,2,5,6,7,3,4/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:29O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s3s4;s6s7;;s10;s10;s11;s1s12s13;s8s10;s13;s12;s11;s9s17;s15s19;s16;s18s21;s2s5s16;s17;s18;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896101 0.000000 7.175095 8.732748 0.000000 6.451571 7.297763 2.275535 0.000000 4.101327 2.327032 9.372843 7.897126 0.000000 5.329165 7.986140 6.251633 7.131092 9.366395 0.000000 6.687204 9.169725 4.773009 6.196678 10.427970 2.284474 0.000000 6.165448 7.514669 1.288029 1.289243 8.202740 6.072333 5.003438 0.000000 5.472279 8.024984 5.009839 6.045195 9.322630 1.289233 1.289057 4.927621 0.000000 3.605643 5.132577 3.667671 2.939643 5.988603 5.067204 5.055591 2.569421 4.333184 0.000000 3.614112 4.334439 4.558600 3.157687 4.866239 6.428788 6.552829 3.346665 5.793186 1.498390 0.000000 2.456946 4.580768 4.776723 4.339415 5.694524 4.167379 4.774248 3.829694 3.761910 1.433693 2.365674 0.000000 2.495741 2.980728 5.877676 4.570334 3.629689 6.508785 7.107630 4.690212 6.144280 2.380861 1.436017 2.385797 0.000000 1.256529 3.166527 6.038225 5.202129 4.263945 5.241875 6.189855 4.972829 5.085082 2.403549 2.393349 1.505233 1.501395 0.000000 4.838725 6.520891 2.378178 2.386959 7.393010 4.809051 4.182893 1.488457 3.790164 1.420074 2.710089 2.420033 3.790735 3.718347 0.000000 3.197576 2.394047 7.030932 5.481275 2.438781 7.834592 8.514884 5.821738 7.533832 3.724758 2.479818 3.772306 1.409336 2.632462 5.100493 0.000000 3.054044 5.566011 5.004518 5.119322 6.826044 2.775403 3.656753 4.329608 2.504939 2.501430 3.714410 1.394492 3.743098 2.583017 2.845941 5.095529 0.000000 4.885255 5.048901 4.690016 2.878298 5.168756 7.715917 7.589887 3.518637 6.970923 2.657602 1.410857 3.753366 2.460027 3.723659 3.471467 2.863964 5.063904 0.000000 4.448463 6.854022 4.120580 4.777557 8.063491 2.373677 2.379994 3.750168 1.486734 2.846574 4.309675 2.394346 4.738867 3.829186 2.436096 6.143057 1.413637 5.488602 0.000000 5.184082 7.274039 2.728349 3.580238 8.321404 3.636397 2.766331 2.445211 2.486953 2.472720 3.941740 2.785504 4.775047 4.281010 1.416826 6.162052 2.460125 4.856748 1.402289 0.000000 4.581707 3.545899 7.096723 5.311170 2.993848 8.913639 9.325615 5.904934 8.463325 4.308492 2.833818 4.756452 2.431892 3.874173 5.527233 1.420444 6.140288 2.465324 7.009808 6.770355 0.000000 5.256210 4.717616 6.063949 4.175932 4.378659 8.853734 8.915109 4.919622 8.213588 3.890414 2.435528 4.739792 2.804409 4.283697 4.856932 2.454551 6.118349 1.417260 6.728205 6.216746 1.410021 0.000000 3.196100 1.388862 8.422130 6.937075 1.251584 8.383134 9.390572 7.219654 8.296319 4.943705 3.882737 4.633728 2.571977 3.213325 6.359064 1.500724 5.792717 4.361972 7.017547 7.271490 2.495302 3.802017 0.000000 2.862420 5.550670 6.067195 6.196079 6.908942 2.471481 4.016164 5.422692 2.738272 3.490231 4.533949 2.176587 4.259843 2.864492 3.939380 5.495846 1.093453 5.927820 