Gaussian 09 GINC-KIMIK2033 CBGUSER 000239326 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.60769999999985 0 1 AuxInfo=1/0/N:10,8,6,7,17,15,16,9,13,19,11,14,18,12,1,5,4,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s8;;s2s3s11;s11;s5s13;s11;s14;s15s16;s4s5;s1s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s15;s16;s17;s5;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15135.inp" -scrdir="/scratch/" chk=000239326.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239326 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 35 16 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 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 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 18 19 19 19 9 12 12 18 14 18 35 7 8 20 21 9 22 23 10 24 25 26 27 28 29 30 12 13 15 14 31 16 17 32 17 33 34 19 36 37 1.77 1.4654 1.3713 1.2117 1.2136 1.4341 1.4032 1.0246 1.533 1.5342 1.1115 1.1068 1.5246 1.1112 1.1076 1.5271 1.1078 1.1073 1.1041 1.1053 1.0959 1.0966 1.0953 1.491 1.3985 1.4018 1.4051 1.1014 1.4118 1.3976 1.0928 1.3947 1.0888 1.0906 1.5226 1.1096 1.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 14 18 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 2 2 2 7 7 26 8 8 8 28 28 29 12 12 13 2 2 3 11 11 14 5 5 13 11 11 17 14 14 17 15 15 16 4 4 5 1 1 1 18 18 36 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 12 18 35 35 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 13 15 15 3 11 11 14 31 31 13 16 16 17 32 32 17 33 33 16 34 34 5 19 19 18 36 37 36 37 37 118.2868 125.4805 115.2805 119.1358 111.559 109.7617 110.0677 110.1002 109.9697 105.1919 112.467 110.1275 110.0315 108.8423 109.6659 105.462 111.5409 109.85 110.0148 109.6461 109.734 105.8986 109.0128 109.184 100.6474 113.623 112.8929 110.6394 111.6358 111.4922 111.2557 107.2254 107.522 107.4828 121.035 117.756 121.2082 122.2023 110.4414 127.3479 118.9013 119.841 121.2572 122.6004 117.0882 120.3103 119.3581 119.8056 120.8361 119.6895 120.7307 119.5797 120.5318 119.7764 119.6918 123.7495 121.0811 115.1122 111.7866 109.2378 108.5538 111.0503 108.9856 107.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 18 18 35 35 14 14 35 35 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 13 13 15 15 12 12 15 15 12 12 13 13 11 11 31 31 5 5 13 13 11 11 32 32 14 14 33 33 4 4 4 5 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 9 9 9 12 12 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 7 26 27 3 11 13 16 13 16 4 19 4 19 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 14 31 14 31 17 32 17 32 5 16 5 16 17 33 17 33 16 34 16 34 15 34 15 34 1 36 37 1 36 37 89.824 -34.8318 -151.2653 2.8819 -178.1011 -1.1376 179.2603 -177.3934 3.0045 2.7681 -179.961 178.8918 -3.8373 173.9657 52.3794 -63.4596 51.65 -69.9363 174.2247 -63.6713 174.7425 58.9034 179.3253 -58.8859 57.3112 -58.5538 63.235 179.4322 56.9059 178.6947 -65.1082 -96.6078 25.4017 152.4369 25.7076 147.7171 -85.2477 140.6117 -97.3788 29.6564 -60.6439 59.2613 179.2351 177.4495 -62.6454 57.3285 61.5321 -178.5628 -58.589 10.6562 -170.3902 -169.6594 9.2942 179.6845 -0.5525 0.0109 179.7739 -179.8986 -0.0385 -0.2147 179.6454 -179.3614 0.2283 0.8791 -179.5313 179.3486 -0.6577 -0.2631 179.7306 0.1796 -179.8508 -179.6791 0.2906 0.0564 -179.9132 -179.9374 0.0929 -135.8624 101.8587 -15.869 46.7871 -75.4918 166.7805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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= 11935 NPrTT= 59792 LenC2= 9954 LenP2D= 31089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00299 0.00330 0.00352 0.00405 0.00647 0.00860 0.01234 0.01448 0.01697 0.01727 0.01893 0.02016 0.02063 0.02071 0.02095 0.02125 0.02139 0.02189 0.02272 0.03317 0.03460 0.03520 0.03555 0.04689 0.04812 0.04824 0.05360 0.05475 0.05510 0.05582 0.05932 0.06086 0.06816 0.08276 0.08368 0.08647 0.11577 0.12136 0.12242 0.12377 0.13559 0.14619 0.15642 0.15988 0.16000 0.16001 0.16002 0.16003 0.16014 0.16035 0.16213 0.18751 0.21204 0.21916 0.22000 0.22125 0.22363 0.23065 0.23434 0.23589 0.24108 0.24855 0.25124 0.25480 0.25743 0.26755 0.28107 0.29036 0.29279 0.29779 0.30796 0.31858 0.32235 0.32529 0.32637 0.32756 0.32851 0.32885 0.32922 0.32985 0.33176 0.33442 0.33640 0.33947 0.34077 0.34173 0.34278 0.34519 0.34756 0.34975 0.38078 0.38848 0.40826 0.41337 0.42663 0.43631 0.44507 0.45325 0.45875 0.46727 0.47000 0.52180 0.86156 0.97635 RFO step: Lambda=-4.44677010D-08. 