Gaussian 09 GINC-KIMIK2078 CBGUSER 000273811 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:16,17,18,19,20,12,13,14,15,10,11,5,6,7,3,4,8,9,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s6;s7;s8;s9;s5;s12;s13;s14s17;s15s18;s10;s11;s1;s2;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12438.inp" -scrdir="/scratch/" chk=000273811.chk nprocshared=4 mem=3GB #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 000273811 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 R36 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 8 10 23 9 11 24 5 6 10 5 7 11 16 8 12 9 13 14 15 21 22 17 25 18 26 19 27 20 28 29 30 19 31 20 32 33 34 1.4061 1.408 0.9999 1.406 1.408 0.9999 1.4639 1.4467 1.391 1.4639 1.4467 1.391 1.3429 1.4356 1.4076 1.4356 1.4076 1.4095 1.4095 1.0761 1.0761 1.3844 1.0896 1.3844 1.0896 1.3837 1.0838 1.3837 1.0838 1.0778 1.0778 1.4197 1.0879 1.4197 1.0879 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 11 5 5 6 5 5 7 3 3 4 3 3 8 4 4 9 1 1 6 2 2 7 1 1 3 2 2 4 6 6 17 7 7 18 8 8 19 9 9 20 5 5 29 12 12 19 13 13 20 14 14 17 15 15 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 23 23 11 24 24 6 10 10 7 11 11 4 16 16 8 12 12 9 13 13 6 14 14 7 15 15 3 21 21 4 22 22 17 25 25 18 26 26 19 27 27 20 28 28 29 30 30 19 31 31 20 32 32 17 33 33 18 34 34 108.407 125.9024 125.6895 108.4074 125.9028 125.6889 126.8626 125.8046 107.3198 126.8617 125.8047 107.3205 117.4627 121.2684 121.2689 107.061 133.9842 118.9539 107.0605 133.9837 118.9548 107.6454 130.2265 122.1282 107.6457 130.2269 122.1274 109.5649 121.665 128.7675 109.5641 121.6635 128.7698 118.7928 119.5286 121.6766 118.7924 119.5281 121.6775 117.0799 121.0502 121.8699 117.0801 121.0493 121.8706 123.3767 123.3768 113.2465 121.4414 120.0206 118.5377 121.4413 120.0213 118.5372 121.6039 119.8597 118.5363 121.6039 119.8602 118.5358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 23 23 8 8 23 23 11 11 24 24 9 9 24 24 6 6 10 10 5 5 10 10 5 5 6 6 7 7 11 11 5 5 11 11 5 5 7 7 3 3 4 4 3 3 12 12 3 3 8 8 4 4 13 13 4 4 9 9 1 1 6 6 2 2 7 7 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 12 12 31 31 13 13 32 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 16 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 14 6 14 3 21 3 21 7 15 7 15 4 22 4 22 4 16 4 16 8 12 8 12 1 21 1 21 3 16 3 16 9 13 9 13 2 22 2 22 29 30 29 30 1 14 1 14 17 25 17 25 2 15 2 15 18 26 18 26 19 27 19 27 20 28 20 28 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 14 33 14 33 15 34 15 34 0.4465 -179.572 -179.9233 0.0582 -0.3633 -179.8232 -179.9944 0.5456 0.4422 -179.5719 -179.899 0.0869 -0.3587 -179.8205 179.9815 0.5198 -40.2283 139.7711 141.248 -38.7526 -178.6017 1.0266 0.1442 179.7725 178.8937 -1.6959 0.1309 179.5413 -40.2373 139.7632 141.2466 -38.7529 -178.595 1.0347 0.1444 179.7741 178.8843 -1.7033 0.1279 179.5403 178.6073 -1.3922 -1.3933 178.6072 -0.3634 179.6533 179.9423 -0.041 -179.5254 0.9776 0.0685 -179.4285 -0.3608 179.6519 179.9437 -0.0436 -179.5256 0.9776 0.0698 -179.427 179.9968 0.0282 -0.024 -179.9926 179.9938 0.0234 -0.0222 -179.9925 -0.0332 -179.8441 179.4526 -0.3583 -0.0328 -179.8434 179.4527 -0.3579 0.0614 -179.995 -179.9703 -0.0267 0.0613 -179.9959 -179.9686 -0.0258 -0.0344 -179.9787 179.7792 -0.1651 -0.0355 -179.979 179.778 -0.1656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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= 11026 NPrTT= 57078 LenC2= 10114 LenP2D= 33497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.56D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01005 0.01244 0.01473 0.01578 0.01600 0.01613 0.01675 0.01697 0.01749 0.01752 0.01758 0.01785 0.01847 0.01897 0.01968 0.01976 0.01981 0.02030 0.02032 0.02077 0.02077 0.02135 0.02137 0.02151 0.02153 0.02191 0.02193 0.02566 0.02844 0.03005 0.04249 0.13023 0.15621 0.15981 0.15988 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16054 0.21931 0.22000 0.22506 0.22524 0.22867 0.22887 0.24064 0.24461 0.24641 0.24806 0.24928 0.24962 0.24999 0.27601 0.34857 0.34905 0.34910 0.34969 0.35057 0.35059 0.35399 0.35411 0.35535 0.35671 0.36210 0.36258 0.36374 0.36470 0.36478 0.36883 0.37026 0.38039 0.41329 0.41346 0.41541 0.41832 0.42458 0.42575 0.42872 0.43130 0.43899 0.44017 0.45839 0.46115 0.47063 0.47084 0.47701 0.47844 0.48102 0.48786 0.56805 RFO step: Lambda=-5.37165453D-07. 