2.192101 3.453345 6.686053 6.856565 5.929840 0.000000 5.789144 6.103100 4.005507 2.079962 6.239265 7.968666 7.523069 2.935198 7.079589 2.982444 2.183262 4.300957 3.457538 4.575129 3.345690 3.952687 5.482068 1.089470 5.638261 4.758240 3.446254 2.176772 5.449456 6.448131 0.000000 6.267122 8.350061 2.382048 3.842422 9.378051 3.973034 2.432270 2.616565 2.694866 3.459116 4.869375 3.878597 5.811959 5.373193 2.180581 7.180593 3.447602 5.621949 2.170420 1.093166 7.696592 7.021145 8.334613 4.353641 5.344564 0.000000 5.324578 3.806342 8.129032 6.289547 2.751850 9.923266 10.405076 6.950399 9.519703 5.400363 3.928264 5.787746 3.420746 4.784546 6.618963 2.173065 7.157712 3.457642 8.076995 7.863636 1.094460 2.182595 2.666613 7.637100 4.349890 8.789448 0.000000 6.342871 5.632299 6.479870 4.520515 5.071015 9.837189 9.753729 5.422434 9.131924 4.809714 3.424780 5.770980 3.898938 5.375939 5.613664 3.442419 7.132825 2.172086 7.648179 7.011932 2.169027 1.094579 4.663183 7.910149 2.494868 7.726811 2.507959 0.000000 3.409442 0.995559 9.684099 8.289311 2.427574 8.527454 9.876740 8.479577 8.688521 6.055298 5.299983 5.389444 3.915228 3.945800 7.441622 3.264033 6.261052 6.009336 7.600922 8.124615 4.341312 5.597812 1.967114 6.102773 7.073464 9.208223 4.426324 6.466618 0.000000 C14H6N2O7 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 0 308.1589999999998 AuxInfo=1/0/N:22,18,21,17,20,19,11,16,12,15,10,13,14,23,9,8,1,2,5,6,7,3,4/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:29O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s3s4;s6s7;;s10;s10;s11;s1s12s13;s8s10;s13;s12;s11;s9s17;s15s19;s16;s18s21;s2s5s16;s17;s18;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4172771 0.1727851 0.1244435 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= 11325 NPrTT= 60532 LenC2= 9556 LenP2D= 31263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.85D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 233 233 233 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1170.95173101485 -1169.46786892835 1.483862086501 -1168.36963190609 1.098237022255 -1169.00881627958 -0.639184373485 -1169.24476145840 -0.235945178824 -1171.48972789878 -2.244966440382 -1171.49044330951 -0.000715410725 -1171.56158717857 -0.071143869067 -1171.59634539150 -0.034758212928 -1171.60187304562 -0.005527654114 -1171.60176105057 0.000111995046 -1171.60345726680 -0.001696216229 -1171.60361750625 -0.000160239452 -1171.60366921598 -0.000051709726 -1171.60368198536 -0.000012769385 -1171.60368592084 -0.000003935474 -1171.60369843551 -0.000012514677 -1171.60369687971 0.000001555803 -1171.60369870815 -0.000001828441 -1171.60369876830 -0.000000060144 -1171.60369899036 -0.000000222069 -1171.60369901516 -0.000000024797 -1171.60369901693 -0.000000001766 -1171.60369901720 -0.000000000274 -1171.60369901728 -0.000000000083 -1171.60369901735 -0.000000000070 -1171.60369902 26 1.166612939749e+03 -6.328281702566e+03 2.196113382061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654834. IVT= 197596 IEndB= 197596 NGot= 939524096 MDV= 507043595 LenX= 507043595 LenY= 506984590 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= 29403 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439466163. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.44D-14 1.11D-09 XBig12= 1.32D+03 1.86D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.44D-14 1.11D-09 XBig12= 1.18D+03 8.28D+00. 87 vectors produced by pass 2 Test12= 1.44D-14 1.11D-09 XBig12= 2.18D+00 1.33D-01. 87 vectors produced by pass 3 Test12= 1.44D-14 1.11D-09 XBig12= 3.42D-03 4.64D-03. 86 vectors produced by pass 4 Test12= 1.44D-14 1.11D-09 XBig12= 1.10D-06 9.31D-05. 33 vectors produced by pass 5 Test12= 1.44D-14 1.11D-09 XBig12= 1.61D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.44D-14 1.11D-09 XBig12= 4.65D-14 3.82D-08. 1 vectors produced by pass 7 Test12= 1.44D-14 1.11D-09 XBig12= 2.93D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.262 -15.727 238.874 2.810 -1.474 79.146 747.857 -19.725 624.480 -2.776 5.350 148.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2628.900S 2018-03-23T10:38:49.000+01:00 -18.83568 -18.83546 -18.83253 -18.82665 -18.82635 -18.80369 -18.79211 -14.24728 -14.23792 -10.06659 -10.03486 -10.02505 -10.01531 -10.00438 -9.98571 -9.98083 -9.98035 -9.97768 -9.97665 -9.97010 -9.96095 -9.95907 -9.95710 -1.14700 -1.13690 -1.04155 -0.99679 -0.99113 -0.98226 -0.96176 -0.88088 -0.84554 -0.80243 -0.79502 -0.74841 -0.73783 -0.69182 -0.67995 -0.67024 -0.63065 -0.60054 -0.58485 -0.55695 -0.54973 -0.52238 -0.51870 -0.50788 -0.50155 -0.49809 -0.49453 -0.48033 -0.46868 -0.46530 -0.46041 -0.44944 -0.44152 -0.43806 -0.43035 -0.42098 -0.40748 -0.40209 -0.38955 -0.38227 -0.37314 -0.37061 -0.36702 -0.35062 -0.32300 -0.30556 -0.30171 -0.29744 -0.29241 -0.29173 -0.28365 -0.28178 -0.27031 -0.26601 -0.26415 -0.25571 -0.24743 -0.17743 -0.17043 -0.15757 -0.11347 -0.09395 -0.06540 -0.04367 -0.03124 0.01419 0.02299 0.04077 0.05712 0.06739 0.07500 0.09206 0.09740 0.10076 0.11183 0.11376 0.12048 0.12887 0.13680 0.14671 0.16080 0.16462 0.16845 0.17576 0.18654 0.19790 0.20356 0.20696 0.22235 0.22407 0.22753 0.23481 0.24347 0.24924 0.25364 0.25606 0.26096 0.26802 0.27771 0.28446 0.28865 0.30104 0.30621 0.31369 0.32028 0.32155 0.33492 0.33557 0.33786 0.34726 0.35056 0.35967 0.36288 0.37282 0.38146 0.38811 0.39313 0.40638 0.40974 0.41570 0.42363 0.43474 0.44505 0.46908 0.48451 0.49161 0.49458 0.50395 0.50938 0.51487 0.52454 0.52984 0.53720 0.53893 0.55043 0.55599 0.56473 0.57695 0.58298 0.58621 0.60357 0.61775 0.61956 0.62775 0.65013 0.65581 0.67388 0.68249 0.69937 0.70638 0.71784 0.72354 0.74061 0.74273 0.75361 0.77514 0.78319 0.79754 0.81349 0.81579 0.83797 0.84562 0.85956 0.87772 0.90617 0.92462 0.92706 0.93398 0.93914 0.95657 0.97815 0.98402 1.02102 1.02455 1.04025 1.05984 1.07154 1.11144 1.13502 