Gaussian 09 GINC-KIMIK2075 CBGUSER 000100205 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.17169999999987 0 1 AuxInfo=1/0/N:11,12,9,10,15,17,13,16,14,8,7,3,2,4,5,6,1/E:(1,2)(3,4)(15,16)/CRV:15.1,16.1/rA:37SOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s8s10;s7;s2s13;s8;s1s14;s3s15;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5864.inp" -scrdir="/scratch/" chk=000100205.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100205 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 1 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 4 5 6 16 14 35 17 36 37 9 10 13 11 12 15 11 18 19 12 20 21 22 23 24 25 14 26 27 16 28 17 29 30 31 32 33 34 1.6306 1.4504 1.4505 1.7687 1.4291 0.9724 1.4215 0.9724 0.9861 1.4681 1.468 1.4614 1.468 1.4681 1.4616 1.5325 1.0943 1.0986 1.5325 1.0986 1.0968 1.0985 1.0938 1.0968 1.0986 1.5322 1.0987 1.0986 1.5258 1.0941 1.5205 1.0983 1.0979 1.0943 1.0954 1.0952 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 4 5 5 6 14 17 1 9 9 10 11 11 12 7 7 7 11 11 18 7 7 7 12 12 20 8 8 8 9 9 22 8 8 8 10 10 24 7 7 7 14 14 26 2 2 2 13 13 16 8 8 8 17 17 29 1 1 1 14 14 31 3 3 3 15 15 33 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 16 6 16 16 35 36 37 10 13 13 12 15 15 11 18 19 18 19 19 12 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 14 26 27 26 27 27 13 16 28 16 28 28 17 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 108.8344 108.8041 97.3525 121.6845 108.7821 108.646 107.5791 107.126 115.5043 110.4169 110.8037 110.8083 110.45 110.8098 110.8024 110.8608 111.4732 111.0043 105.9927 109.7694 107.5674 110.838 110.9121 109.7853 109.6341 108.2494 107.3198 110.8806 111.0842 111.7006 109.7989 105.4539 107.726 110.8573 109.7834 110.8865 108.2709 109.6207 107.3204 112.1394 111.3991 109.819 109.4957 108.1794 105.5497 108.0134 108.0113 105.5617 112.6292 111.6196 110.6533 110.6703 111.8367 110.1477 109.8807 108.187 105.9524 111.5628 106.6615 106.6475 111.2276 111.1591 109.3754 108.736 108.5 105.759 111.2559 113.1637 109.1866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 5 6 16 4 4 4 5 5 5 6 6 6 35 35 35 36 36 36 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 26 26 26 27 27 27 2 2 2 13 13 13 28 28 28 8 8 8 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 16 16 16 14 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 37 37 37 14 31 32 14 31 32 14 31 32 13 16 28 15 33 34 11 18 19 11 18 19 12 20 21 12 20 21 14 26 27 14 26 27 9 22 23 9 22 23 10 24 25 10 24 25 17 29 30 17 29 30 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 2 16 28 2 16 28 2 16 28 1 31 32 1 31 32 1 31 32 3 33 34 3 33 34 3 33 34 40.7366 175.3558 -72.0325 172.8116 51.1669 -65.6368 60.0002 -61.6446 -178.4483 -74.4484 163.9069 47.1031 59.8412 -178.074 -59.6791 -178.9142 -57.7716 59.2619 56.7641 174.587 -65.5148 179.92 -62.2572 57.641 -56.8078 65.2192 -176.3468 -179.961 -57.9339 60.5001 61.761 -61.3606 -177.93 -175.3095 61.5689 -55.0005 56.6507 -65.7351 173.9578 179.8263 57.4405 -62.8666 -56.6941 -176.2707 65.3116 -179.874 60.5494 -57.8683 61.7665 -61.1034 -178.6457 -175.2616 61.8684 -55.6738 -56.9296 66.2008 -177.9976 -178.0433 -54.9129 60.8887 66.0659 -170.8037 -55.002 57.02 177.499 -65.7223 -65.7509 54.7281 171.5067 177.476 -62.045 54.7336 177.6417 58.4447 -66.7431 -58.1708 -177.3678 57.4445 56.3849 -62.8121 172.0002 62.3663 -178.6716 -56.5325 -178.4355 -59.4734 62.6656 -52.7231 66.239 -171.6219 179.2627 59.8262 -63.54 -56.7384 -176.1749 60.4588 58.5026 -60.9339 175.6998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 222 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 37 37 37 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= 10731 NPrTT= 53066 LenC2= 9249 LenP2D= 29317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.42D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00198 0.00311 0.00430 0.00469 0.00552 0.00668 0.00837 0.00950 0.01048 0.01267 0.01558 0.01689 0.02510 0.02824 0.04268 0.04336 0.04430 0.04456 0.04627 0.04766 0.04929 0.05124 0.05423 0.05491 0.05654 0.05673 0.05701 0.05746 0.06052 0.06165 0.06213 0.07036 0.07641 0.07701 0.08061 0.08824 0.08976 0.09020 0.09052 0.09155 0.09236 0.09333 0.09481 0.09743 0.11455 0.11719 0.12587 0.12852 0.13046 0.13431 0.14182 0.14427 0.15876 0.16035 0.16397 0.16622 0.16807 0.18211 0.19089 0.19217 0.20329 0.21432 0.21974 0.22517 0.23215 0.23939 0.24729 0.27833 0.28047 0.29209 0.29925 0.31289 0.31867 0.32874 0.33710 0.33832 0.33848 0.33853 0.33856 0.33869 0.33917 0.33974 0.34035 0.34078 0.34117 0.34249 0.34286 0.34343 0.34417 0.34490 0.34605 0.34895 0.35610 0.36015 0.36941 0.37566 0.40075 0.43454 0.47372 0.50253 0.52828 0.53082 0.69818 0.93161 RFO step: Lambda=-1.83637683D-07. 1 2 3 0.00166564 0.00000195 0.00000000 0.00000083 0.00000041 0.00000041 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.52878 3.08317 3.04803 3.63234 2.75817 1.88976 2.78392 1.86983 1.88952 2.81259 2.81153 2.79756 2.80304 2.80210 2.80273 2.90520 2.08861 2.11304 2.90455 2.11229 2.08991 2.11661 2.08773 2.08905 2.11611 2.92306 2.10930 2.08952 2.90206 2.09622 2.90020 2.11004 2.08845 2.07971 2.08348 2.09573 2.09908 1.88546 1.91971 1.63048 2.07695 1.90122 1.99549 1.88083 1.91135 1.88179 1.92394 1.97437 1.95614 1.91784 1.97475 1.97250 1.92703 1.90880 1.93533 1.89910 1.90462 1.88820 1.92752 1.94331 1.89586 1.89593 1.91171 1.88899 1.93103 1.94194 1.90978 1.89838 1.90166 1.87994 1.92441 1.89918 1.95064 1.90550 1.89732 1.88600 1.96499 1.97847 1.89987 1.86851 1.87784 1.86931 1.84743 1.95510 1.93443 1.89941 1.92665 1.90027 1.95034 1.96453 1.89691 1.90068 1.88028 1.86742 1.89729 1.82950 1.80421 1.97631 1.96754 1.97332 1.84508 1.94978 1.93135 1.90667 1.93575 1.89523 -1.18250 1.11038 -3.12291 1.33138 -0.78679 -2.85760 -0.59515 -2.71331 1.49906 -2.96633 1.19870 -0.87212 3.05249 -1.16300 0.96324 -3.09563 -1.02349 1.09046 0.99332 3.08248 -1.11987 -3.08431 -0.99515 1.08568 -1.00192 1.10594 -3.09878 3.06551 -1.10981 0.96866 1.28838 -0.83596 -2.91426 -2.80648 1.35237 -0.72593 1.01784 -1.09458 3.11328 -3.04255 1.12821 -0.94711 -1.02229 -3.11172 1.09011 3.03685 0.94742 -1.13394 1.40658 -0.73865 -2.80397 -2.68282 1.45514 -0.61018 -1.00592 1.13213 -3.10621 -3.10093 -0.96287 1.08197 1.12544 -3.01969 -0.97485 1.01953 3.10513 -1.12441 -1.11638 0.96922 3.02287 3.10684 -1.09075 0.96290 3.03797 0.93366 -1.15085 -1.05962 3.11925 1.03474 0.94465 -1.15967 3.03900 1.25433 -3.00323 -0.73523 -2.99224 -0.96662 1.30139 -0.89137 1.13426 -2.88092 -3.13542 1.04721 -1.04122 -0.95428 -3.05484 1.13992 1.06527 -1.03528 -3.12371 0.00002 -0.00004 -0.00010 -0.00004 0.00000 -0.00006 0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00006 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00005 -0.00001 -0.00006 0.00006 0.00006 0.00000 0.00006 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00013 0.00008 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00003 -0.00002 0.00025 -0.00017 -0.00008 0.00001 0.00000 -0.00002 -0.00003 -0.00006 -0.00008 -0.00005 -0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00026 0.00000 -0.00007 -0.00011 0.00005 -0.00009 -0.00023 0.00002 0.00029 0.00002 0.00005 0.00010 0.00016 0.00002 0.00008 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00008 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00006 -0.00003 0.00005 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0.00012 -0.00007 0.00003 -0.00004 0.00004 0.00002 0.00003 -0.00232 -0.00235 -0.00220 -0.00013 0.00009 -0.00006 -0.00029 -0.00007 -0.00022 -0.00033 -0.00010 -0.00026 0.00059 0.00058 0.00066 0.00073 0.00074 0.00077 0.00029 0.00034 0.00030 0.00099 0.00104 0.00100 -0.00023 -0.00026 -0.00024 -0.00077 -0.00080 -0.00078 0.00009 0.00040 0.00027 0.00054 0.00085 0.00072 -0.00025 -0.00026 -0.00032 -0.00040 -0.00041 -0.00047 0.00025 0.00021 0.00021 0.00032 0.00028 0.00028 -0.00073 -0.00073 -0.00074 -0.00074 -0.00075 -0.00076 -0.00003 0.00004 0.00004 -0.00001 0.00005 0.00005 0.00002 0.00008 0.00009 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 0.00002 0.00002 0.00002 0.00087 0.00078 0.00104 0.00070 0.00061 0.00087 0.00055 0.00046 0.00072 -0.00010 -0.00008 -0.00001 -0.00013 -0.00011 -0.00005 -0.00038 -0.00036 -0.00030 -0.00056 -0.00058 -0.00064 -0.00052 -0.00053 -0.00060 -0.00051 -0.00052 -0.00059 -0.00017 -0.00007 -0.00013 0.00015 -0.00021 -0.00009 0.00006 0.00001 -0.00001 -0.00017 -0.00015 -0.00018 -0.00006 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00014 -0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00047 -0.00018 -0.00016 -0.00015 -0.00006 0.00012 0.00019 -0.00002 0.00053 -0.00001 0.00022 0.00055 0.00026 0.00001 -0.00008 -0.00006 0.00002 0.00004 0.00007 0.00000 -0.00007 -0.00014 0.00005 0.00013 0.00001 -0.00001 -0.00004 -0.00001 0.00010 -0.00008 -0.00005 0.00001 0.00003 0.00006 -0.00007 0.00005 0.00003 -0.00009 0.00002 -0.00010 0.00008 0.00022 -0.00016 -0.00003 0.00000 -0.00022 0.00038 0.00012 -0.00002 -0.00021 -0.00006 0.00010 0.00000 -0.00002 -0.00013 0.00004 0.00002 -0.00008 0.00013 -0.00018 -0.00014 0.00014 0.00012 -0.00005 -0.00002 0.00002 0.00010 -0.00006 0.00001 -0.00213 -0.00211 -0.00209 0.00186 0.00200 0.00189 0.00144 0.00157 0.00146 0.00161 0.00174 0.00163 0.00126 0.00130 0.00157 -0.00015 -0.00007 -0.00007 0.00047 0.00053 0.00048 0.00136 0.00142 0.00138 -0.00043 -0.00048 -0.00041 -0.00113 -0.00118 -0.00111 0.00041 0.00065 0.00045 0.00102 0.00125 0.00105 -0.00048 -0.00048 -0.00053 -0.00038 -0.00037 -0.00042 0.00044 0.00041 0.00040 0.00028 0.00025 0.00024 -0.00027 -0.00016 -0.00017 0.00003 0.00014 0.00012 0.00010 0.00018 0.00019 0.00007 0.00015 0.00017 0.00011 0.00019 0.00021 -0.00011 -0.00014 -0.00015 -0.00009 -0.00012 -0.00013 -0.00004 -0.00007 -0.00008 0.00025 -0.00006 0.00016 0.00016 -0.00015 0.00007 0.00007 -0.00024 -0.00003 -0.00170 -0.00168 -0.00152 -0.00176 -0.00174 -0.00158 -0.00207 -0.00204 -0.00188 -0.00037 -0.00036 -0.00041 -0.00040 -0.00040 -0.00044 -0.00043 -0.00043 -0.00047 3.52861 3.08310 3.04790 3.63249 2.75796 1.88967 2.78398 1.86984 1.88951 2.81242 2.81138 2.79738 2.80298 2.80207 2.80275 2.90523 2.08862 2.11305 2.90456 2.11231 2.08990 2.11661 2.08775 2.08905 2.11614 2.92319 2.10927 2.08951 2.90208 2.09626 2.90019 2.11006 2.08842 2.07970 2.08344 2.09574 2.09908 1.88593 1.91954 1.63031 2.07679 1.90116 1.99561 1.88103 1.91134 1.88232 1.92393 1.97459 1.95669 1.91810 1.97476 1.97242 1.92697 1.90882 1.93537 1.89917 1.90462 1.88813 1.92738 1.94337 1.89599 1.89593 1.91170 1.88895 1.93103 1.94204 1.90970 1.89832 1.90167 1.87998 1.92447 1.89911 1.95069 1.90554 1.89722 1.88602 1.96488 1.97855 1.90009 1.86835 1.87781 1.86931 1.84721 1.95547 1.93456 1.89939 1.92644 1.90021 1.95044 1.96452 1.89689 1.90055 1.88032 1.86744 1.89720 1.82963 1.80403 1.97617 1.96768 1.97344 1.84503 1.94975 1.93137 1.90678 1.93570 1.89523 -1.18463 1.10827 -3.12500 1.33324 -0.78479 -2.85571 -0.59371 -2.71174 1.50052 -2.96472 1.20044 -0.87048 3.05375 -1.16170 0.96481 -3.09578 -1.02356 1.09039 0.99378 3.08301 -1.11939 -3.08295 -0.99373 1.08706 -1.00235 1.10546 -3.09919 3.06438 -1.11099 0.96754 1.28879 -0.83531 -2.91381 -2.80546 1.35362 -0.72488 1.01736 -1.09506 3.11275 -3.04293 1.12784 -0.94753 -1.02185 -3.11131 1.09051 3.03713 0.94767 -1.13370 1.40631 -0.73881 -2.80414 -2.68279 1.45528 -0.61006 -1.00582 1.13232 -3.10602 -3.10086 -0.96272 1.08213 1.12555 -3.01949 -0.97464 1.01942 3.10499 -1.12455 -1.11646 0.96910 3.02274 3.10680 -1.09082 0.96282 3.03823 0.93360 -1.15070 -1.05945 3.11911 1.03481 0.94472 -1.15991 3.03898 1.25263 -3.00491 -0.73674 -2.99401 -0.96836 1.29981 -0.89343 1.13221 -2.88280 -3.13579 1.04685 -1.04162 -0.95469 -3.05524 1.13948 1.06484 -1.03571 -3.12417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000022 0.007362 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.363216e-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 1 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 4 5 6 16 14 35 17 36 37 9 10 13 11 12 15 11 18 19 12 20 21 22 23 24 25 14 26 27 16 28 17 29 30 31 32 33 34 1.8674 1.6315 1.6129 1.9222 1.4596 1.0 1.4732 0.9895 0.9999 1.4884 1.4878 1.4804 1.4833 1.4828 1.4831 1.5374 1.1052 