1 2 0.00095110 0.00000042 0.00000055 0.00000048 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 R36 R37 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 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 2.64949 2.64229 1.92240 2.64957 2.64237 1.92237 2.79998 2.76106 2.64675 2.80009 2.76090 2.64667 2.59547 2.72159 2.68417 2.72160 2.68429 2.66850 2.66848 2.05671 2.05671 2.66076 2.06762 2.66078 2.06765 2.66333 2.07096 2.66332 2.07096 2.06978 2.06981 2.69553 2.07055 2.69557 2.07056 2.07073 2.07073 1.90727 2.18776 2.18782 1.90718 2.18767 2.18800 2.24755 2.17972 1.85501 2.24789 2.17927 1.85514 2.08163 2.10093 2.10063 1.87375 2.34060 2.06858 1.87368 2.34063 2.06860 1.87080 2.26915 2.14321 1.87085 2.26904 2.14326 1.91793 2.11986 2.24471 1.91789 2.11980 2.24480 2.07802 2.09938 2.10575 2.07792 2.09950 2.10573 2.04745 2.12456 2.11117 2.04741 2.12461 2.11116 2.11683 2.11694 2.04941 2.11711 2.08689 2.07918 2.11718 2.08683 2.07918 2.11197 2.08576 2.08546 2.11198 2.08579 2.08542 0.00495 -3.12861 -3.11001 0.03961 -0.00059 -3.10552 3.11437 0.00944 0.00471 -3.12841 -3.11032 0.03975 -0.00063 -3.10543 3.11439 0.00958 -0.69168 2.44906 2.50201 -0.64043 -3.09021 0.02549 0.00686 3.12257 3.09535 -0.08627 -0.00393 3.09763 -0.69654 2.44591 2.49636 -0.64438 -3.09130 0.02392 0.00644 3.12166 3.09629 -0.08546 -0.00365 3.09778 3.02543 -0.11614 -0.11702 3.02459 -0.00726 3.12701 -3.12770 0.00658 -3.11981 0.03078 -0.00635 -3.13894 -0.00685 3.12702 -3.12689 0.00698 -3.11942 0.03092 -0.00647 -3.13932 3.13012 -0.00891 -0.00234 -3.14137 3.12932 -0.00957 -0.00265 -3.14153 0.00227 -3.13561 3.13483 -0.00306 0.00205 -3.13572 3.13487 -0.00290 -0.00199 3.13986 3.13706 -0.00428 -0.00205 3.13999 3.13686 -0.00429 0.00205 -3.13980 3.13995 -0.00190 0.00237 -3.13966 3.14016 -0.00188 -0.00002 -0.00005 0.00006 -0.00002 -0.00005 0.00006 0.00009 -0.00001 -0.00001 0.00010 -0.00002 -0.00001 -0.00012 -0.00002 0.00008 -0.00002 0.00008 0.00003 0.00003 0.00005 0.00004 -0.00004 0.00004 -0.00004 0.00004 -0.00004 0.00005 -0.00004 0.00005 0.00008 0.00008 0.00013 0.00001 0.00013 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00005 -0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00009 0.00009 -0.00017 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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-0.00006 0.00006 0.00014 -0.00020 0.00006 0.00014 -0.00020 -0.00164 -0.00076 0.00058 0.00147 0.00115 0.00016 -0.00107 -0.00206 -0.00160 -0.00078 0.00060 0.00142 0.00112 0.00018 -0.00108 -0.00202 -0.00094 -0.00093 -0.00059 -0.00059 -0.00052 0.00037 -0.00082 0.00007 -0.00047 0.00061 -0.00018 0.00090 -0.00102 -0.00103 -0.00063 -0.00064 -0.00046 0.00047 -0.00080 0.00013 -0.00050 0.00053 -0.00018 0.00086 -0.00008 -0.00004 -0.00007 -0.00003 0.00151 0.00070 0.00078 -0.00003 -0.00102 -0.00053 -0.00005 0.00043 0.00147 0.00072 0.00071 -0.00004 -0.00104 -0.00056 -0.00003 0.00045 -0.00099 -0.00059 0.00001 0.00041 -0.00092 -0.00054 0.00001 0.00040 0.00014 0.00024 -0.00034 -0.00025 0.00013 0.00023 -0.00036 -0.00026 0.00008 0.00019 -0.00032 -0.00021 0.00009 0.00019 -0.00029 -0.00019 -0.00016 -0.00027 -0.00026 -0.00036 -0.00016 -0.00027 -0.00026 -0.00037 2.64949 2.64228 1.92245 2.64957 2.64236 1.92242 2.80018 2.76094 2.64668 2.80032 2.76078 2.64661 2.59522 2.72155 2.68433 2.72156 2.68445 2.66862 2.66861 2.05679 2.05678 2.66062 2.06773 2.66064 2.06776 2.66317 2.07103 2.66316 2.07102 2.06992 2.06995 2.69582 2.07055 2.69586 2.07055 2.07078 2.07078 1.90718 2.18778 2.18783 1.90709 2.18769 2.18802 2.24741 2.17972 1.85514 2.24777 2.17925 1.85528 2.08164 2.10094 2.10061 1.87362 2.34072 2.06860 1.87356 2.34077 2.06861 1.87092 2.26905 2.14318 1.87098 2.26893 2.14323 1.91789 2.11990 2.24474 1.91786 2.11984 2.24483 2.07806 2.09915 2.10593 2.07796 2.09928 2.10591 2.04746 2.12423 2.11149 2.04742 2.12428 2.11148 2.11751 2.11763 2.04805 2.11702 2.08704 2.07912 2.11709 2.08698 2.07912 2.11203 2.08589 2.08527 2.11204 2.08593 2.08522 0.00331 -3.12937 -3.10943 0.04108 0.00056 -3.10536 3.11329 0.00737 0.00311 -3.12919 -3.10972 0.04117 0.00050 -3.10526 3.11332 0.00756 -0.69262 2.44812 2.50142 -0.64102 -3.09074 0.02586 0.00604 3.12263 3.09489 -0.08565 -0.00411 3.09854 -0.69756 2.44488 2.49573 -0.64502 -3.09176 0.02439 0.00564 3.12179 3.09579 -0.08493 -0.00383 3.09864 3.02536 -0.11618 -0.11709 3.02456 -0.00575 3.12771 -3.12692 0.00655 -3.12083 0.03025 -0.00640 -3.13850 -0.00538 3.12774 -3.12619 0.00693 -3.12045 0.03036 -0.00650 -3.13887 3.12913 -0.00950 -0.00233 -3.14096 3.12840 -0.01011 -0.00263 -3.14113 0.00242 -3.13537 3.13449 -0.00330 0.00218 -3.13549 3.13451 -0.00316 -0.00191 3.14005 3.13674 -0.00449 -0.00196 3.14018 3.13656 -0.00448 0.00189 -3.14007 3.13970 -0.00226 0.00221 -3.13993 3.13990 -0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000035 0.002929 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.851274e-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 R36 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 8 10 23 9 11 24 5 6 10 5 7 11 16 8 12 9 13 14 15 21 22 17 25 18 26 19 27 20 28 29 30 19 31 20 32 33 34 1.402 1.3982 1.0173 1.4021 1.3983 1.0173 1.4817 1.4611 1.4006 1.4817 1.461 1.4006 1.3735 1.4402 1.4204 1.4402 1.4205 1.4121 1.4121 1.0884 1.0884 1.408 1.0941 1.408 1.0942 1.4094 1.0959 1.4094 1.0959 1.0953 1.0953 1.4264 1.0957 1.4264 1.0957 1.0958 1.0958 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 10 9 9 11 5 5 6 5 5 7 3 3 4 3 3 8 4 4 9 1 1 6 2 2 7 1 1 3 2 2 4 6 6 17 7 7 18 8 8 19 9 9 20 5 5 29 12 12 19 13 13 20 14 14 17 15 15 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 23 23 11 24 24 6 10 10 7 11 11 4 16 16 8 12 12 9 13 13 6 14 14 7 15 15 3 21 21 4 22 22 17 25 25 18 26 26 19 27 27 20 28 28 29 30 30 19 31 31 20 32 32 