1.14310 1.15651 1.18445 1.20685 1.26758 1.29167 1.31576 1.35680 1.38648 1.40838 1.52848 1.54038 1.54982 1.64458 1.70839 1.73324 1.74736 22.17439 22.39746 22.46238 22.48693 22.52319 22.56398 22.56465 22.59577 22.63324 22.66274 22.68188 22.68967 22.73896 22.75978 31.29758 31.32555 41.41716 41.42315 41.42492 41.49825 41.51520 41.53271 41.54079 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 O O O O O O O N N C C C C C C C C C C C C C C H H H H H H -0.126117 -0.393353 -0.168647 -0.199075 -0.218819 -0.182029 -0.184649 0.013305 0.018752 0.198754 0.337901 0.234045 0.017619 -0.241654 0.306090 0.237712 -0.603303 -0.361248 0.459893 -0.531002 -0.380200 -0.224896 0.087200 0.341885 0.309383 0.333125 0.275600 0.250150 0.393578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O N N C C C C C C C C C C C C C C -0.126117 0.000226 -0.168647 -0.199075 -0.218819 -0.182029 -0.184649 0.013305 0.018752 0.198754 0.337901 0.234045 0.017619 -0.241654 0.306090 0.237712 -0.261418 -0.051865 0.459893 -0.197878 -0.104599 0.025254 0.087200 0.00000 -1.59328381e+00 7.56266966e-01 3.79318620e-01 3.33261550e+02 -1.57265125e+01 2.38873953e+02 2.81030026e+00 -1.47437867e+00 7.91464184e+01 -5.1947 0.0005 0.0006 0.0008 0.1010 5.7518 37.0030 38.3688 46.2246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9967 38.3615 46.2236 52.7190 63.1532 100.3112 119.2930 154.7917 162.2323 172.0336 178.2966 195.6125 244.0378 284.0868 291.2277 325.3449 327.2250 337.4476 367.0073 410.5215 439.2604 472.7118 510.8276 522.4925 531.4572 539.8682 579.0384 605.6229 622.8347 627.0957 651.0961 677.9910 693.0088 703.2050 720.5936 725.1737 735.8229 770.1036 798.0186 827.1828 835.8804 841.7398 892.5216 950.0125 961.5966 965.8007 978.1142 1006.6485 1015.8461 1053.3259 1076.4734 1088.2983 1155.9312 1170.0158 1177.1517 1197.8514 1204.5937 1217.4329 1233.7226 1256.9563 1327.0973 1351.6719 1375.0990 1389.1400 1393.5810 1413.3917 1439.9618 1468.3342 1473.3419 1574.1320 1585.6704 1596.9015 1615.3024 1636.3487 1644.5868 3152.8281 3172.3144 3179.5350 3186.6499 3207.5759 3521.4532 12.3193 9.7094 11.0782 14.9345 11.4609 9.4423 9.8586 6.6165 7.3347 6.7819 9.3651 5.4641 8.6183 11.4040 8.2511 7.0759 10.1727 10.5408 7.1604 6.9914 5.1652 5.5267 5.3604 5.1647 6.7435 3.0005 2.7639 2.7847 6.6512 4.5818 6.7796 7.1653 7.6324 5.6618 7.8960 4.8777 9.1161 2.8308 8.1272 2.4558 7.7774 4.1084 9.6202 1.4161 6.8293 1.5112 1.5564 1.4013 5.7941 3.0142 2.1826 1.7373 3.9784 2.2753 1.6196 2.1678 6.3943 4.2253 3.0424 2.1975 2.8683 4.2081 10.7277 11.7622 5.2969 3.0075 4.1987 4.1322 4.9968 8.0702 8.9440 7.3935 8.6837 10.7215 10.6090 1.0884 1.0965 1.0937 1.0920 1.0946 1.0642 0.0099 0.0084 0.0139 0.0245 0.0269 0.0560 0.0827 0.0934 0.1137 0.1183 0.1754 0.1232 0.3024 0.5423 0.4123 0.4413 0.6418 0.7072 0.5682 0.6942 0.5872 0.7276 0.8241 0.8307 1.1222 0.5153 0.5460 0.6018 1.5202 1.0616 1.6933 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