1 2 0.00073538 0.00000021 0.00000016 0.00000005 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 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 3.59086 2.82504 2.63470 2.37516 2.39730 2.69424 2.60207 1.94121 2.91877 2.92057 2.09403 2.09576 2.89883 2.09330 2.09815 2.91763 2.09619 2.09675 2.08783 2.08473 2.09067 2.09062 2.08923 2.82996 2.67626 2.67862 2.67731 2.06055 2.68547 2.66434 2.06764 2.66314 2.07381 2.06880 2.89752 2.07811 2.07809 2.05751 2.24049 2.03318 2.00951 1.96716 1.90830 1.91158 1.90448 1.91287 1.85611 1.98786 1.91854 1.91415 1.90366 1.87279 1.86222 1.96779 1.90568 1.90788 1.91204 1.91189 1.85514 1.91474 1.89301 1.82415 1.95341 1.94814 1.92526 1.93681 1.93607 1.94641 1.87727 1.88224 1.88232 2.11795 2.05282 2.11242 2.15995 1.94998 2.17324 2.07767 2.10091 2.10460 2.14485 2.04303 2.09531 2.08398 2.07491 2.12430 2.09813 2.09222 2.09283 2.09886 2.09704 2.08729 2.20673 2.02873 2.04772 2.01896 1.84858 1.84865 1.91076 1.91089 1.92380 1.93518 -0.20328 -2.25706 0.01946 -3.12838 0.01847 -3.12415 -3.12472 0.01584 -0.00030 3.14090 -3.14032 0.00089 -3.11524 1.02583 -1.01637 1.04660 -1.09551 -3.13771 -0.98084 -3.12295 1.11803 -3.13544 -1.00589 1.01683 -1.01193 1.11762 3.14034 1.01407 -3.13957 -1.11685 -1.16920 0.93298 3.10052 0.98103 3.08321 -1.03244 2.99202 -1.18899 0.97855 -1.04603 1.03973 3.13824 3.11120 -1.08623 1.01228 1.08262 -3.11480 -1.01629 0.01296 -3.13493 -3.12933 0.00596 -3.14017 0.00014 0.00214 -3.14073 3.14031 -0.00021 -0.00198 3.14069 3.13956 -0.00097 -0.00075 -3.14128 -3.14093 0.00132 -0.00034 -3.14127 0.00064 -3.14088 3.14112 -0.00040 0.00051 -3.14116 3.14144 -0.00023 3.14004 1.05394 -1.05686 -0.00121 -2.08731 2.08508 0.00008 0.00002 -0.00003 -0.00007 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00026 0.00003 -0.00006 -0.00004 0.00002 0.00005 0.00000 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-0.00011 -0.00011 -0.00011 -0.00014 -0.00015 0.00016 0.00013 0.00018 0.00022 0.00019 0.00023 0.00021 0.00018 0.00022 -0.00012 -0.00011 -0.00014 -0.00006 -0.00005 -0.00008 -0.00007 -0.00006 -0.00008 -0.00019 -0.00018 -0.00023 -0.00023 -0.00007 0.00004 -0.00002 0.00008 0.00004 0.00006 -0.00001 0.00001 0.00003 0.00003 -0.00008 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00021 0.00027 0.00011 0.00019 0.00025 0.00009 0.00024 0.00008 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00002 -0.00002 -0.00008 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00003 0.00000 -0.00001 -0.00004 -0.00004 0.00007 0.00000 0.00008 0.00000 -0.00007 0.00002 -0.00003 0.00010 -0.00002 0.00011 -0.00005 -0.00013 -0.00001 0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00008 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0.00048 0.00044 0.00041 0.00048 0.00049 0.00045 0.00052 0.00047 0.00043 0.00051 0.00004 0.00007 0.00004 0.00008 0.00011 0.00008 -0.00002 0.00001 -0.00002 0.00044 0.00048 0.00052 0.00050 0.00053 0.00057 0.00039 0.00042 0.00046 -0.00017 -0.00017 -0.00020 -0.00019 -0.00019 -0.00022 -0.00018 -0.00018 -0.00020 -0.00021 -0.00013 -0.00017 -0.00009 0.00009 0.00011 0.00005 0.00007 0.00004 0.00000 0.00007 0.00003 0.00007 -0.00011 0.00005 -0.00014 -0.00012 -0.00004 0.00006 0.00013 -0.00013 -0.00012 -0.00009 -0.00007 0.00006 0.00005 -0.00001 -0.00002 -0.00035 -0.00027 -0.00056 -0.00055 -0.00046 -0.00075 3.59136 2.82515 2.63460 2.37508 2.39731 2.69428 2.60207 1.94120 2.91874 2.92060 2.09403 2.09576 2.89879 2.09331 2.09816 2.91760 2.09620 2.09675 2.08781 2.08472 2.09066 2.09063 2.08923 2.83005 2.67624 2.67862 2.67729 2.06056 2.68544 2.66433 2.06764 2.66315 2.07380 2.06880 2.89745 2.07809 2.07811 2.05744 2.24046 2.03313 2.00960 1.96713 1.90838 1.91165 1.90442 1.91287 1.85606 1.98801 1.91853 1.91414 1.90361 1.87274 1.86217 1.96780 1.90568 1.90787 1.91207 1.91188 1.85512 1.91483 1.89298 1.82407 1.95343 1.94809 1.92530 1.93683 1.93608 1.94644 1.87725 1.88223 1.88228 2.11801 2.05278 2.11240 2.16000 1.94999 2.17318 2.07766 2.10091 2.10462 2.14484 2.04298 2.09536 2.08400 2.07492 2.12427 2.09809 2.09227 2.09282 2.09886 2.09704 2.08729 2.20667 2.02878 2.04774 2.01890 1.84843 1.84841 1.91097 1.91107 1.92384 1.93450 -0.20402 -2.25779 0.01978 -3.12798 0.01859 -3.12385 -3.12481 0.01593 -0.00025 3.14117 -3.14006 0.00137 -3.11480 1.02624 -1.01589 1.04709 -1.09506 -3.13719 -0.98037 -3.12252 1.11854 -3.13540 -1.00582 1.01687 -1.01185 1.11773 3.14042 1.01405 -3.13956 -1.11687 -1.16876 0.93345 3.10103 0.98153 3.08374 -1.03187 2.99240 -1.18857 0.97901 -1.04620 1.03956 3.13805 3.11101 -1.08642 1.01207 1.08245 -3.11498 -1.01649 0.01276 -3.13506 -3.12950 0.00587 -3.14009 0.00025 0.00219 -3.14066 3.14034 -0.00021 -0.00191 3.14072 3.13963 -0.00109 -0.00070 -3.14142 -3.14105 0.00128 -0.00028 -3.14114 0.00051 -3.14100 3.14103 -0.00047 0.00057 -3.14111 3.14143 -0.00025 3.13969 1.05367 -1.05741 -0.00175 -2.08777 2.08433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.002670 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.236787e-08 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 