1.1182 1.537 1.1178 1.1059 1.1201 1.1048 1.1055 1.1198 1.5468 1.1162 1.1057 1.5357 1.1093 1.5347 1.1166 1.1052 1.1005 1.1025 1.109 1.1108 -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 = 0.0|-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 = -0.0001|-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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 4 5 5 6 14 17 1 9 9 10 11 11 12 7 7 7 11 11 18 7 7 7 12 12 20 8 8 8 9 9 22 8 8 8 10 10 24 7 7 7 14 14 26 2 2 2 13 13 16 8 8 8 17 17 29 1 1 1 14 14 31 3 3 3 15 15 33 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 16 6 16 16 35 36 37 10 13 13 12 15 15 11 18 19 18 19 19 12 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 14 26 27 26 27 27 13 16 28 16 28 28 17 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 108.0288 109.9916 93.4195 119.0003 108.9319 114.3332 107.7638 109.5125 107.8187 110.2336 113.123 112.0785 109.8841 113.1448 113.016 110.4105 109.366 110.886 108.8105 109.1268 108.1859 110.4388 111.3436 108.6249 108.6287 109.533 108.2309 110.64 111.2647 109.4221 108.769 108.9573 107.7127 110.2604 108.8149 111.7633 109.1773 108.7082 108.0598 112.5854 113.3577 108.8545 107.0579 107.5926 107.1037 105.8497 112.0187 110.8349 108.8282 110.3888 108.8775 111.7462 112.5592 108.6848 108.901 107.732 106.9955 108.7066 104.8228 103.3736 113.2343 112.7315 113.063 105.7156 111.7141 110.658 109.2444 110.9105 108.5885 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 6 16 4 4 4 5 5 5 6 6 6 35 35 35 36 36 36 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 26 26 26 27 27 27 2 2 2 13 13 13 28 28 28 8 8 8 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 16 16 16 14 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 37 37 37 14 31 32 14 31 32 14 31 32 13 16 28 15 33 34 11 18 19 11 18 19 12 20 21 12 20 21 14 26 27 14 26 27 9 22 23 9 22 23 10 24 25 10 24 25 17 29 30 17 29 30 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 2 16 28 2 16 28 2 16 28 1 31 32 1 31 32 1 31 32 3 33 34 3 33 34 3 33 -67.7522 63.6201 -178.9294 76.2822 -45.0795 -163.7284 -34.0996 -155.4613 85.8898 -169.958 68.6803 -49.9685 174.8948 -66.6353 55.1894 -177.3666 -58.6417 62.4787 56.9128 176.6131 -64.1641 -176.7181 -57.0178 62.2051 -57.4058 63.3659 -177.5468 175.6409 -63.5874 55.4999 73.8186 -47.897 -166.9749 -160.7995 77.4849 -41.593 58.3182 -62.7149 178.3779 -174.3253 64.6416 -54.2655 -58.5729 -178.2883 62.4585 173.9987 54.2833 -64.9699 80.5911 -42.3213 -160.6556 -153.7141 83.3736 -34.9607 -57.635 64.8666 -177.9727 -177.67 -55.1685 61.9923 64.4832 -173.0153 -55.8546 58.4148 177.9106 -64.4238 -63.9638 55.5321 173.1977 178.0088 -62.4953 55.1703 174.0631 53.4947 -65.9391 -60.7115 178.7201 59.2863 54.1244 -66.444 174.1221 71.8678 -172.0726 -42.1254 -171.4428 -55.3833 74.5639 -51.0715 64.988 -165.0647 -179.6465 60.0008 -59.6573 -54.6765 -175.0292 65.3127 61.0356 -59.3171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 248.17169999999987 AuxInfo=1/0/N:11,12,9,10,15,17,13,16,14,8,7,3,2,4,5,6,1/E:(1,2)(3,4)(15,16)/CRV:15.1,16.1/rA:37SOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s8s10;s7;s2s13;s8;s1s14;s3s15;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054758 0.000000 9.821447 9.878187 0.000000 1.630638 4.459715 9.951191 0.000000 1.450402 3.639756 9.364873 2.507928 0.000000 1.450547 2.914648 11.126825 2.507570 2.533345 0.000000 4.622686 3.705573 6.447031 5.273978 4.862863 5.495565 0.000000 7.021129 6.476973 3.684988 7.419199 6.888898 8.129300 2.891110 0.000000 4.855345 4.233556 5.656600 5.606460 4.647285 5.897405 1.468050 2.471326 0.000000 6.017954 4.804953 6.123016 6.567021 6.328544 6.805699 1.467954 2.471089 2.411145 0.000000 5.861349 5.700152 4.190178 6.296523 5.563866 7.062106 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6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74093 1.22755 0.97478 1.00705 1.17179 0.33984 1.80138 1.79989 1.79752 0.20747 0.20789 0.20852 0.76891 0.75131 0.71795 0.32237 0.34286 0.37070 1.13230 0.85946 0.94397 0.91378 1.13082 1.16885 1.16372 0.38809 0.35896 0.35215 1.13228 0.85954 0.94176 0.90241 1.11053 1.21504 1.14133 0.33285 0.40482 0.40282 1.13232 0.85944 0.93717 0.94462 1.17934 1.17664 1.11800 0.43853 0.40013 0.40610 1.13254 0.85905 0.95766 1.01425 1.20499 1.13361 1.06887 0.45738 0.40607 0.33674 1.13261 0.85894 0.96780 1.01774 1.04001 1.13131 1.21685 0.31217 0.39555 0.43022 1.15938 0.83085 0.83158 0.75307 0.92646 1.00636 1.09449 0.07952 0.15024 0.23713 1.15937 0.83088 0.83248 0.74358 0.92454 1.00676 1.09631 0.06612 0.14248 0.25446 1.17426 0.81413 0.73009 0.63237 0.90785 0.89383 0.86051 0.12274 0.13270 0.14501 1.17428 0.81414 0.73235 0.62138 0.84990 0.87014 0.93727 0.06779 0.13543 0.18041 1.17426 0.81413 0.73067 0.62681 0.84725 0.87505 0.93883 0.06283 0.13895 0.18177 1.17428 0.81414 0.73232 0.62052 0.90507 0.89016 0.86113 0.12796 0.12888 0.13630 1.17430 0.81406 0.73553 0.62165 0.83491 0.88394 0.93847 0.06662 0.13240 0.22145 1.17435 0.81405 0.73997 0.55635 0.80060 0.85681 0.92070 0.02674 -0.00272 0.17453 1.17427 0.81415 0.73697 0.59524 0.85408 0.90860 0.90099 0.09501 0.14226 0.11722 1.17414 0.81400 0.72510 0.73588 0.89547 0.91216 0.93251 0.13743 0.22021 0.14944 1.17433 0.81419 0.74741 0.60386 0.79736 0.90913 0.91308 0.08781 0.15867 0.16687 0.52240 0.25844 0.51790 0.27483 0.51803 0.28340 0.51910 0.26411 0.51796 0.29107 0.52174 0.26780 0.51881 0.26190 0.51817 0.28684 0.51934 0.28721 0.51590 0.23375 0.52324 0.21880 0.51781 0.28432 0.51713 0.24570 0.50462 0.21205 0.50181 0.20070 0.52184 0.27040 0.52910 0.26463 0.49645 0.15546 0.49943 0.15237 0.47129 0.13679 6.3369 -1.3964 0.5837 6.5152 -159.0851 -103.4735 -106.2266 7.5756 10.3877 -2.1015 -36.1567 19.4549 16.7018 7.5756 10.3877 -2.1015 267.8574 -24.8543 12.7081 36.5740 -19.2320 63.0029 34.2679 -17.5544 -0.8260 51.6948 -9044.1947 -1223.2573 -494.4642 247.8193 360.1516 125.5483 -35.6434 -37.5323 -16.2403 -1437.0389 -1299.1776 -261.6849 163.8244 64.0297 98.8476 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 0 0 0 248.17169999999987 