17 33 33 18 34 34 109.2786 125.3491 125.3531 109.2734 125.3442 125.3633 128.7752 124.8888 106.2841 128.7947 124.8632 106.2919 119.2684 120.3744 120.3572 107.3578 134.1063 118.5209 107.3541 134.1082 118.5222 107.1887 130.0127 122.797 107.192 130.0065 122.7998 109.8891 121.4588 128.6126 109.8872 121.4555 128.6175 119.062 120.2853 120.6506 119.0562 120.2927 120.6492 117.3104 121.7281 120.9613 117.3081 121.7311 120.9606 121.2857 121.2919 117.4224 121.3017 119.5698 119.1282 121.3052 119.5665 119.128 121.0068 119.505 119.4882 121.0074 119.5067 119.4859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 23 23 8 8 23 23 11 11 24 24 9 9 24 24 6 6 10 10 5 5 10 10 5 5 6 6 7 7 11 11 5 5 11 11 5 5 7 7 3 3 4 4 3 3 12 12 3 3 8 8 4 4 13 13 4 4 9 9 1 1 6 6 2 2 7 7 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 12 12 31 31 13 13 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 16 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 14 6 14 3 21 3 21 7 15 7 15 4 22 4 22 4 16 4 16 8 12 8 12 1 21 1 21 3 16 3 16 9 13 9 13 2 22 2 22 29 30 29 30 1 14 1 14 17 25 17 25 2 15 2 15 18 26 18 26 19 27 19 27 20 28 20 28 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 14 33 14 33 15 34 15 0.2834 -179.2562 -178.1906 2.2697 -0.034 -177.9332 178.44 0.5407 0.2698 -179.2446 -178.2079 2.2776 -0.0359 -177.9283 178.4416 0.5491 -39.6304 140.3207 143.3546 -36.6942 -177.0562 1.4605 0.3933 178.9099 177.3507 -4.9427 -0.2252 177.4813 -39.9087 140.1402 143.0307 -36.9204 -177.1185 1.3704 0.3691 178.858 177.4046 -4.8966 -0.209 177.4899 173.3446 -6.6545 -6.7048 173.2961 -0.4159 179.1646 -179.2037 0.3768 -178.7522 1.7636 -0.3636 -179.8478 -0.3927 179.1649 -179.1578 0.3997 -178.7294 1.7716 -0.3709 -179.87 179.3425 -0.5105 -0.1343 -179.9873 179.2966 -0.5483 -0.1516 -179.9964 0.1303 -179.6573 179.6125 -0.1751 0.1177 -179.6634 179.6149 -0.1661 -0.1141 179.9008 179.7402 -0.245 -0.1174 179.908 179.7287 -0.2459 0.1175 -179.8974 179.906 -0.1088 0.1359 -179.8895 179.9179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:16,17,18,19,20,12,13,14,15,10,11,5,6,7,3,4,8,9,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s6;s7;s8;s9;s5;s12;s13;s14s17;s15s18;s10;s11;s1;s2;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.872134 0.000000 2.286740 4.720774 0.000000 4.720756 2.286728 2.502551 0.000000 3.703007 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1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15912 0.83116 0.82601 0.72165 1.06868 1.02936 1.02707 0.29657 0.20920 0.23411 1.15912 0.83116 0.82601 0.72165 1.07020 1.02712 1.02779 0.29953 0.20544 0.23491 1.17423 0.81382 0.74251 0.45198 0.87278 0.88937 0.88629 0.01331 -0.03785 -0.03763 1.17423 0.81382 0.74250 0.45199 0.87215 0.88978 0.88651 0.01748 -0.04352 -0.03604 1.17432 0.81381 0.75769 0.36953 0.85467 0.82249 0.94770 -0.12021 0.08566 -0.11692 1.17428 0.81374 0.74749 0.47812 0.85383 0.89937 0.88396 0.06162 -0.01078 0.00420 1.17428 0.81374 0.74750 0.47807 0.85318 0.90134 0.88264 0.06441 -0.01340 0.00402 1.17433 0.81391 0.75801 0.32581 0.89838 0.82805 0.86643 0.07091 0.06864 0.01494 1.17433 0.81391 0.75800 0.32586 0.89712 0.82615 0.86960 0.07366 0.06608 0.01467 1.17434 0.81410 0.75048 0.53765 0.80943 0.92411 0.86663 0.17393 0.17469 0.21558 1.17434 0.81410 0.75048 0.53766 0.80980 0.92770 0.86268 0.17487 0.17528 0.21403 1.17433 0.81394 0.75239 0.54749 0.86420 0.89710 0.87474 0.16157 0.17321 0.09751 1.17433 0.81394 0.75239 0.54751 0.86267 0.89858 0.87479 0.16295 0.16914 0.10015 1.17429 0.81411 0.74653 0.51698 0.86519 0.91158 0.87497 0.19854 0.14782 0.11886 1.17429 0.81411 0.74653 0.51698 0.86431 0.91300 0.87442 0.19995 0.14428 0.12100 1.17433 0.81406 0.74653 0.64005 0.90026 0.82217 0.93473 0.31015 0.31158 0.13396 1.17436 0.81412 0.75157 0.51528 0.84713 0.89681 0.88426 0.09968 0.15322 0.13607 1.17436 0.81412 0.75157 0.51530 0.84596 0.89914 0.88311 0.10228 0.15426 0.13239 1.17438 0.81414 0.75345 0.52016 0.85322 0.88245 0.88562 0.15890 0.01357 0.16008 1.17438 0.81414 0.75346 0.52017 0.85175 0.88427 0.88526 0.15954 0.01061 0.16238 0.51912 0.19873 0.51913 0.19872 0.50238 0.20047 0.50238 0.20047 0.51712 0.22658 0.51712 0.22660 0.52049 0.24738 0.52049 0.24738 0.52170 0.25216 0.52170 0.25216 0.52010 0.25619 0.52010 0.25619 0.51959 0.25800 0.51959 0.25800 0.0025 0.0063 0.5103 0.5104 -106.6951 -93.5823 -111.3296 21.0242 -0.2743 -0.3249 -2.8261 10.2867 -7.4606 21.0242 -0.2743 -0.3249 -0.9643 0.2369 -13.8120 0.4440 -0.1440 -29.9176 -0.4027 -0.7392 11.6194 20.6405 -3656.5556 -990.5226 -1856.3381 -198.6705 8.0450 -245.4664 -3.6910 9.1163 -2.8247 -600.3536 -860.2023 -472.2809 -3.5595 0.1684 -146.4554 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 0 244.2059999999999 AuxInfo=1/0/N:16,17,18,19,20,12,13,14,15,10,11,5,6,7,3,4,8,9,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s6;s7;s8;s9;s5;s12;s13;s14s17;s15s18;s10;s11;s1;s2;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.993813 0.000000 2.291118 4.795390 0.000000 4.796196 2.291094 2.556894 0.000000 3.717195 3.717119 1.481685 1.481746 