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 18 19 19 19 9 12 12 18 14 18 35 7 8 20 21 9 22 23 10 24 25 26 27 28 29 30 12 13 15 14 31 16 17 32 17 33 34 19 36 37 1.9002 1.4949 1.3942 1.2569 1.2686 1.4257 1.377 1.0272 1.5445 1.5455 1.1081 1.109 1.534 1.1077 1.1103 1.5439 1.1093 1.1096 1.1048 1.1032 1.1063 1.1063 1.1056 1.4976 1.4162 1.4175 1.4168 1.0904 1.4211 1.4099 1.0941 1.4093 1.0974 1.0948 1.5333 1.0997 1.0997 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 14 18 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 2 2 2 7 7 26 8 8 8 28 28 29 12 12 13 2 2 3 11 11 14 5 5 13 11 11 17 14 14 17 15 15 16 4 4 5 1 1 1 18 18 36 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 12 18 35 35 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 13 15 15 3 11 11 14 31 31 13 16 16 17 32 32 17 33 33 16 34 34 5 19 19 18 36 37 36 37 37 117.8868 128.3707 116.4925 115.1367 112.7099 109.3377 109.5257 109.1188 109.5994 106.3473 113.8962 109.9241 109.6726 109.0717 107.303 106.6974 112.7461 109.1875 109.3134 109.5521 109.5431 106.2918 109.7063 108.4614 104.5163 111.922 111.6199 110.309 110.9709 110.9287 111.5213 107.5597 107.8445 107.8488 121.3493 117.6178 121.0328 123.756 111.7257 124.5172 119.0418 120.3733 120.5849 122.8906 117.0572 120.0522 119.4031 118.8835 121.7133 120.2142 119.8752 119.9105 120.2558 120.1513 119.5929 126.4366 116.2375 117.3259 115.6781 105.9157 105.9196 109.4784 109.4859 110.2256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 18 18 35 35 14 14 35 35 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 13 13 15 15 12 12 15 15 12 12 13 13 11 11 31 31 5 5 13 13 11 11 32 32 14 14 33 33 4 4 4 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 9 9 9 12 12 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 7 26 27 3 11 13 16 13 16 4 19 4 19 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 14 31 14 31 17 32 17 32 5 16 5 16 17 33 17 33 16 34 16 34 15 34 15 34 1 36 37 1 36 110.8776 -11.647 -129.3198 1.115 -179.2428 1.0583 -179.0007 -179.0333 0.9078 -0.0174 179.9605 -179.9269 0.051 -178.4903 58.7759 -58.2337 59.9656 -62.7682 -179.7778 -56.1982 -178.9319 64.0584 -179.6474 -57.6333 58.2601 -57.9793 64.0349 179.9283 58.1019 -179.884 -63.9906 -66.9904 53.4557 177.6465 56.2087 176.6548 -59.1544 171.43 -68.1239 56.0668 -59.9331 59.5721 179.808 178.2586 -62.2362 57.9996 62.0298 -178.4649 -58.2291 0.7427 -179.6184 -179.2973 0.3416 -179.9186 0.0081 0.1229 -179.9505 179.9263 -0.012 -0.1136 179.9481 179.8836 -0.0558 -0.0429 -179.9823 -179.9621 0.0758 -0.0193 -179.9814 0.0364 -179.9593 179.9729 -0.0228 0.0291 -179.9751 179.9913 -0.013 179.911 60.3862 -60.5536 -0.0692 -119.594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.60769999999985 AuxInfo=1/0/N:10,8,6,7,17,15,16,9,13,19,11,14,18,12,1,5,4,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s8;;s2s3s11;s11;s5s13;s11;s14;s15s16;s4s5;s1s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s15;s16;s17;s5;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.536265 0.000000 8.940047 2.262633 0.000000 3.756073 4.225765 6.022743 0.000000 3.026048 5.032167 6.119718 2.309563 0.000000 10.434728 3.327920 3.201927 6.863146 7.773766 0.000000 9.363455 2.434623 3.374593 5.696376 6.927889 1.533042 0.000000 11.105179 4.566246 4.496329 7.500244 8.468518 1.534209 2.536247 0.000000 8.798220 1.465395 2.724981 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5.819452 6.894394 4.963233 7.172991 1.417464 2.493979 2.466709 2.834830 0.000000 4.916483 5.026641 5.109162 4.412551 2.428057 7.117580 7.217343 8.228285 6.503943 8.532892 2.815945 4.312812 2.458305 1.421090 2.444621 0.000000 6.325673 4.835303 4.284252 5.414072 3.729551 6.763922 7.007948 7.969439 6.210947 8.167555 2.441181 3.793528 2.839799 2.453814 1.409907 1.409272 0.000000 2.913206 5.161136 6.695699 1.268594 1.376958 7.252879 6.848447 8.051727 6.464280 8.777140 4.462933 5.468314 3.051891 2.523091 5.260089 3.750445 4.965177 0.000000 1.900200 6.643974 8.228930 2.383320 2.487049 8.621943 8.191641 9.293942 7.889432 10.004549 5.975772 7.000815 4.572643 3.866078 6.683487 4.883502 6.214928 1.533302 0.000000 9.106763 2.754289 3.265817 5.771696 6.372560 1.108114 2.178770 2.176770 2.829799 2.796379 3.826552 2.994790 4.296303 5.477625 4.720761 6.135219 5.811117 6.471296 7.857119 0.000000 10.732410 3.457600 3.325441 7.253422 7.900240 1.109029 2.181881 2.183668 2.804078 2.805245 4.857316 3.623492 5.613397 6.892111 5.614940 7.445783 6.888718 8.021929 9.448582 1.774725 0.000000 9.070170 2.682917 4.473359 5.135147 6.595987 2.186038 1.107725 2.814537 2.165793 4.250746 4.787554 3.867080 4.762879 6.052992 6.078661 7.118483 7.125704 6.210124 7.453870 2.533900 3.100049 