AuxInfo=1/0/N:11,12,9,10,15,17,13,16,14,8,7,3,2,4,5,6,1/E:(1,2)(3,4)(15,16)/CRV:15.1,16.1/rA:37SOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s8s10;s7;s2s13;s8;s1s14;s3s15;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301346 0.000000 10.173612 10.222811 0.000000 1.867351 4.203291 9.072529 0.000000 1.631542 2.875407 11.290786 2.834570 0.000000 1.612948 4.674947 10.857172 2.854480 2.795568 0.000000 4.634047 3.738683 6.604856 4.489018 5.422399 5.712821 0.000000 7.009664 6.601580 3.739307 6.307912 8.013436 7.874152 2.907281 0.000000 5.057480 4.441273 5.838921 4.354167 5.792650 6.247461 1.488360 2.484219 0.000000 5.964388 4.824310 6.143124 5.919200 6.777067 6.894546 1.487796 2.477819 2.441399 0.000000 5.915196 5.856189 4.437689 4.984525 6.905421 6.857839 2.484890 1.483305 1.537367 2.876723 0.000000 6.697012 6.147822 4.835215 6.385286 7.740479 7.441454 2.484568 1.482805 2.881941 1.537019 2.427974 0.000000 4.214201 2.399200 8.002761 4.476949 4.608314 5.472887 1.480404 4.305394 2.477372 2.461890 3.825853 3.815491 0.000000 2.818957 1.459561 8.882934 3.268862 3.073617 4.238834 2.518563 5.321748 3.145443 3.820460 4.477328 4.969567 1.546815 0.000000 8.104901 8.021672 2.398007 7.260209 9.230751 8.812568 4.320559 1.483141 3.825851 3.819870 2.475745 2.473488 5.756736 6.694858 0.000000 1.922153 2.483827 8.957586 2.758595 2.896819 2.975099 2.904229 5.508730 3.707248 4.123608 4.660808 4.991197 2.506850 1.535706 6.720517 0.000000 9.079774 8.877795 1.473185 8.028576 10.091750 9.907451 5.314572 2.498344 4.480587 4.914026 3.193533 3.782602 6.657351 7.576761 1.534720 7.798208 0.000000 4.346179 4.117453 6.496852 3.419417 5.022511 5.617820 2.127850 3.429784 1.105243 3.399449 2.163520 3.867995 2.707474 2.791503 4.629553 3.349034 5.194495 0.000000 5.864858 4.710282 5.923265 5.178678 6.371340 7.170948 2.156888 2.769096 1.118173 2.745271 2.177231 3.320888 2.776930 3.634907 4.110545 4.519621 4.474464 1.800915 0.000000 6.712494 5.106661 6.223346 6.621857 7.335532 7.778863 2.161830 2.749509 2.745116 1.117777 3.305232 2.170128 2.775422 4.274598 4.089516 4.894565 4.915715 3.762840 2.574899 0.000000 6.007107 4.787194 6.980465 6.282018 6.817161 6.796664 2.118400 3.431781 3.394494 1.105935 3.868096 2.173064 2.664469 3.976430 4.635040 4.095259 5.846234 4.225945 3.753887 1.801663 0.000000 5.432428 5.959599 4.744379 4.474662 6.621682 6.168442 2.766733 2.158664 2.173964 3.307903 1.120062 2.725802 4.119239 4.512874 2.800581 4.330219 3.744822 2.456191 3.096954 4.011865 4.105712 0.000000 6.498028 6.515393 4.088497 5.308264 7.407005 7.489624 3.432852 2.123809 2.165078 3.870034 1.104778 3.388288 4.632557 5.162020 2.684823 5.455046 2.856187 2.496804 2.467435 4.107551 4.909908 1.796672 0.000000 7.710962 6.971612 4.799806 7.478671 8.730714 8.409420 3.434847 2.116156 3.874854 2.168136 3.384096 1.105476 4.621077 5.897697 2.672691 5.947398 3.902438 4.910549 4.123233 2.460760 2.514750 3.736609 4.219577 0.000000 6.307987 6.253090 5.144971 6.057620 7.522556 6.836608 2.761818 2.164244 3.309360 2.172668 2.730878 1.119798 4.102839 5.018220 2.807777 4.694594 4.289980 4.099417 4.022255 3.091126 2.466397 2.549303 3.744727 1.800987 0.000000 4.968165 2.609613 8.194527 5.101619 5.079536 6.356569 2.178934 4.601083 2.707401 2.915429 4.172668 4.311735 1.116193 2.156721 6.082722 3.459622 6.775790 2.957865 2.544434 2.790520 3.263809 4.701978 4.809383 5.019947 4.826101 0.000000 4.573414 2.558242 8.561648 5.189535 4.953657 5.650496 2.114766 4.822552 3.409783 2.565799 4.595082 4.011227 1.105729 2.156193 6.237633 2.765423 7.264997 3.755496 3.700535 2.908756 2.293941 4.817585 5.504847 4.648640 4.227826 1.787313 0.000000 2.884507 2.124267 8.655393 2.738809 3.047124 4.436084 2.837209 5.306308 2.902369 4.271397 4.236068 5.262273 2.195147 1.109271 6.629326 2.165919 7.339563 2.216454 3.337431 4.646177 4.669185 4.313001 4.711326 6.259735 5.364263 2.489411 3.084456 0.000000 7.868204 8.240152 2.581422 6.944889 9.121028 8.417048 4.629280 2.171892 4.144918 4.349189 2.658285 2.967736 6.105447 6.843619 1.116585 6.649480 2.170794 4.763815 4.658998 4.837791 5.084314 2.533351 2.843298 3.328033 2.881461 6.575892 6.603916 6.746288 0.000000 8.769898 8.549365 2.613001 8.091641 9.918293 9.405607 4.811456 2.114542 4.590264 3.994268 3.392391 2.541325 6.214464 7.284360 1.105158 7.264960 2.147066 5.490970 4.832170 4.221011 4.630175 3.670849 3.744302 2.278548 2.869077 6.559151 6.526374 7.356746 1.785924 0.000000 2.447083 3.449602 8.044416 2.676825 3.737702 3.222117 2.544191 4.746543 3.230913 3.725534 3.878706 4.291264 2.753223 2.214279 5.838543 1.100536 6.964946 2.948395 4.215260 4.631623 3.821780 3.380547 4.704805 5.296595 3.863510 3.772702 3.127227 2.578740 5.664994 6.404421 0.000000 2.427057 2.668091 9.593660 3.701520 3.258862 3.059118 3.436946 6.076238 4.516931 4.378999 5.431642 5.312106 2.905381 2.209636 7.278269 1.102532 8.465497 4.328483 5.287450 5.174085 4.063065 5.088083 6.322206 6.149962 4.946881 3.891230 2.723555 3.095750 7.224756 7.687330 1.837775 0.000000 9.540869 8.952276 2.146883 8.583185 10.437394 10.474219 5.453014 2.748264 4.670237 4.884899 3.647350 3.927085 6.683183 7.750803 2.169620 8.144597 1.109015 5.491241 4.419298 4.641923 5.816494 4.411795 3.368126 3.865717 4.663756 6.650792 7.246653 7.553187 3.087472 2.466372 7.410340 8.774403 0.000000 8.692773 8.612504 2.135115 7.475409 9.643355 9.585799 5.261331 2.771990 4.174945 5.162844 2.929795 4.220777 6.541940 7.295940 2.192278 7.577948 1.110784 4.700557 4.150749 5.178651 6.180331 3.504113 2.237997 4.581049 4.693670 6.612543 7.288710 6.905413 2.556214 3.084099 6.766284 8.358638 1.802532 0.000000 2.875513 1.000017 10.850685 3.900925 2.036227 4.253502 4.494339 7.313460 5.053579 5.691391 6.427395 6.934317 3.275290 2.005236 8.694077 2.708499 9.527142 4.538908 5.380366 6.028547 5.680625 6.434423 7.014487 7.813955 6.957912 3.498552 3.504825 2.348757 8.826372 9.285132 3.735740 2.938842 9.667918 9.181764 0.000000 10.897759 10.877160 0.989474 9.711680 11.953741 11.640144 7.332896 4.497642 6.451373 6.904585 5.114068 5.679036 