0.000000 2.287656 5.152366 1.461088 3.231388 2.653628 0.000000 5.156447 2.287746 3.233132 1.461004 2.653823 3.562740 0.000000 1.402048 6.553718 2.337633 4.565338 3.786877 1.440204 4.789854 0.000000 6.556425 1.402094 4.565941 2.337513 3.786936 4.787624 1.440209 6.081308 0.000000 1.398238 6.077279 1.400598 3.796983 2.555599 2.289995 4.368775 2.283704 5.770199 0.000000 6.075805 1.398281 3.795414 1.400560 2.555321 4.364563 2.290013 5.766749 2.283702 5.059914 0.000000 3.620694 4.805082 2.653518 3.424038 3.380426 1.420404 3.559343 2.458712 4.465188 3.697140 4.260027 0.000000 4.813459 3.620835 3.428005 2.653513 3.380822 3.563377 1.420463 4.472446 2.458783 4.266883 3.697206 3.708313 0.000000 2.550627 7.479991 3.693093 5.699195 5.089805 2.504282 5.759336 1.412108 6.936947 3.667177 6.822708 2.883963 5.325182 0.000000 7.484337 2.550598 5.700473 3.692986 5.089955 5.757898 2.504313 6.938297 1.412101 6.827362 3.667154 5.318082 2.884080 7.640027 0.000000 4.377901 4.377943 2.477868 2.477709 1.373465 3.786125 3.785348 4.736009 4.735532 3.066779 3.067062 4.591935 4.590658 6.085810 6.085154 0.000000 4.173654 5.976383 3.865159 4.799629 4.763477 2.437831 4.750720 2.792249 5.542722 4.653135 5.575704 1.408012 4.669025 2.468236 6.176454 5.948854 0.000000 5.985672 4.173675 4.803443 3.865079 4.763844 4.754390 2.437818 5.550413 2.792217 5.583086 4.653118 4.668090 1.408024 6.184299 2.468262 5.947513 5.377247 0.000000 3.764754 7.210004 4.268890 5.772466 5.465856 2.839159 5.720294 2.409692 6.683630 4.644018 6.719742 2.470639 5.388265 1.409371 7.282439 6.580975 1.426411 6.087431 0.000000 7.217123 3.764733 5.775068 4.268784 5.466127 5.721308 2.839160 6.688223 2.409654 6.726034 4.643987 5.383877 2.470713 7.286420 1.409369 6.579930 6.082998 1.426435 6.994741 0.000000 2.174401 6.538501 2.246949 4.266098 2.951261 3.357203 4.899857 3.312074 6.282351 1.088366 5.476339 4.746555 4.813484 4.650973 7.352866 3.046711 5.739932 6.115937 5.703694 7.260038 0.000000 6.534838 2.174401 4.263423 2.246955 2.950824 4.894592 3.357220 6.276994 3.312064 5.474524 1.088362 4.806571 4.746625 7.346201 4.650932 3.047604 6.108024 5.739920 7.252296 5.703656 5.824512 0.000000 1.017292 7.976090 3.267389 5.763503 4.644024 3.271353 6.082248 2.156619 7.498707 2.153140 7.057032 4.547634 5.624464 2.909692 8.378266 5.175549 4.928167 6.723762 4.273996 8.018303 2.556779 7.503497 0.000000 7.975292 1.017276 5.762276 3.267391 4.643932 6.077382 3.271403 7.494942 2.156601 7.058032 2.153262 5.615153 4.547721 8.372496 2.909544 5.175814 6.712905 4.928101 8.009495 4.273860 7.506951 2.556911 8.964983 0.000000 4.474451 3.872984 2.991068 2.872064 3.218003 2.186823 3.043719 3.458320 3.688628 4.263424 3.431389 1.094139 3.545352 3.978056 4.604535 4.414444 2.179541 4.458931 3.463104 4.915499 5.226604 3.976406 5.452238 4.612166 0.000000 3.884312 4.474680 2.877823 2.991232 3.218622 3.051513 2.186967 3.700014 3.458444 3.439770 4.263604 3.549656 1.094154 4.616076 3.978187 4.413041 4.464659 2.179549 4.924611 3.463170 3.983353 5.226800 4.623980 5.452422 3.696569 0.000000 2.893375 8.533318 4.530114 6.689435 5.982188 3.500887 6.733973 2.196070 7.950892 4.212395 7.856110 3.979863 6.188663 1.095906 8.613612 6.890427 3.465372 6.992500 2.185530 8.163853 5.067170 8.370568 2.863888 9.441026 5.073949 5.386027 0.000000 8.536785 2.893341 6.690174 4.530016 5.982290 6.731478 3.500929 7.950977 2.196095 7.860276 4.212386 6.180256 3.979978 8.611958 1.095905 6.889957 6.982714 3.465392 8.157869 2.185519 8.377127 5.067137 9.445982 2.863715 5.373487 5.074079 9.603389 0.000000 5.452075 4.123444 3.482970 2.715842 2.156030 4.744907 4.017855 5.783488 4.697140 4.117698 2.864485 5.396155 4.998409 7.120111 6.044854 1.095282 6.785503 6.258779 7.533162 6.702478 3.998043 2.652448 6.240733 4.787627 5.039422 5.006938 7.954730 6.731199 0.000000 4.123033 5.451846 2.716225 3.482892 2.156107 4.019753 4.744633 4.698263 5.783208 2.863141 4.117453 5.001577 5.395784 6.046533 7.119808 1.095296 6.262193 6.785079 6.705198 7.532789 2.648933 3.997858 4.786594 6.240558 5.010481 5.039129 6.732380 7.954454 1.871982 0.000000 5.268304 6.115902 4.798337 5.325225 5.513874 3.432005 5.182828 3.887756 5.722408 5.695400 5.895057 2.169254 5.185938 3.449790 6.221113 6.704436 1.095687 5.705644 2.180988 6.196291 6.776955 6.405368 6.019219 6.727858 2.506538 5.170998 4.357178 6.898623 7.450596 7.099230 0.000000 6.127453 5.268332 5.329842 4.798282 5.514310 5.188374 3.431999 5.732847 3.887729 5.903487 5.695393 5.187282 2.169234 6.232625 3.449814 6.702905 5.708654 1.095693 6.204379 2.181012 6.413835 6.776956 6.741348 6.019155 5.167355 2.506482 6.912532 4.357192 7.095307 7.450140 6.068259 0.000000 4.695966 8.117784 5.362958 6.809144 6.555204 3.934721 6.681657 3.408962 7.562073 5.680466 7.706026 3.453666 6.290262 2.169856 8.049214 7.667851 2.184992 6.843080 1.095785 7.700437 6.721023 8.233743 5.066199 8.871505 4.355843 5.856836 2.512886 8.875538 8.615936 7.773566 2.499151 6.868939 0.000000 8.125538 4.695951 6.811876 5.362850 6.555480 6.682871 3.934719 7.567161 