0.000000 10.711763 3.415243 4.533886 6.766231 8.093971 2.184720 1.110295 2.807376 2.144536 4.248329 5.661718 4.388533 5.992338 7.371932 6.813631 8.290461 8.045665 7.822729 9.124631 3.097583 2.543419 1.779480 0.000000 10.117683 4.612740 5.684930 6.626159 7.808742 2.178506 2.794869 1.109254 4.239178 2.181860 6.097438 5.327160 6.176858 7.270944 7.123099 8.151047 8.082541 7.523085 8.657174 2.529786 3.096135 2.580362 3.123829 0.000000 11.607467 5.071421 5.726605 7.955416 9.104110 2.180358 2.801908 1.109550 4.229282 2.181965 6.798787 5.711601 7.162313 8.394476 7.751463 9.184396 8.895393 8.897461 10.128445 3.092365 2.539166 3.141543 2.578936 1.775409 0.000000 10.083077 2.121689 2.316914 6.456800 7.179034 2.817258 2.199837 4.261353 1.104830 5.280954 3.992602 2.514318 4.758910 6.153712 4.932951 6.801263 6.283862 7.274853 8.745807 3.136367 2.587505 3.101259 2.558896 4.790296 4.457803 0.000000 9.410619 2.068493 3.616186 5.527186 6.740454 3.539081 2.194814 4.762711 1.103189 6.083243 4.367701 3.193867 4.622557 6.006271 5.599133 6.953162 6.778573 6.527963 7.878477 3.847684 3.810990 2.519512 2.473417 4.921216 4.900166 1.812112 0.000000 11.930374 5.753607 5.518199 8.785970 9.324367 2.839365 4.277833 2.197814 5.311340 1.106334 6.702902 5.799270 7.351688 8.414154 7.238928 8.847840 8.312195 9.456860 10.756613 3.160460 2.619624 4.816961 4.474502 3.108021 2.547209 5.207121 6.286814 0.000000 10.476467 5.348853 5.471485 7.594702 8.054850 2.835883 4.271584 2.197262 5.317050 1.106310 5.983157 5.415848 6.387204 7.284494 6.554534 7.760770 7.427709 8.167703 9.374789 2.606496 3.162831 4.468079 4.809844 2.547903 3.107843 5.493532 6.301354 1.785056 0.000000 11.860041 6.473832 6.772080 8.762314 9.538858 3.536768 4.770494 2.204184 6.089314 1.105571 7.524071 6.772630 7.876638 8.856247 8.208960 9.446054 9.147863 9.479021 10.617682 3.812264 3.822979 4.939623 4.936231 2.529206 2.530658 6.272723 6.952449 1.787703 1.787733 0.000000 5.571198 2.399060 4.022321 2.235084 2.757945 4.811738 4.375537 5.906731 3.787967 6.741693 2.180886 2.767404 1.090397 2.183638 3.453439 3.450112 3.930180 2.783520 4.295404 4.101485 5.441218 4.018236 5.391037 5.653486 6.695613 4.517181 4.020820 7.244601 6.286110 7.612955 0.000000 8.233448 4.033321 2.530672 6.382702 5.353034 5.604923 5.960987 6.946742 5.075301 7.122821 2.169018 2.665837 3.446303 3.928644 1.094147 3.446459 2.192451 6.334411 7.771607 4.832921 5.417758 6.403616 6.873334 7.338291 7.742755 4.806560 5.785755 7.020613 6.565946 8.189786 4.341316 0.000000 4.459317 6.097059 6.184706 4.912476 2.635530 8.142636 8.263864 9.190866 7.581632 9.434132 3.913359 5.410154 3.451199 2.185739 3.437632 1.097414 2.175485 4.009749 4.849578 7.134339 8.493877 8.110606 9.344472 9.062981 10.173877 7.897230 8.002914 9.776486 8.605049 10.307036 4.356848 4.355372 0.000000 6.923997 5.815696 4.950826 6.446760 4.597055 7.589360 7.937798 8.777201 7.132577 8.842384 3.436820 4.669158 3.934535 3.443083 2.176443 2.169871 1.094760 5.901332 7.049053 6.635625 7.615199 8.121550 8.957115 8.953416 9.708095 7.096707 7.732573 8.904409 8.067078 9.818738 5.024925 2.534999 2.497125 0.000000 2.385196 6.065413 6.975419 3.223816 1.027242 8.195510 8.049052 9.091450 7.522589 9.567191 4.537722 5.897669 3.389379 2.096323 4.773686 2.554017 3.960299 2.037870 2.554016 7.259900 8.804820 7.601736 9.101501 8.706480 10.036639 8.129833 7.744964 10.129372 8.803329 10.331957 3.769328 5.852113 2.309550 4.642386 0.000000 2.442565 6.980260 8.665455 2.694334 3.199292 8.616515 8.246164 9.112539 8.147166 9.785455 6.492716 7.431844 5.096862 4.505681 7.263313 5.554260 6.854214 2.164449 1.099689 7.870515 9.519474 7.419932 9.156804 8.377566 9.946512 9.061370 8.175922 10.616664 9.153444 10.299116 4.718158 8.337526 5.544023 7.701075 3.308573 0.000000 2.442613 6.959813 8.657590 2.695556 3.198596 9.116786 8.514270 9.832482 8.127842 10.666663 6.486921 7.421362 5.089602 4.505412 7.263524 5.560652 6.859653 2.164535 1.099677 8.437199 9.941396 7.755908 9.378697 9.189956 10.593074 9.006717 7.967543 11.412392 10.114484 11.289997 4.704185 8.337678 5.555507 7.709705 3.307824 1.804096 0.000000 0.4601145 0.1352375 0.1193698 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= 220 220 220 220 220 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 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= 11935 NPrTT= 59792 LenC2= 10005 LenP2D= 31135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.45D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1283.22010576606 -1283.09910472968 0.121001036382 -1283.46661306178 -0.367508332105 -1283.49670118560 -0.030088123812 -1283.63555564118 -0.138854455581 -1283.64306899366 -0.007513352479 -1283.64401249592 -0.000943502262 -1283.64429223170 -0.000279735777 -1283.64431938121 -0.000027149510 -1283.64437069922 -0.000051318018 -1283.64436876190 0.000001937326 -1283.64437136280 -0.000002600903 -1283.64437133861 0.000000024185 -1283.64437139611 -0.000000057491 -1283.64437140045 -0.000000004343 -1283.64437140060 -0.000000000148 -1283.64437140059 0.000000000009 -1283.64437140061 -0.000000000024 -1283.64437140 18 1.279263267353e+03 -5.977185388178e+03 1.933284333657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.97310021e-01 -7.00392387e-01 -3.44291831e-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 17 8 8 8 7 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 1 1 1 1 0.043576753 0.015080984 0.007164222 0.012363643 -0.009508183 0.009849711 -0.034743997 0.046397855 -0.037669183 -0.065793896 -0.005551492 0.030087278 -0.006059972 0.002850973 0.000316332 0.002488912 -0.001278375 -0.005151697 -0.005211280 -0.002069771 0.002080804 -0.000624918 -0.000250595 0.000283586 0.002475475 -0.003200990 0.015120302 -0.002681874 -0.002519987 -0.004145587 -0.008058478 0.006430844 -0.002794607 0.036671567 -0.031977957 0.024136686 -0.006995030 -0.010242831 0.012654167 0.011313134 -0.012817049 0.005015457 -0.004197463 0.008551782 -0.006807579 0.002935828 -0.002411009 0.000924816 0.003764351 0.007201012 -0.007678310 0.057369272 0.006664832 -0.033607460 -0.031372628 -0.028761533 0.001806580 -0.002857049 -0.002986876 0.001624920 -0.001819048 0.000163902 0.001311807 -0.000164445 0.002474702 0.001493550 -0.001827241 0.000756771 0.000240828 0.001521061 0.000033376 0.000101558 -0.000958794 -0.000313348 0.001544536 -0.002468636 -0.000608822 -0.000181013 -0.006095162 0.001312548 -0.000411808 -0.004425143 0.004454484 0.002755329 0.004589105 0.002689201 -0.003360440 -0.003751753 -0.004734455 -0.004109451 0.004791868 0.005026785 -0.006604446 -0.001624891 0.000475065 0.000162333 0.005473010 -0.001946551 -0.000734379 0.001698079 0.001626510 -0.001998839 -0.000189394 -0.001992390 0.003707364 0.000318379 0.004126197 0.000804450 0.000570652 0.006854392 -0.007931821 0.065793896 0.014617790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1283.66830879086 -1283.66832312332 -0.000014332460 -1283.66832303645 0.000000086863 -1283.66832315308 -0.000000116624 -1283.66832316589 -0.000000012814 -1283.66832316844 -0.000000002551 -1283.66832316861 -0.000000000165 -1283.66832316865 -0.000000000040 -1283.66832316864 0.000000000005 -1283.66832317 9 1.278328513337e+03 -5.940225373059e+03 1.915267114197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 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 N 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 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 0.74384 1.22403 0.97425 1.01171 1.08463 0.92632 1.78638 1.80220 1.79864 0.22904 0.22774 0.22807 0.70975 0.91152 0.86632 0.67271 0.98117 0.89734 1.13238 0.85929 0.94708 0.90848 1.07235 1.19161 1.15440 0.27891 0.39168 0.34634 1.13253 0.85916 0.97381 0.86076 1.20857 1.05434 1.11374 0.37705 0.28328 0.39529 1.13255 0.85916 0.97611 0.86715 1.05045 1.23116 1.08763 0.25264 0.42418 0.36076 1.15913 0.83112 0.82485 0.73889 1.02547 1.01635 1.08332 0.22887 0.21027 0.32524 1.17430 0.81427 0.72524 0.61084 0.90289 0.89656 0.85771 0.14769 0.13395 0.06668 1.17429 0.81423 0.72697 0.61120 0.89376 0.89194 0.87746 0.12854 0.14495 0.09270 1.17431 0.81428 0.72402 0.61076 0.89471 0.89099 0.86419 0.15473 0.15635 0.06361 1.17444 0.81410 0.74616 0.64503 0.69159 0.96088 0.92290 0.05504 0.14288 0.16188 1.17426 0.81437 0.72479 0.68578 0.91676 0.91682 0.86606 0.22999 0.22859 0.13785 1.17435 0.81385 0.75321 0.48330 0.87185 0.89110 0.84499 -0.04819 -0.11994 0.06489 1.17461 0.81380 0.80288 0.25258 0.88944 0.79968 0.76021 0.09681 0.11593 0.12506 1.17433 0.81389 0.74897 0.61095 0.88713 0.89346 0.84480 0.11364 0.15101 0.21236 1.17438 0.81406 0.76460 0.30380 0.90656 0.81338 0.85489 -0.15526 -0.02380 0.04236 1.17439 0.81402 0.75357 0.57046 0.89955 0.89578 0.81384 0.09728 0.19083 0.16963 1.17436 0.81409 0.75019 0.56269 0.91082 0.88040 0.82868 0.19179 0.15347 0.18286 1.17440 0.81414 0.75604 0.51858 0.90043 0.87671 0.83269 0.03022 0.08703 0.19938 1.17452 0.81422 0.79234 0.22408 0.85799 0.84453 0.78835 0.01689 0.10129 0.14295 1.17448 0.81398 0.73575 0.83900 0.71941 0.94917 0.92548 0.07872 0.20911 0.22385 0.51367 0.28344 0.51248 0.29189 0.51128 0.27280 0.51009 0.29716 0.51382 0.29126 0.51403 0.29605 0.50775 0.25632 0.51538 0.26008 0.51073 0.27775 0.51063 0.27771 0.51147 0.27392 0.50118 0.15755 0.50970 0.21438 0.51443 0.25294 0.51493 0.25027 0.48446 0.19213 0.50396 0.19695 0.50393 0.19680 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 Cl O O O N 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 