8.683365 9.557790 3.275793 9.724564 2.030541 7.067560 6.414916 6.878695 7.787818 5.505779 4.604609 5.630186 6.067698 8.781433 9.291683 9.258390 3.514419 3.510861 8.838755 10.406257 2.415168 2.423784 11.494724 0.000000 2.372657 4.933856 9.726842 0.999892 3.060716 3.057089 5.471805 7.169358 5.237350 6.905575 5.796297 7.325888 5.431493 4.157224 8.045612 3.670811 8.737111 4.244417 6.015653 7.591689 7.281276 5.258331 6.000029 8.424183 6.976434 5.994729 6.146972 3.555218 7.667118 8.916696 3.637148 4.536837 9.334147 8.110781 4.475381 10.326266 0.000000 0.8003984 0.1483460 0.1361742 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 53066 LenC2= 9196 LenP2D= 28943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.67D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1236.57749819539 -1236.58794981477 -0.010451619382 -1237.03562133250 -0.447671517731 -1237.08021549104 -0.044594158541 -1237.19698741285 -0.116771921808 -1237.20655304673 -0.009565633876 -1237.20988557749 -0.003332530762 -1237.21023334181 -0.000347764319 -1237.21024241864 -0.000009076831 -1237.21012329958 0.000119119062 -1237.21012318474 0.000000114836 -1237.21012377353 -0.000000588790 -1237.21012381397 -0.000000040440 -1237.21012388287 -0.000000068893 -1237.21012388496 -0.000000002098 -1237.21012388521 -0.000000000245 -1237.21012388522 -0.000000000009 -1237.21012388524 -0.000000000024 -1237.21012389 18 1.234645655725e+03 -5.882939296405e+03 1.924356463040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49314755e+00 -5.49386652e-01 2.29632381e-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 35 36 37 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.054136673 -0.050355367 -0.048270971 -0.027014493 -0.008959916 -0.009268540 0.025156110 0.006307517 -0.025384842 -0.011392287 0.048744476 -0.082555096 0.055607253 0.106251096 0.135710076 -0.147144813 -0.072510358 0.005311152 -0.005114089 0.002332314 -0.003859545 0.002665351 -0.003119994 0.005862534 0.007751063 0.011961963 -0.007573672 0.006106014 0.004548962 -0.010462520 -0.009089364 -0.010648047 0.010671322 -0.003647704 -0.009011702 0.006403421 -0.001814731 0.008702774 -0.013341781 0.008267242 0.001842451 -0.000854344 0.009344864 -0.000809994 0.007495373 0.037532041 -0.033568553 -0.008360504 -0.005045173 -0.001819285 0.006051138 -0.007354542 0.002204237 0.000405982 0.004330104 -0.006335575 0.010417444 0.005113646 -0.007007280 0.009550466 -0.004383475 -0.002621404 -0.004410982 -0.004730394 0.008285158 -0.009951882 0.005906471 0.002780466 0.003258989 0.005889773 -0.002786953 -0.000188160 -0.005057630 0.006078382 -0.011068109 0.001383454 -0.006661201 0.014984229 -0.002167932 -0.001468836 -0.005479085 0.009157748 0.011444140 0.003022418 -0.002764831 0.010561766 -0.008841706 0.003160844 -0.005041133 0.000195654 0.007030171 -0.001750335 -0.000013196 -0.001497647 -0.003147721 -0.002051066 -0.006253244 -0.011170363 0.007321667 -0.015611339 0.001146556 0.004723241 -0.000759929 -0.010576326 0.013380031 0.010973059 0.009989865 0.007323056 0.001331737 0.006188222 -0.000152190 0.147144813 0.027837250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1237.31521355268 -1237.31524853293 -0.000034980253 -1237.31523862680 0.000009906133 -1237.31524928141 -0.000010654616 -1237.31540031773 -0.000151036318 -1237.31540043995 -0.000000122215 -1237.31540028426 0.000000155688 -1237.31540055750 -0.000000273240 -1237.31540068041 -0.000000122912 -1237.31540068149 -0.000000001079 -1237.31540068176 -0.000000000268 -1237.31540068189 -0.000000000130 -1237.31540068190 -0.000000000016 -1237.31540068 13 1.232392160938e+03 -5.796957391909e+03 1.883319947907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 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 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 -88.327166 -18.816190 -18.799189 -18.796417 -18.766732 -18.761873 -14.007579 -13.996867 -9.982528 -9.972094 -9.945090 -9.939093 -9.929223 -9.929182 -9.926430 -9.926159 -9.920937 -7.918013 -5.937718 -5.936974 -5.934676 -1.013645 -0.942610 -0.931615 -0.926892 -0.910426 -0.869984 -0.833409 -0.754989 -0.701175 -0.698979 -0.670891 -0.624217 -0.598347 -0.590852 -0.552125 -0.539726 -0.507314 -0.498508 -0.482678 -0.471278 -0.461450 -0.450462 -0.433569 -0.429970 -0.422941 -0.419181 -0.414153 -0.405233 -0.403208 -0.386591 -0.381398 -0.379211 -0.363052 -0.357298 -0.340513 -0.337472 -0.317592 -0.315489 -0.307734 -0.302477 -0.299500 -0.294564 -0.288973 -0.279487 -0.271986 -0.264440 -0.259708 -0.235360 -0.220859 -0.185028 -0.172966 -0.134328 -0.076935 -0.028195 -0.003350 0.027891 0.033587 0.052054 0.073040 0.079420 0.083443 0.085973 0.092796 0.096223 0.111224 0.115942 0.119876 0.128970 0.131525 0.135253 0.136641 0.143726 0.148303 0.158024 0.159486 0.168248 0.175512 0.178483 0.182302 0.194995 0.202045 0.204101 0.212215 0.220257 0.222883 0.226807 0.234374 0.246096 0.262777 0.272343 0.276591 0.288084 0.309931 0.313547 0.321124 0.335308 0.343991 0.347324 0.356820 0.360213 0.367374 0.377038 0.383898 0.391632 0.394572 0.422487 0.425738 0.449732 0.450962 0.467863 0.480575 0.485070 0.491648 0.508072 0.517224 0.540343 0.569966 0.583546 0.591960 0.605602 0.620416 0.623457 0.639031 0.657221 0.686891 0.704576 0.726241 0.743238 0.753401 0.758133 0.782555 0.786078 0.793787 0.809179 0.826147 0.832169 0.839807 0.846818 0.863083 0.882511 0.888681 0.911551 0.914449 0.921964 0.930915 0.956108 0.968112 0.973522 1.010788 1.018944 1.028280 1.050286 1.058799 1.068392 1.083721 1.099076 1.105457 1.121658 1.148153 1.155723 1.188203 1.214062 1.218631 1.226672 1.242030 1.266229 1.301647 1.331159 1.365831 1.399605 1.503782 1.526072 1.558421 1.589649 1.648365 1.714506 5.013316 5.042799 5.059893 7.231687 22.445045 22.487703 22.529567 22.568731 22.573690 22.603931 22.627349 22.642416 22.669020 31.524962 31.533742 41.338267 41.391274 41.431156 41.473147 41.518520 191.449429 121.098315 29.119485 29.118310 29.118822 29.118080 29.119336 22.049397 22.049474 15.959642 15.953379 15.959843 15.956988 15.957465 15.957529 15.957373 15.957613 15.957576 