3.408941 7.712692 5.680442 6.285965 3.453706 8.053825 2.169870 7.666748 6.838641 2.184986 7.700762 1.095783 8.241958 6.720992 8.881225 5.066062 5.847822 4.355856 8.882443 2.512899 7.770685 8.615536 6.860488 2.499133 8.309413 0.000000 0.5469453 0.2660993 0.2213851 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= 226 226 226 226 226 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 10056 LenP2D= 33101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.07D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -802.418756075324 -802.465726411306 -0.046970335983 -802.630978955731 -0.165252544424 -802.229781585612 0.401197370119 -802.699661376075 -0.469879790463 -802.731353581997 -0.031692205923 -802.733187431420 -0.001833849423 -802.733224753200 -0.000037321780 -802.733226969639 -0.000002216439 -802.733281997809 -0.000055028170 -802.733282460236 -0.000000462427 -802.733282217334 0.000000242902 -802.733282630705 -0.000000413371 -802.733282640225 -0.000000009521 -802.733282640708 -0.000000000483 -802.733282640867 -0.000000000159 -802.733282640856 0.000000000011 -802.733282641 17 7.993667309216e+02 -4.706094768864e+03 1.684010228188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00311990e-03 2.48511862e-03 2.00779719e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012824104 0.019628049 0.001823685 -0.012838317 -0.019549742 0.002493458 -0.000292855 -0.002694046 0.000515309 0.000329112 0.002767313 0.000449767 -0.000085015 -0.000179279 -0.013881943 -0.003705271 -0.010431067 0.002143110 0.003750127 0.010455270 0.001826238 -0.000314321 -0.004172046 0.002441934 0.000367309 0.004275582 0.002318324 -0.009548169 -0.001629668 -0.008296841 0.009454847 0.001406550 -0.008455462 0.009327367 0.004618768 0.009066745 -0.009236995 -0.004396065 0.009314869 0.001299817 -0.012791885 0.012323193 -0.001146803 0.013043015 0.011943322 0.000126741 0.000279083 0.023490996 -0.006709058 0.004349021 -0.011348429 0.006591609 -0.004641135 -0.011303683 -0.001747071 0.012349397 -0.012373941 0.001580111 -0.012654532 -0.012081292 0.002328401 -0.006030109 0.006033783 -0.002262544 0.006179064 0.005924622 -0.008538406 -0.013348047 -0.000004122 0.008537719 0.013339980 -0.000411149 0.001321558 0.002922787 -0.000461705 -0.001337441 -0.002944762 -0.000374318 -0.005833915 -0.005313941 -0.002788812 0.005801388 0.005243884 -0.002971973 0.012775724 0.005308139 0.002897497 -0.012746676 -0.005238381 0.003159139 0.000646916 0.004397661 -0.003022464 -0.000683846 -0.004461167 -0.002907317 -0.002973613 -0.000051670 -0.003727116 0.002937465 -0.000036020 -0.003755426 0.023490996 0.007561383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.740390139108 -802.740512729492 -0.000122590383 -802.740512072314 0.000000657178 -802.740749129196 -0.000237056883 -802.740749328658 -0.000000199461 -802.740749747022 -0.000000418364 -802.740750740176 -0.000000993155 -802.740750742109 -0.000000001933 -802.740750744782 -0.000000002673 -802.740750744880 -0.000000000098 -802.740750744854 0.000000000026 -802.740750745 11 7.986126289860e+02 -4.663168480284e+03 1.662968282935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15912 0.83116 0.82603 0.72449 1.06246 1.03214 1.02814 0.28251 0.22710 0.22778 1.15912 0.83116 0.82602 0.72449 1.06426 1.02944 1.02903 0.28621 0.22226 0.22906 1.17426 0.81387 0.74057 0.47208 0.87111 0.88121 0.87793 0.00015 -0.02031 -0.04569 1.17426 0.81387 0.74055 0.47207 0.87045 0.88177 0.87809 0.00466 -0.02678 -0.04330 1.17438 0.81385 0.75434 0.42622 0.84879 0.80974 0.93265 -0.11243 0.11428 -0.12066 1.17431 0.81377 0.74634 0.49695 0.85202 0.88944 0.88048 0.03904 -0.00109 0.00812 1.17431 0.81377 0.74634 0.49680 0.85127 0.89175 0.87895 0.04252 -0.00550 0.00854 1.17433 0.81392 0.75827 0.32830 0.90307 0.83106 0.85786 0.04950 0.07504 0.01345 1.17433 0.81392 0.75826 0.32837 0.90159 0.82935 0.86104 0.05269 0.07168 0.01335 1.17435 0.81411 0.75118 0.53947 0.80792 0.91671 0.86840 0.16720 0.17749 0.21621 1.17435 0.81411 0.75120 0.53941 0.80818 0.92039 0.86439 0.16849 0.17733 0.21505 1.17437 0.81397 0.75125 0.56714 0.86549 0.88525 0.86378 0.16595 0.17907 0.09968 1.17437 0.81397 0.75123 0.56720 0.86353 0.88755 0.86341 0.16749 0.17515 0.10281 1.17433 0.81415 0.74499 0.53432 0.86571 0.89670 0.87003 0.19164 0.15579 0.11620 1.17433 0.81415 0.74499 0.53437 0.86451 0.89869 0.86926 0.19330 0.15181 0.11843 1.17439 0.81411 0.74549 0.65659 0.90602 0.80112 0.91528 0.29821 0.31227 0.13161 1.17440 0.81416 0.75151 0.52507 0.84686 0.88548 0.87640 0.09124 0.15332 0.14408 1.17440 0.81416 0.75153 0.52501 0.84543 0.88843 0.87486 0.09440 0.15318 0.14078 1.17441 0.81417 0.75317 0.53252 0.85621 0.86772 0.87768 0.15254 0.03437 0.15799 1.17441 0.81417 0.75317 0.53256 0.85441 0.87000 0.87721 0.15397 0.03002 0.16092 0.51362 0.20857 0.51361 0.20849 0.49423 0.20248 0.49424 0.20251 0.51480 0.23553 0.51480 0.23567 0.51513 0.25900 0.51513 0.25899 0.51337 0.26807 0.51339 0.26816 0.51638 0.26389 0.51637 0.26391 0.51638 0.26384 0.51638 0.26384 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.400935 -0.401050 0.234812 0.234359 0.358846 0.100619 0.101254 0.195183 0.195404 -0.433028 -0.432913 -0.365950 -0.366726 -0.363846 -0.363843 -0.755093 -0.262510 -0.262164 -0.220793 -0.220850 0.277813 0.277897 0.303284 0.303253 0.249670 0.249535 0.225866 0.225881 0.218556 0.218446 0.219739 0.219720 0.219779 0.219786 0.00000 -1.26850634e-03 4.37021508e-03 2.55296019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0032 0.0111 0.6489 0.6490 -104.8875 -94.5177 -111.7553 22.1383 -0.3314 -0.3445 -1.1674 9.2025 -8.0351 22.1383 -0.3314 -0.3445 -1.2823 0.4890 -15.7868 0.6461 -0.2358 -27.3530 -0.5604 -0.8780 14.1282 25.2970 -3962.9996 -972.5868 -1906.7308 -195.6008 9.0945 -283.9963 -2.9818 10.7165 -2.7178 -638.8555 -913.1244 -473.4266 -3.9707 0.3548 -159.5512 0 -802.7407507 7.617E-9 8.34E-5 -0.8679186,6.8418339,-5.9739153,16.4593022,-0.2463801,-0.2561631 C01 [X(C18H14N2)] -0.0012685 0.0043702 0.255296 @ -0.000078121 0.000156464 0.000105659 0.000078553 -0.000151754 0.000107644 -0.000076917 -0.000104383 -0.000087412 0.000082107 0.000103840 -0.000100451 -0.000008249 -0.000002688 0.000193606 -0.000035789 0.000015380 0.000096206 0.000037600 -0.000011420 0.000105273 0.000142985 -0.000063399 0.000003370 -0.000140916 0.000059750 0.000009907 0.000052046 -0.000042767 -0.000118314 -0.000054745 0.000035332 -0.000110385 -0.000099079 0.000047893 -0.000093684 0.000098554 -0.000049463 -0.000098459 0.000007192 0.000065592 -0.000094238 -0.000007257 -0.000066806 -0.000090735 -0.000002010 -0.000004709 -0.000416669 0.000116088 0.000092329 0.000048600 -0.000115448 -0.000089745 0.000052530 -0.000070310 -0.000148268 0.000043657 0.000071922 0.000155728 0.000040691 -0.000009786 -0.000017445 0.000050728 0.000008320 0.000017078 0.000052034 0.000004794 -0.000079756 -0.000021473 -0.000004895 0.000077771 -0.000018861 0.000038354 0.000014282 0.000023010 -0.000038410 -0.000013296 0.000022199 -0.000019932 -0.000056258 0.000028247 0.000020611 0.000058749 0.000030267 0.000013422 -0.000015635 0.000149604 -0.000012085 0.000012869 0.000149680 -0.000003949 -0.000004454 -0.000012927 0.000004597 0.000007124 -0.000013725 -0.000012694 0.000014891 -0.000018631 0.000013446 -0.000012823 -0.000016951 244.2059999999999 AuxInfo=1/0/N:16,17,18,19,20,12,13,14,15,10,11,5,6,7,3,4,8,9,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s6;s7;s8;s9;s5;s12;s13;s14s17;s15s18;s10;s11;s1;s2;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000273811 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:16,17,18,19,20,12,13,14,15,10,11,5,6,7,3,4,8,9,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s6;s7;s8;s9;s5;s12;s13;s14s17;s15s18;s10;s11;s1;s2;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12957.inp" -scrdir="/scratch/" chk=000273811-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273811 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000419 0.000092 0.044618 0.019552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.390244e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.8467895514 228 536 228 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 244.2059999999999 AuxInfo=1/0/N:16,17,18,19,20,12,13,14,15,10,11,5,6,7,3,4,8,9,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s6;s7;s8;s9;s5;s12;s13;s14s17;s15s18;s10;s11;s1;s2;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.993813 0.000000 2.291119 4.795389 0.000000 4.796197 2.291094 2.556894 0.000000 3.717195 3.717119 1.481684 1.481746 0.000000 2.287656 5.152365 1.461087 3.231388 2.653627 0.000000 5.156447 2.287745 3.233132 1.461003 2.653823 3.562739 0.000000 1.402048 6.553717 2.337633 4.565338 3.786877 1.440203 4.789853 0.000000 6.556425 1.402095 4.565940 2.337513 3.786936 4.787624 1.440209 6.081307 0.000000 1.398239 6.077279 1.400599 3.796984 2.555599 2.289995 4.368776 2.283704 5.770199 0.000000 6.075806 1.398280 3.795414 1.400559 2.555322 4.364563 2.290013 5.766749 2.283702 5.059914 0.000000 3.620694 4.805081 2.653518 3.424038 3.380426 1.420404 3.559342 2.458712 4.465187 3.697140 4.260027 0.000000 4.813459 3.620835 3.428005 2.653513 3.380822 3.563377 1.420463 4.472446 2.458783 4.266883 3.697206 3.708312 0.000000 2.550626 7.479990 3.693093 5.699194 5.089804 2.504282 5.759336 1.412108 6.936946 3.667177 6.822708 2.883964 5.325182 0.000000 7.484337 2.550599 5.700473 3.692986 5.089955 5.757897 2.504314 6.938297 1.412102 6.827362 3.667154 5.318081 2.884079 7.640026 0.000000 4.377901 4.377943 2.477868 2.477709 1.373466 3.786125 3.785348 4.736009 4.735532 3.066780 3.067062 4.591935 4.590658 6.085809 6.085155 0.000000 4.173654 5.976384 3.865160 4.799629 4.763478 2.437832 4.750721 2.792249 5.542722 4.653136 5.575704 1.408013 4.669026 2.468236 6.176455 5.948855 0.000000 5.985673 4.173676 4.803443 3.865080 4.763845 4.754390 2.437819 5.550413 2.792217 5.583086 4.653119 4.668091 1.408025 6.184299 2.468263 5.947514 5.377248 0.000000 3.764755 7.210003 4.268890 5.772466 5.465855 2.839159 5.720293 2.409692 6.683629 4.644019 6.719743 2.470640 5.388265 1.409372 7.282439 6.580976 1.426411 6.087431 