H H H H -0.075649 -0.282529 -0.258522 -0.241783 -0.443513 -0.330138 -0.356040 -0.347957 -0.314909 -0.695253 0.270595 0.168990 -0.450538 0.505027 -0.379354 -0.449356 -0.189622 0.242846 -0.668949 0.202891 0.195632 0.215912 0.192747 0.194922 0.189912 0.235931 0.224545 0.211518 0.211662 0.214608 0.341267 0.275920 0.232626 0.234795 0.323405 0.299096 0.299265 0.00000 5.94042270e-01 -4.74975834e-01 -1.29479264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5099 -1.2073 -0.3291 1.9610 -106.2510 -123.3913 -117.8395 3.1539 -6.5196 -1.3340 9.5763 -7.5640 -2.0122 3.1539 -6.5196 -1.3340 -161.4087 81.3664 -47.2346 -21.8290 56.4093 -11.7636 -36.7756 47.0763 -17.4165 -25.9016 -8303.9136 -2713.1155 -1148.6279 1119.0226 -551.5048 976.0511 235.0192 -425.2475 288.4311 -1913.6110 -1484.8510 -611.0766 57.6990 -116.2215 282.7758 0 -1283.6683232 3.687E-9 2.184E-5 7.119712,-5.6236751,-1.4960369,2.3448621,-4.847161,-0.9918247 C01 [X(C14H18Cl1N1O3)] 0.5940423 -0.4749758 -0.1294793 @ 0.000081287 0.000002858 -0.000036010 0.000048918 0.000020560 -0.000008168 0.000038272 -0.000059601 0.000024988 0.000024206 0.000018226 -0.000026281 0.000015297 0.000000910 -0.000005828 0.000010791 0.000000531 0.000005031 0.000005783 0.000008052 -0.000008705 -0.000001680 -0.000003675 -0.000014773 -0.000037163 -0.000014071 -0.000004616 0.000001015 0.000003987 0.000011657 0.000025896 -0.000023210 -0.000008462 -0.000089678 0.000054641 0.000013290 0.000008338 0.000001926 -0.000008093 -0.000013165 0.000032011 0.000007534 -0.000009561 0.000001010 0.000012774 0.000009772 -0.000010727 0.000011185 -0.000003210 0.000008809 -0.000000414 -0.000031328 -0.000034513 0.000025263 -0.000108539 0.000011979 0.000024882 -0.000009075 -0.000002790 -0.000002227 0.000001247 -0.000002543 -0.000000122 -0.000001388 -0.000002392 -0.000000849 -0.000002766 -0.000004696 0.000008681 -0.000000430 -0.000007625 -0.000000691 0.000002535 -0.000003060 -0.000003093 -0.000004286 -0.000008608 0.000005251 0.000003184 -0.000013256 0.000002341 0.000000469 -0.000002156 -0.000002138 0.000000603 0.000002318 -0.000004524 0.000002047 -0.000001298 -0.000008095 -0.000002973 -0.000001208 0.000000189 0.000001865 0.000003948 0.000006804 -0.000003410 0.000009674 -0.000000104 -0.000003534 0.000005279 0.000004939 -0.000004332 0.000013931 -0.000010368 0.000021223 0.000001332 -0.000008004 0.000023769 -0.000006558 -0.000003242 265.60769999999985 AuxInfo=1/0/N:10,8,6,7,17,15,16,9,13,19,11,14,18,12,1,5,4,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s8;;s2s3s11;s11;s5s13;s11;s14;s15s16;s4s5;s1s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s15;s16;s17;s5;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239326 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.60769999999985 0 1 AuxInfo=1/0/N:10,8,6,7,17,15,16,9,13,19,11,14,18,12,1,5,4,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s8;;s2s3s11;s11;s5s13;s11;s14;s15s16;s4s5;s1s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s15;s16;s17;s5;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15914.inp" -scrdir="/scratch/" chk=000239326-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 000239326 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 35 16 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 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| 0.000117 0.000037 0.102652 0.028300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.415783e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.9613975005 234 540 234 75 75 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 0 265.60769999999985 AuxInfo=1/0/N:10,8,6,7,17,15,16,9,13,19,11,14,18,12,1,5,4,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s8;;s2s3s11;s11;s5s13;s11;s14;s15s16;s4s5;s1s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s15;s16;s17;s5;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.969259 0.000000 9.201655 2.339028 0.000000 4.078836 4.395440 6.250515 0.000000 3.028560 5.091572 6.173880 2.362268 0.000000 9.984438 3.084930 3.646736 6.423678 7.266915 0.000000 9.717140 2.476807 3.780203 5.854102 7.051730 1.544545 0.000000 10.694169 4.491922 5.151424 7.192684 8.189630 1.545500 2.572420 0.000000 9.333425 1.494948 2.805584 5.548571 6.531152 2.580370 1.533997 3.953380 0.000000 11.228975 5.491292 5.671398 8.077522 8.755705 2.572459 3.951661 1.543944 5.152637 0.000000 6.795960 2.394214 2.440404 4.303879 3.770494 4.641352 4.640711 5.975041 3.790544 6.502585 0.000000 8.050745 1.394223 1.256881 4.993830 5.036601 3.555070 3.459949 5.033200 2.475577 5.709570 1.497551 0.000000 5.511561 2.751818 3.704395 2.937064 2.496746 5.134687 4.939583 6.306691 4.243795 6.949419 1.416215 2.540688 0.000000 4.393423 4.168522 4.880173 