18.407300 17.470096 17.475439 17.477166 2.575893 2.480297 2.775777 2.543797 2.876805 1.674440 1.815654 1.813986 1.538937 1.577915 1.862350 2.178303 1.916019 1.433353 1.608510 1.441469 1.538863 1.546958 1.595273 1.555145 1.799006 1.526402 1.212526 1.725597 1.324452 1.679064 1.384699 1.338539 1.207660 1.879319 1.483082 1.651719 1.540371 1.247895 1.221604 1.398942 1.142379 1.450759 1.742461 1.696988 1.929644 1.864737 2.318096 1.998886 2.322925 2.276849 2.467699 2.265483 2.158578 1.675499 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5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74111 1.22727 0.97854 1.00494 1.17072 0.53278 1.79671 1.79666 1.79585 0.20917 0.21018 0.20829 0.69410 0.68146 0.69424 0.42223 0.51335 0.28450 1.13234 0.85947 0.94313 0.92327 0.99675 1.12912 1.31557 0.23164 0.40425 0.51086 1.13237 0.85950 0.94483 0.91842 1.05029 1.26200 1.12044 0.28818 0.46188 0.41848 1.13263 0.85925 0.96109 0.96105 1.07021 1.00570 1.26834 0.44966 0.32176 0.54622 1.13285 0.85892 0.97828 1.01697 1.08430 1.15363 1.02511 0.41929 0.47767 0.39067 1.13290 0.85882 0.98634 1.01639 1.20197 1.16570 0.88271 0.46504 0.47134 0.31528 1.15941 0.83088 0.82932 0.76109 0.92826 0.97247 1.10684 0.11149 0.13647 0.27957 1.15940 0.83091 0.82988 0.75028 0.92316 0.97857 1.10934 0.08400 0.12974 0.29518 1.17432 0.81415 0.73104 0.63586 0.90536 0.86480 0.86479 0.11900 0.11229 0.14676 1.17433 0.81415 0.73257 0.62664 0.84554 0.86438 0.92067 0.08231 0.13484 0.16807 1.17432 0.81415 0.73112 0.63512 0.84426 0.86808 0.92227 0.07046 0.13052 0.18681 1.17433 0.81416 0.73209 0.62982 0.90464 0.86174 0.86516 0.14277 0.10748 0.14460 1.17434 0.81412 0.73413 0.63306 0.81137 0.88007 0.94105 0.03276 0.11323 0.23045 1.17443 0.81407 0.74271 0.54799 0.81341 0.86850 0.86565 0.04358 0.10040 0.10589 1.17433 0.81419 0.73655 0.60978 0.83145 0.91933 0.88480 0.06482 0.16240 0.11852 1.17446 0.81391 0.74123 0.77539 0.82212 0.85181 0.94030 0.17096 0.21070 0.12427 1.17444 0.81421 0.74721 0.60625 0.78702 0.89916 0.88637 0.09925 0.17999 0.14022 0.51657 0.26979 0.50957 0.29181 0.50991 0.29440 0.51571 0.27596 0.50914 0.29942 0.51658 0.28082 0.51545 0.27244 0.50971 0.30376 0.50906 0.26290 0.51231 0.25834 0.51370 0.23129 0.51063 0.28501 0.51431 0.26528 0.49534 0.17142 0.50108 0.19660 0.51425 0.27927 0.51784 0.29054 0.46837 0.15817 0.48990 0.16306 0.47363 0.14288 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 35 36 37 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.037896 -0.446410 -0.456382 -0.575899 -0.537715 -0.496503 -0.115800 -0.090467 -0.368370 -0.363510 -0.377122 -0.376802 -0.364582 -0.076638 -0.316162 -0.625148 -0.334120 0.213640 0.198621 0.195685 0.208325 0.191432 0.202602 0.212109 0.186527 0.228043 0.229353 0.255008 0.204356 0.220407 0.333237 0.302316 0.206472 0.191627 0.373456 0.347033 0.383488 0.00000 1.57383110e+00 1.34284239e-01 7.28341750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0003 0.3413 1.8513 4.4211 -132.8342 -107.1111 -115.4243 -3.2825 5.6735 12.1475 -14.3777 11.3454 3.0322 -3.2825 5.6735 12.1475 234.1964 30.0613 50.5873 17.3101 17.3613 107.5456 48.5803 -9.6953 17.4592 0.7566 -8302.1685 -1139.2641 -639.8297 120.4965 267.1892 -207.0629 142.4861 -146.1755 109.6324 -1418.8575 -1531.6704 -318.2891 295.8122 1.7222 22.5000 0 -1237.3154007 4.234E-9 2.83E-5 -10.6894462,8.4350453,2.2544009,-2.4404268,4.218118,9.0313545 C01 [X(C9H20N2O5S1)] 1.5738311 0.1342842 0.7283417 @ -0.000062971 -0.000021630 -0.000051496 -0.000057124 0.000085831 0.000005876 0.000014863 0.000006672 -0.000005785 -0.000002519 0.000000706 -0.000008593 0.000029052 -0.000033602 -0.000040736 0.000016520 -0.000007615 0.000107648 0.000009043 -0.000054859 0.000084529 -0.000032766 0.000002615 0.000008700 -0.000012677 -0.000042615 -0.000047074 -0.000035529 0.000057064 -0.000019221 0.000016637 -0.000001340 -0.000014515 0.000016581 0.000001018 0.000003758 0.000061909 0.000009246 -0.000083675 -0.000034286 0.000037476 -0.000027047 0.000016492 -0.000006415 -0.000004597 -0.000023740 -0.000032840 -0.000017482 -0.000013809 -0.000017974 0.000019991 -0.000007920 -0.000009756 0.000012604 0.000007691 -0.000005287 0.000003459 0.000006746 -0.000008259 -0.000008386 0.000007131 -0.000004811 -0.000008829 -0.000003864 0.000002267 0.000014229 0.000005973 -0.000006766 0.000017131 0.000003554 0.000008414 -0.000002776 -0.000007388 0.000011086 -0.000011203 -0.000029270 0.000000859 -0.000010548 0.000001055 -0.000004786 -0.000000572 0.000024498 0.000005609 -0.000009744 0.000002613 0.000018429 0.000014331 -0.000008809 0.000008272 0.000006043 0.000040674 0.000014244 0.000041705 0.000000463 0.000036939 -0.000006641 0.000003243 -0.000003374 0.000012265 -0.000008147 -0.000001602 0.000007201 0.000026241 -0.000062255 -0.000021587 0.000003264 -0.000002455 0.000022787 0.000026575 0.000021491 0.000018248 248.17169999999987 AuxInfo=1/0/N:11,12,9,10,15,17,13,16,14,8,7,3,2,4,5,6,1/E:(1,2)(3,4)(15,16)/CRV:15.1,16.1/rA:37SOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s8s10;s7;s2s13;s8;s1s14;s3s15;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100205 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H20N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.17169999999987 0 1 AuxInfo=1/0/N:11,12,9,10,15,17,13,16,14,8,7,3,2,4,5,6,1/E:(1,2)(3,4)(15,16)/CRV:15.1,16.1/rA:37SOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s8s10;s7;s2s13;s8;s1s14;s3s15;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4080.inp" -scrdir="/scratch/" chk=000100205-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 000100205 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000464 0.000120 0.093051 0.028376 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.621935e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1443.9298586941 218 500 218 72 72 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 37 37 37 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 0 0 0 248.17169999999987 