0.000000 7.217123 3.764734 5.775068 4.268785 5.466127 5.721308 2.839161 6.688222 2.409654 6.726035 4.643987 5.383876 2.470713 7.286420 1.409369 6.579931 6.082999 1.426435 6.994740 0.000000 2.174401 6.538501 2.246949 4.266099 2.951260 3.357203 4.899857 3.312074 6.282351 1.088367 5.476340 4.746555 4.813484 4.650973 7.352866 3.046711 5.739933 6.115937 5.703695 7.260039 0.000000 6.534839 2.174401 4.263422 2.246955 2.950824 4.894592 3.357220 6.276993 3.312064 5.474524 1.088363 4.806570 4.746625 7.346200 4.650932 3.047604 6.108024 5.739920 7.252295 5.703656 5.824513 0.000000 1.017291 7.976089 3.267389 5.763503 4.644023 3.271353 6.082247 2.156619 7.498707 2.153140 7.057032 4.547634 5.624464 2.909692 8.378266 5.175549 4.928167 6.723762 4.273996 8.018303 2.556779 7.503497 0.000000 7.975292 1.017276 5.762275 3.267391 4.643932 6.077381 3.271402 7.494941 2.156602 7.058032 2.153262 5.615152 4.547720 8.372495 2.909544 5.175814 6.712905 4.928101 8.009495 4.273860 7.506951 2.556911 8.964983 0.000000 4.474452 3.872984 2.991068 2.872064 3.218003 2.186823 3.043718 3.458320 3.688628 4.263425 3.431390 1.094139 3.545352 3.978056 4.604535 4.414444 2.179542 4.458931 3.463104 4.915500 5.226605 3.976406 5.452239 4.612165 0.000000 3.884311 4.474680 2.877822 2.991232 3.218621 3.051512 2.186967 3.700013 3.458444 3.439770 4.263603 3.549656 1.094154 4.616075 3.978187 4.413041 4.464659 2.179550 4.924611 3.463171 3.983353 5.226799 4.623979 5.452422 3.696569 0.000000 2.893375 8.533317 4.530114 6.689435 5.982187 3.500887 6.733972 2.196071 7.950891 4.212395 7.856110 3.979864 6.188663 1.095906 8.613611 6.890427 3.465372 6.992500 2.185530 8.163852 5.067171 8.370567 2.863888 9.441025 5.073949 5.386026 0.000000 8.536785 2.893342 6.690174 4.530016 5.982290 6.731478 3.500929 7.950977 2.196095 7.860276 4.212386 6.180256 3.979978 8.611957 1.095905 6.889957 6.982714 3.465392 8.157868 2.185519 8.377127 5.067137 9.445981 2.863715 5.373487 5.074079 9.603388 0.000000 5.452075 4.123444 3.482969 2.715842 2.156031 4.744907 4.017855 5.783487 4.697141 4.117698 2.864485 5.396155 4.998409 7.120110 6.044855 1.095282 6.785503 6.258780 7.533162 6.702479 3.998043 2.652449 6.240732 4.787627 5.039422 5.006938 7.954730 6.731199 0.000000 4.123034 5.451846 2.716225 3.482892 2.156107 4.019753 4.744633 4.698262 5.783208 2.863141 4.117453 5.001577 5.395784 6.046533 7.119808 1.095297 6.262194 6.785080 6.705199 7.532790 2.648933 3.997858 4.786594 6.240558 5.010481 5.039128 6.732380 7.954454 1.871981 0.000000 5.268304 6.115902 4.798337 5.325225 5.513874 3.432005 5.182827 3.887755 5.722408 5.695400 5.895057 2.169254 5.185938 3.449789 6.221113 6.704437 1.095687 5.705645 2.180988 6.196291 6.776955 6.405368 6.019219 6.727858 2.506538 5.170998 4.357177 6.898623 7.450597 7.099231 0.000000 6.127453 5.268332 5.329842 4.798282 5.514310 5.188375 3.432000 5.732846 3.887729 5.903488 5.695393 5.187282 2.169234 6.232625 3.449814 6.702906 5.708655 1.095692 6.204378 2.181012 6.413835 6.776956 6.741348 6.019155 5.167355 2.506483 6.912532 4.357192 7.095308 7.450141 6.068259 0.000000 4.695965 8.117784 5.362957 6.809144 6.555203 3.934721 6.681656 3.408962 7.562072 5.680466 7.706026 3.453666 6.290262 2.169856 8.049213 7.667851 2.184991 6.843080 1.095785 7.700437 6.721023 8.233742 5.066199 8.871505 4.355843 5.856835 2.512886 8.875537 8.615936 7.773566 2.499150 6.868939 0.000000 8.125538 4.695951 6.811876 5.362850 6.555480 6.682871 3.934719 7.567160 3.408941 7.712692 5.680441 6.285965 3.453706 8.053825 2.169870 7.666748 6.838642 2.184986 7.700762 1.095782 8.241958 6.720992 8.881225 5.066061 5.847822 4.355857 8.882443 2.512898 7.770686 8.615536 6.860488 2.499133 8.309413 0.000000 C18H14N2 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 0 244.2059999999999 AuxInfo=1/0/N:16,17,18,19,20,12,13,14,15,10,11,5,6,7,3,4,8,9,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s6;s7;s8;s9;s5;s12;s13;s14s17;s15s18;s10;s11;s1;s2;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5469452 0.2660994 0.2213851 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 10056 LenP2D= 33101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.07D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -802.449493105318 -802.494565975953 -0.045072870635 -802.640483985445 -0.145918009493 -802.290220424647 0.350263560798 -802.712760159219 -0.422539734572 -802.738709328383 -0.025949169164 -802.740651246947 -0.001941918564 -802.740708408121 -0.000057161174 -802.740709709018 -0.000001300898 -802.740803157092 -0.000093448074 -802.740803440773 -0.000000283680 -802.740803328219 0.000000112554 -802.740803623683 -0.000000295464 -802.740803632876 -0.000000009193 -802.740803633375 -0.000000000498 -802.740803633519 -0.000000000144 -802.740803633498 0.000000000021 -802.740803633 17 7.986123348178e+02 -4.663167922100e+03 1.662967994097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789151. 