3.017001 1.425730 6.402460 6.305128 7.473897 5.660394 7.976842 2.441506 3.827572 1.416769 0.000000 7.150534 3.693363 2.875327 5.378695 4.258926 5.586315 5.819452 6.894395 4.963234 7.172992 1.417463 2.493979 2.466708 2.834829 0.000000 4.916483 5.026640 5.109162 4.412551 2.428056 7.117580 7.217343 8.228285 6.503943 8.532892 2.815944 4.312812 2.458305 1.421090 2.444621 0.000000 6.325673 4.835302 4.284251 5.414072 3.729551 6.763922 7.007948 7.969439 6.210947 8.167555 2.441181 3.793528 2.839798 2.453814 1.409907 1.409272 0.000000 2.913207 5.161136 6.695699 1.268594 1.376958 7.252878 6.848447 8.051727 6.464280 8.777139 4.462933 5.468313 3.051891 2.523090 5.260088 3.750445 4.965177 0.000000 1.900200 6.643975 8.228931 2.383320 2.487050 8.621944 8.191641 9.293943 7.889432 10.004550 5.975772 7.000816 4.572644 3.866078 6.683487 4.883502 6.214929 1.533303 0.000000 9.106763 2.754289 3.265817 5.771696 6.372559 1.108115 2.178769 2.176771 2.829800 2.796379 3.826552 2.994790 4.296303 5.477624 4.720761 6.135218 5.811116 6.471295 7.857119 0.000000 10.732410 3.457600 3.325442 7.253422 7.900241 1.109029 2.181881 2.183669 2.804079 2.805245 4.857317 3.623492 5.613397 6.892112 5.614941 7.445783 6.888717 8.021929 9.448582 1.774726 0.000000 9.070170 2.682917 4.473360 5.135147 6.595987 2.186037 1.107724 2.814538 2.165793 4.250747 4.787554 3.867080 4.762879 6.052992 6.078661 7.118483 7.125704 6.210124 7.453870 2.533900 3.100049 0.000000 10.711763 3.415244 4.533887 6.766232 8.093972 2.184719 1.110295 2.807377 2.144537 4.248328 5.661719 4.388533 5.992338 7.371932 6.813632 8.290461 8.045665 7.822729 9.124632 3.097584 2.543419 1.779480 0.000000 10.117684 4.612741 5.684931 6.626158 7.808742 2.178506 2.794868 1.109254 4.239179 2.181860 6.097439 5.327160 6.176858 7.270944 7.123099 8.151046 8.082541 7.523084 8.657174 2.529786 3.096135 2.580363 3.123829 0.000000 11.607468 5.071421 5.726606 7.955416 9.104110 2.180358 2.801908 1.109550 4.229282 2.181965 6.798787 5.711600 7.162313 8.394476 7.751464 9.184396 8.895393 8.897461 10.128445 3.092366 2.539166 3.141543 2.578935 1.775410 0.000000 10.083077 2.121689 2.316914 6.456800 7.179034 2.817258 2.199838 4.261354 1.104830 5.280954 3.992602 2.514317 4.758910 6.153711 4.932951 6.801263 6.283861 7.274853 8.745807 3.136367 2.587505 3.101259 2.558897 4.790296 4.457802 0.000000 9.410619 2.068493 3.616186 5.527186 6.740454 3.539081 2.194815 4.762711 1.103188 6.083243 4.367701 3.193866 4.622557 6.006271 5.599133 6.953162 6.778572 6.527963 7.878477 3.847684 3.810990 2.519511 2.473418 4.921217 4.900166 1.812112 0.000000 11.930374 5.753608 5.518199 8.785970 9.324367 2.839365 4.277832 2.197814 5.311340 1.106335 6.702902 5.799270 7.351688 8.414154 7.238929 8.847840 8.312195 9.456860 10.756614 3.160460 2.619624 4.816961 4.474501 3.108021 2.547208 5.207121 6.286814 0.000000 10.476468 5.348853 5.471485 7.594702 8.054851 2.835883 4.271584 2.197262 5.317050 1.106310 5.983157 5.415848 6.387204 7.284494 6.554535 7.760770 7.427708 8.167703 9.374789 2.606497 3.162831 4.468080 4.809844 2.547903 3.107843 5.493532 6.301354 1.785057 0.000000 11.860041 6.473831 6.772080 8.762314 9.538858 3.536768 4.770492 2.204182 6.089314 1.105570 7.524071 6.772629 7.876638 8.856246 8.208960 9.446053 9.147862 9.479020 10.617682 3.812264 3.822979 4.939623 4.936230 2.529205 2.530658 6.272723 6.952448 1.787703 1.787733 0.000000 5.571197 2.399060 4.022321 2.235083 2.757944 4.811738 4.375538 5.906732 3.787968 6.741693 2.180886 2.767405 1.090397 2.183637 3.453439 3.450112 3.930180 2.783519 4.295404 4.101484 5.441219 4.018237 5.391038 5.653486 6.695613 4.517181 4.020820 7.244602 6.286110 7.612955 0.000000 8.233449 4.033321 2.530671 6.382702 5.353035 5.604924 5.960987 6.946742 5.075301 7.122821 2.169018 2.665837 3.446302 3.928644 1.094148 3.446459 2.192451 6.334411 7.771607 4.832920 5.417758 6.403615 6.873334 7.338291 7.742754 4.806560 5.785755 7.020612 6.565946 8.189785 4.341316 0.000000 4.459317 6.097058 6.184705 4.912475 2.635529 8.142636 8.263863 9.190866 7.581632 9.434131 3.913358 5.410154 3.451198 2.185738 3.437631 1.097414 2.175486 4.009748 4.849578 7.134338 8.493877 8.110605 9.344472 9.062980 10.173877 7.897229 8.002913 9.776486 8.605049 10.307035 4.356847 4.355372 0.000000 6.923998 5.815696 4.950826 6.446760 4.597056 7.589361 7.937798 8.777201 7.132578 8.842385 3.436820 4.669159 3.934535 3.443083 2.176443 2.169871 1.094761 5.901332 7.049054 6.635625 7.615200 8.121550 8.957115 8.953415 9.708095 7.096707 7.732573 8.904410 8.067079 9.818737 5.024925 2.534999 2.497126 0.000000 2.385196 6.065412 6.975418 3.223816 1.027241 8.195510 8.049052 9.091450 7.522589 9.567191 4.537721 5.897669 3.389379 2.096323 4.773686 2.554017 3.960299 