AuxInfo=1/0/N:11,12,9,10,15,17,13,16,14,8,7,3,2,4,5,6,1/E:(1,2)(3,4)(15,16)/CRV:15.1,16.1/rA:37SOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s8s10;s7;s2s13;s8;s1s14;s3s15;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301346 0.000000 10.173612 10.222812 0.000000 1.867351 4.203291 9.072529 0.000000 1.631542 2.875407 11.290785 2.834569 0.000000 1.612948 4.674947 10.857173 2.854480 2.795568 0.000000 4.634047 3.738684 6.604857 4.489018 5.422399 5.712822 0.000000 7.009663 6.601580 3.739308 6.307912 8.013435 7.874152 2.907281 0.000000 5.057480 4.441274 5.838921 4.354167 5.792650 6.247461 1.488360 2.484219 0.000000 5.964387 4.824310 6.143125 5.919200 6.777067 6.894547 1.487796 2.477819 2.441399 0.000000 5.915196 5.856190 4.437689 4.984525 6.905421 6.857839 2.484890 1.483305 1.537368 2.876724 0.000000 6.697011 6.147823 4.835215 6.385286 7.740479 7.441455 2.484568 1.482805 2.881941 1.537019 2.427973 0.000000 4.214201 2.399200 8.002761 4.476949 4.608313 5.472887 1.480404 4.305394 2.477372 2.461890 3.825853 3.815491 0.000000 2.818957 1.459561 8.882934 3.268862 3.073617 4.238835 2.518564 5.321748 3.145444 3.820460 4.477329 4.969567 1.546814 0.000000 8.104901 8.021673 2.398008 7.260209 9.230751 8.812568 4.320559 1.483141 3.825851 3.819870 2.475744 2.473487 5.756736 6.694858 0.000000 1.922152 2.483827 8.957587 2.758595 2.896819 2.975099 2.904229 5.508730 3.707248 4.123608 4.660808 4.991198 2.506850 1.535706 6.720516 0.000000 9.079775 8.877796 1.473185 8.028577 10.091750 9.907452 5.314572 2.498344 4.480587 4.914026 3.193533 3.782602 6.657352 7.576762 1.534721 7.798209 0.000000 4.346178 4.117453 6.496852 3.419417 5.022510 5.617820 2.127850 3.429783 1.105244 3.399449 2.163520 3.867994 2.707474 2.791503 4.629553 3.349034 5.194496 0.000000 5.864857 4.710282 5.923266 5.178678 6.371339 7.170949 2.156888 2.769095 1.118173 2.745271 2.177231 3.320887 2.776930 3.634907 4.110545 4.519621 4.474464 1.800916 0.000000 6.712493 5.106661 6.223346 6.621856 7.335531 7.778863 2.161830 2.749509 2.745116 1.117777 3.305232 2.170128 2.775422 4.274597 4.089516 4.894565 4.915716 3.762840 2.574899 0.000000 6.007106 4.787194 6.980465 6.282018 6.817161 6.796665 2.118399 3.431781 3.394494 1.105934 3.868096 2.173064 2.664468 3.976430 4.635040 4.095258 5.846234 4.225945 3.753887 1.801663 0.000000 5.432428 5.959600 4.744379 4.474662 6.621682 6.168442 2.766733 2.158664 2.173964 3.307903 1.120061 2.725802 4.119239 4.512874 2.800581 4.330220 3.744822 2.456191 3.096954 4.011865 4.105712 0.000000 6.498028 6.515394 4.088496 5.308264 7.407005 7.489624 3.432852 2.123808 2.165078 3.870034 1.104778 3.388287 4.632558 5.162021 2.684823 5.455047 2.856187 2.496804 2.467435 4.107551 4.909908 1.796672 0.000000 7.710961 6.971612 4.799807 7.478671 8.730713 8.409421 3.434847 2.116156 3.874854 2.168136 3.384095 1.105476 4.621076 5.897697 2.672691 5.947398 3.902438 4.910548 4.123233 2.460760 2.514750 3.736608 4.219576 0.000000 6.307987 6.253090 5.144972 6.057620 7.522556 6.836608 2.761818 2.164244 3.309360 2.172668 2.730878 1.119798 4.102839 5.018221 2.807778 4.694594 4.289981 4.099416 4.022255 3.091126 2.466397 2.549303 3.744728 1.800987 0.000000 4.968165 2.609613 8.194528 5.101619 5.079536 6.356570 2.178934 4.601083 2.707401 2.915430 4.172669 4.311735 1.116193 2.156721 6.082722 3.459622 6.775790 2.957865 2.544434 2.790520 3.263809 4.701979 4.809383 5.019947 4.826102 0.000000 4.573414 2.558243 8.561648 5.189535 4.953657 5.650497 2.114765 4.822552 3.409782 2.565799 4.595082 4.011227 1.105728 2.156193 6.237633 2.765423 7.264997 3.755496 3.700535 2.908755 2.293940 4.817585 5.504847 4.648640 4.227826 1.787313 0.000000 2.884507 2.124268 8.655393 2.738809 3.047124 4.436085 2.837209 5.306307 2.902369 4.271397 4.236068 5.262272 2.195147 1.109271 6.629325 2.165919 7.339563 2.216453 3.337431 4.646176 4.669184 4.313001 4.711326 6.259735 5.364262 2.489411 3.084455 0.000000 7.868204 8.240152 2.581422 6.944889 9.121027 8.417048 4.629280 2.171892 4.144918 4.349189 2.658284 2.967736 6.105446 6.843619 1.116585 6.649480 2.170794 4.763815 4.658998 4.837791 5.084314 2.533351 2.843297 3.328033 2.881461 6.575892 6.603915 6.746288 0.000000 8.769898 8.549365 2.613002 8.091641 9.918293 9.405607 4.811455 2.114543 4.590263 3.994267 3.392390 2.541325 6.214463 7.284360 1.105158 7.264960 2.147066 5.490970 4.832170 4.221011 4.630174 3.670849 3.744301 2.278548 2.869078 6.559151 6.526374 7.356745 1.785924 0.000000 2.447082 3.449603 8.044416 2.676825 3.737702 3.222118 2.544191 4.746543 3.230913 3.725534 3.878706 4.291264 2.753222 2.214279 5.838543 1.100536 6.964946 2.948394 4.215260 4.631623 3.821780 3.380547 4.704805 5.296595 3.863510 3.772702 3.127227 2.578740 5.664994 6.404421 0.000000 2.427057 2.668091 9.593660 3.701520 3.258862 3.059118 3.436946 6.076238 4.516931 4.378999 5.431642 5.312106 2.905381 2.209636 7.278269 1.102532 8.465498 4.328483 5.287450 5.174084 4.063065 5.088083 6.322206 6.149962 4.946881 3.891230 2.723555 3.095751 7.224756 7.687330 1.837776 0.000000 9.540870 8.952277 2.146883 8.583185 10.437394 10.474220 5.453014 2.748264 4.670238 4.884899 3.647350 3.927084 6.683184 7.750804 2.169620 8.144597 1.109015 5.491242 4.419298 4.641923 5.816495 4.411795 3.368126 3.865717 4.663757 6.650792 7.246653 7.553187 3.087472 2.466372 7.410341 8.774403 0.000000 8.692773 8.612505 2.135115 7.475410 9.643355 9.585800 5.261332 2.771990 4.174946 5.162844 2.929795 4.220777 6.541940 7.295940 2.192278 7.577949 1.110783 4.700558 4.150750 5.178651 6.180331 3.504113 2.237997 4.581049 4.693671 6.612543 7.288710 6.905413 2.556213 3.084099 6.766284 8.358639 1.802532 0.000000 2.875514 1.000017 10.850686 3.900925 2.036227 4.253503 4.494340 7.313460 5.053579 5.691392 6.427396 6.934318 3.275291 2.005236 8.694077 2.708500 9.527143 4.538908 5.380366 6.028547 5.680625 6.434424 7.014488 7.813955 6.957912 3.498553 3.504825 2.348758 8.826373 9.285132 3.735740 2.938842 9.667919 9.181765 0.000000 10.897759 10.877161 0.989474 9.711679 11.953740 11.640144 7.332896 4.497642 6.451373 6.904585 5.114068 5.679035 8.683365 9.557790 3.275793 9.724564 2.030541 7.067560 6.414916 6.878695 7.787818 5.505779 4.604609 5.630186 