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= 26106 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= 1.09D-14 1.00D-09 XBig12= 6.03D+02 1.09D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 8.50D+01 2.05D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.92D-01 8.79D-02. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.95D-04 1.13D-03. 78 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 8.70D-08 2.78D-05. 14 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.48D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.94D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.569 -0.104 235.289 -29.006 -0.002 157.273 419.764 -0.329 490.779 -112.349 -0.008 339.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2897.100S 2018-03-12T23:06:26.000+01:00 -14.04229 -14.04227 -9.93339 -9.93338 -9.92955 -9.92954 -9.91162 -9.90074 -9.90073 -9.89807 -9.89805 -9.89752 -9.89750 -9.89519 -9.89517 -9.89127 -9.89122 -9.88931 -9.88928 -9.87612 -0.89540 -0.89495 -0.75825 -0.75531 -0.74106 -0.70576 -0.67453 -0.66156 -0.66147 -0.64614 -0.63300 -0.56728 -0.56017 -0.55695 -0.53019 -0.52558 -0.52365 -0.48306 -0.48286 -0.45612 -0.43531 -0.42865 -0.41787 -0.41169 -0.39159 -0.39094 -0.37881 -0.37592 -0.37459 -0.37109 -0.36530 -0.36463 -0.34921 -0.33521 -0.31662 -0.30995 -0.30629 -0.29077 -0.28910 -0.28822 -0.28738 -0.26323 -0.24403 -0.21353 -0.19639 -0.19563 -0.17878 -0.16330 -0.04886 -0.03889 -0.02625 -0.00813 -0.00087 0.02683 0.05178 0.05205 0.06943 0.10430 0.10824 0.11393 0.11843 0.12903 0.13138 0.13464 0.13978 0.14143 0.14979 0.15048 0.15709 0.16135 0.16357 0.16652 0.18468 0.19051 0.20255 0.20917 0.21102 0.22165 0.22566 0.22747 0.23257 0.23322 0.24945 0.25937 0.26668 0.27958 0.28246 0.29481 0.29578 0.29846 0.30401 0.32218 0.33071 0.33846 0.34065 0.34346 0.34732 0.34743 0.35542 0.35789 0.36227 0.37022 0.37149 0.37432 0.37533 0.38867 0.39154 0.39876 0.40155 0.40228 0.41266 0.41419 0.41680 0.42160 0.43056 0.43592 0.43616 0.43874 0.44903 0.46191 0.47544 0.48613 0.49332 0.50672 0.50804 0.51089 0.55069 0.55644 0.55821 0.56245 0.57909 0.58685 0.59369 0.59476 0.60189 0.61324 0.62928 0.63921 0.64399 0.64564 0.65755 0.66673 0.68930 0.69251 0.71667 0.71966 0.75858 0.77939 0.79673 0.81461 0.82910 0.83121 0.83703 0.84962 0.87613 0.92023 0.92062 0.92847 0.93823 0.95240 0.95629 0.98219 0.98932 0.99953 1.00858 1.02952 1.06358 1.09756 1.11490 1.12355 1.13931 1.14687 1.16424 1.17039 1.20665 1.21763 1.22420 1.24452 1.25415 1.25462 1.27668 1.34248 1.35903 1.36945 1.46109 1.47453 1.49481 1.50318 22.28208 22.43596 22.50815 22.55842 22.57986 22.58348 22.58828 22.59378 22.61651 22.65882 22.66655 22.68890 22.70403 22.72562 22.75599 22.77359 22.79931 22.81617 31.49931 31.50243 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.400879 -0.400925 0.234930 0.234457 0.358661 0.100516 0.101146 0.195104 0.195168 -0.433051 -0.432973 -0.365737 -0.366470 -0.363846 -0.363790 -0.755008 -0.262570 -0.262218 -0.220786 -0.220840 0.277796 0.277885 0.303272 0.303238 0.249617 0.249489 0.225862 0.225876 0.218555 0.218446 0.219760 0.219747 0.219781 0.219788 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 N N C C C C C C C C C C C C C C C C C C -0.097607 -0.097687 0.234930 0.234457 0.358661 0.100516 0.101146 0.195104 0.195168 -0.155255 -0.155088 -0.116120 -0.116981 -0.137984 -0.137914 -0.318008 -0.042810 -0.042471 -0.001004 -0.001051 0.00000 -2.23888783e-03 2.55160971e-01 -2.36120904e-03 2.29568869e+02 -1.03985512e-01 2.35288973e+02 -2.90057200e+01 -1.90110442e-03 1.57273238e+02 -0.0008 -0.0004 -0.0002 5.2724 11.2275 17.7765 35.7161 44.3568 46.6566 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 35.7160 44.2561 46.6153 111.4067 138.3957 141.3711 223.8120 224.3487 244.1876 264.9102 328.5628 329.6863 400.0292 422.4169 422.7363 444.4997 499.3580 516.3160 522.6934 537.2991 571.1443 572.3364 578.3679 582.9572 614.3512 629.3942 660.4942 681.7695 713.3642 748.7183 749.5115 754.4388 763.5803 766.2996 771.0440 783.5416 811.4002 812.7681 851.1861 851.7783 867.7811 868.0631 903.3986 933.9629 934.0612 973.3488 973.5946 1013.6052 1014.2756 1023.8987 1029.0494 1095.6542 1095.9657 1114.5789 1132.8465 1144.7473 1167.0082 1167.7335 1221.5602 1243.4613 1245.9453 1269.1235 1284.5048 1317.2926 1321.7717 1350.4844 1377.7242 1396.3038 1411.3344 1418.9128 1429.0993 1457.1982 1457.4641 1482.0012 1482.3085 1539.1410 1554.0348 1581.6339 1584.3653 1601.6856 1630.8499 1631.8584 3098.0504 3124.2177 3124.2626 3135.7665 3135.8444 3152.8987 3153.3667 3167.3387 3167.5960 3205.6322 3225.7402 3225.8297 3611.5137 3611.7557 4.9648 4.5139 5.3584 3.8418 4.6527 4.5935 4.0918 4.1506 5.1924 4.0842 6.1635 3.8361 4.5021 2.8596 2.8989 4.3363 4.4677 1.5519 1.3469 3.4996 4.0339 3.7117 2.8401 3.2045 4.6502 3.2923 3.9417 3.0576 1.3268 1.3469 1.3346 5.2719 4.1023 3.2582 3.0599 2.9831 1.6238 1.6465 1.4649 1.4854 5.2108 4.9256 1.4337 1.3800 1.3791 1.3010 1.3019 2.1789 2.0939 5.4327 2.4831 1.6125 1.5988 1.9246 1.4018 1.5043 1.0920 1.1113 2.3965 1.6420 1.6808 2.5756 2.4704 2.1916 2.1097 3.0097 2.6518 4.1328 2.4307 2.5025 1.5743 4.0026 3.8503 3.0661 2.9280 4.9773 6.5905 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