6.067699 8.781433 9.291682 9.258390 3.514419 3.510862 8.838755 10.406257 2.415167 2.423783 11.494724 0.000000 2.372658 4.933857 9.726842 0.999892 3.060715 3.057089 5.471805 7.169357 5.237350 6.905575 5.796297 7.325888 5.431493 4.157224 8.045612 3.670811 8.737112 4.244416 6.015653 7.591689 7.281276 5.258331 6.000030 8.424183 6.976434 5.994729 6.146972 3.555218 7.667118 8.916696 3.637147 4.536838 9.334147 8.110781 4.475381 10.326266 0.000000 C9H20N2O5S 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 0 0 0 248.17169999999987 AuxInfo=1/0/N:11,12,9,10,15,17,13,16,14,8,7,3,2,4,5,6,1/E:(1,2)(3,4)(15,16)/CRV:15.1,16.1/rA:37SOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s7;s8s9;s8s10;s7;s2s13;s8;s1s14;s3s15;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8003984 0.1483460 0.1361741 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= 10731 NPrTT= 53066 LenC2= 9196 LenP2D= 28943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.67D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1236.64843097979 -1236.80982790311 -0.161396923327 -1236.68614628101 0.123681622108 -1235.97445139163 0.711694889375 -1235.97463364847 -0.000182256835 -1236.35472320673 -0.380089558262 -1235.73139253694 0.623330669787 -1234.19586100100 1.535531535945 -1237.19349479038 -2.997633789383 -1237.20192837504 -0.008433584658 -1237.27574098553 -0.073812610496 -1237.31401066346 -0.038269677926 -1237.31531053833 -0.001299874870 -1237.31545427327 -0.000143734940 -1237.31545214080 0.000002132469 -1237.31547911759 -0.000026976794 -1237.31549777298 -0.000018655384 -1237.31549849454 -0.000000721566 -1237.31549862649 -0.000000131947 -1237.31549864362 -0.000000017129 -1237.31549864539 -0.000000001771 -1237.31549864556 -0.000000000173 -1237.31549864554 0.000000000027 -1237.31549865 23 1.232391554762e+03 -5.796956660893e+03 1.883319748791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186773. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.66D+02 7.36D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.53D+02 4.91D+00. 111 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.04D+00 1.77D-01. 111 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 5.73D-04 3.27D-03. 64 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.83D-08 2.49D-05. 6 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 4.53D-12 3.00D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.05D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.61D-14 Solved reduced A of dimension 517 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.319 -0.276 146.458 -1.612 -0.397 131.458 303.035 -12.598 272.164 -9.259 -24.744 279.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2561.100S 2017-07-26T02:32:55.000+02:00 -88.32716 -18.81619 -18.79919 -18.79641 -18.76673 -18.76188 -14.00762 -13.99688 -9.98253 -9.97209 -9.94510 -9.93910 -9.92923 -9.92920 -9.92644 -9.92616 -9.92094 -7.91801 -5.93771 -5.93697 -5.93467 -1.01364 -0.94261 -0.93161 -0.92690 -0.91042 -0.87000 -0.83341 -0.75499 -0.70117 -0.69899 -0.67089 -0.62422 -0.59835 -0.59086 -0.55213 -0.53973 -0.50732 -0.49851 -0.48268 -0.47129 -0.46145 -0.45046 -0.43357 -0.42998 -0.42294 -0.41918 -0.41415 -0.40524 -0.40321 -0.38659 -0.38140 -0.37921 -0.36305 -0.35728 -0.34051 -0.33747 -0.31759 -0.31549 -0.30774 -0.30248 -0.29950 -0.29456 -0.28897 -0.27949 -0.27198 -0.26444 -0.25971 -0.23536 -0.22086 -0.18504 -0.17296 -0.13432 -0.07693 -0.02819 -0.00335 0.02788 0.03358 0.05204 0.07304 0.07940 0.08344 0.08597 0.09280 0.09622 0.11122 0.11594 0.11988 0.12897 0.13152 0.13524 0.13663 0.14372 0.14830 0.15802 0.15948 0.16825 0.17550 0.17848 0.18230 0.19499 0.20204 0.20410 0.21221 0.22026 0.22288 0.22680 0.23437 0.24610 0.26278 0.27235 0.27658 0.28809 0.30994 0.31355 0.32110 0.33530 0.34400 0.34732 0.35681 0.36020 0.36736 0.37703 0.38390 0.39164 0.39458 0.42248 0.42574 0.44974 0.45096 0.46787 0.48058 0.48506 0.49162 0.50806 0.51723 0.54035 0.56997 0.58354 0.59196 0.60560 0.62035 0.62345 0.63903 0.65722 0.68691 0.70457 0.72624 0.74322 0.75335 0.75814 0.78257 0.78603 0.79378 0.80902 0.82612 0.83214 0.83976 0.84680 0.86304 0.88250 0.88867 0.91151 0.91444 0.92197 0.93092 0.95610 0.96812 0.97352 1.01078 1.01896 1.02829 1.05027 1.05881 1.06839 1.08371 1.09907 1.10545 1.12165 1.14812 1.15572 1.18820 1.21405 1.21863 1.22667 1.24205 1.26623 1.30164 1.33117 1.36584 1.39961 1.50379 1.52608 1.55842 1.58963 1.64837 1.71450 5.01331 5.04280 5.05991 7.23171 22.44504 22.48769 22.52955 22.56872 22.57369 22.60393 22.62734 22.64241 22.66901 31.52493 31.53373 41.33827 41.39128 41.43116 41.47315 41.51852 191.44944 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 35 36 37 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.037897 -0.446433 -0.456386 -0.575899 -0.537713 -0.496530 -0.116065 -0.090753 -0.368436 -0.363374 -0.376961 -0.376647 -0.364525 -0.076608 -0.316111 -0.625168 -0.334103 0.213693 0.198669 0.195682 0.208313 0.191449 0.202570 0.212097 0.186540 0.228046 0.229350 0.255049 0.204337 0.220404 0.333242 0.302335 0.206456 0.191614 0.373450 0.347032 0.383487 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 S O O O O O N N C C C C C C C C C 1.037897 -0.072983 -0.109354 -0.192412 -0.537713 -0.496530 -0.116065 -0.090753 0.043926 0.040621 0.017057 0.021990 0.092871 0.178440 0.108630 0.010409 0.063967 0.00000 1.59086018e+00 7.07606360e-02 -7.00069218e-01 1.93319230e+02 -2.76113443e-01 1.46457715e+02 -1.61162837e+00 -3.97205359e-01 1.31458328e+02 -8.7478 -0.0004 0.0020 0.0024 3.7265 9.0890 18.9320 30.3751 31.7286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7820 30.3351 31.5421 41.0226 53.9164 63.7141 85.9043 123.7201 140.6073 171.0460 173.3199 221.1026 237.9193 246.7511 248.0383 249.6456 256.9420 274.7387 303.3703 310.7242 338.7848 348.9748 353.4040 393.3601 409.1622 432.4107 468.4603 490.7563 516.1293 529.1762 579.9701 624.9210 637.4282 764.1718 794.1144 816.8157 817.8123 825.8472 846.1396 896.3147 930.8547 950.9422 975.4856 996.3514 1000.7365 1013.1534 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