2.037870 2.554016 7.259899 8.804820 7.601736 9.101501 8.706480 10.036638 8.129833 7.744964 10.129372 8.803329 10.331957 3.769327 5.852113 2.309550 4.642387 0.000000 2.442565 6.980260 8.665456 2.694335 3.199292 8.616516 8.246164 9.112539 8.147166 9.785455 6.492716 7.431844 5.096862 4.505681 7.263313 5.554260 6.854214 2.164449 1.099689 7.870514 9.519475 7.419932 9.156804 8.377566 9.946512 9.061370 8.175922 10.616665 9.153444 10.299116 4.718158 8.337526 5.544023 7.701075 3.308573 0.000000 2.442613 6.959813 8.657590 2.695556 3.198596 9.116786 8.514271 9.832483 8.127842 10.666663 6.486921 7.421362 5.089602 4.505411 7.263523 5.560652 6.859653 2.164536 1.099677 8.437199 9.941396 7.755908 9.378698 9.189956 10.593074 9.006717 7.967543 11.412393 10.114484 11.289997 4.704184 8.337678 5.555506 7.709705 3.307824 1.804096 0.000000 C14H18ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:10,8,6,7,17,15,16,9,13,19,11,14,18,12,1,5,4,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s8;;s2s3s11;s11;s5s13;s11;s14;s15s16;s4s5;s1s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s15;s16;s17;s5;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4601145 0.1352375 0.1193698 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= 11935 NPrTT= 59792 LenC2= 10005 LenP2D= 31135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.45D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1283.24352903321 -1282.83524529161 0.408283741593 -1283.42134267811 -0.586097386499 -1283.52813201122 -0.106789333104 -1283.63172536325 -0.103593352029 -1283.66055645486 -0.028831091616 -1283.66717572549 -0.006619270629 -1283.66815489626 -0.000979170769 -1283.66824984466 -0.000094948399 -1283.66826185499 -0.000012010331 -1283.66832691566 -0.000065060673 -1283.66832200138 0.000004914285 -1283.66832770110 -0.000005699723 -1283.66832773481 -0.000000033711 -1283.66832782183 -0.000000087018 -1283.66832782569 -0.000000003863 -1283.66832782621 -0.000000000517 -1283.66832782628 -0.000000000071 -1283.66832782628 0.000000000001 -1283.66832783 19 1.278328504252e+03 -5.940225304954e+03 1.915267075376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501079. 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= 27495 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= 1.19D-14 1.00D-09 XBig12= 3.79D+02 9.59D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.91D+02 3.58D+00. 111 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.16D-01 9.51D-02. 111 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.58D-04 3.39D-03. 72 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.24D-07 6.50D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.11D-11 4.63D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.74D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 528 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.534 10.114 189.302 -22.649 29.351 129.903 390.984 22.126 366.628 -63.701 88.805 216.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2593.600S Mon Feb 5 02:46:14 2018 -100.71726 -18.80100 -18.76365 -18.75604 -14.06411 -10.03348 -10.02755 -9.98285 -9.97331 -9.94914 -9.93335 -9.93000 -9.92451 -9.91840 -9.91750 -9.89697 -9.88716 -9.88532 -9.87676 -9.19588 -7.02137 -7.00863 -7.00746 -1.00179 -0.97698 -0.92563 -0.88767 -0.80007 -0.78638 -0.72854 -0.71161 -0.69963 -0.67980 -0.66220 -0.62533 -0.60030 -0.58652 -0.55332 -0.53292 -0.52457 -0.51122 -0.48945 -0.46374 -0.44988 -0.44915 -0.43812 -0.42359 -0.41722 -0.40843 -0.39801 -0.39130 -0.38911 -0.38691 -0.38205 -0.36844 -0.36380 -0.35838 -0.35721 -0.33903 -0.33343 -0.32701 -0.31850 -0.30765 -0.29388 -0.29070 -0.28852 -0.28352 -0.28124 -0.27555 -0.27405 -0.24905 -0.24293 -0.23040 -0.22724 -0.21633 -0.08937 -0.06897 -0.05586 -0.02603 0.00744 0.05442 0.05845 0.07311 0.08713 0.09581 0.10260 0.10366 0.10503 0.12079 0.12993 0.13113 0.14240 0.14635 0.14921 0.15247 0.15792 0.16550 0.16657 0.17317 0.17530 0.18286 0.18540 0.18797 0.20299 0.20552 0.21322 0.21684 0.22689 0.23699 0.24021 0.24176 0.24438 0.25851 0.26016 0.26734 0.27107 0.27698 0.27778 0.28520 0.28850 0.29118 0.29285 0.30319 0.31340 0.31797 0.32186 0.33374 0.34625 0.35106 0.35447 0.35869 0.35933 0.37100 0.37422 0.37802 0.39240 0.39628 0.39840 0.40572 0.42235 0.43037 0.43841 0.44221 0.46201 0.46651 0.47391 0.48257 0.49013 0.49338 0.49940 0.51777 0.54197 0.55368 0.57534 0.59149 0.60844 0.61188 0.61838 0.63197 0.64147 0.65464 0.68129 0.68288 0.69637 0.72557 0.74556 0.76888 0.77414 0.78367 0.81597 0.82340 0.83878 0.85729 0.86154 0.87390 0.89727 0.90707 0.91578 0.92827 0.94879 0.95905 0.97377 0.98578 0.99143 1.01215 1.01960 1.02660 1.03714 1.05668 1.08787 1.10111 1.10555 1.11049 1.12946 1.14324 1.15222 1.16359 1.16884 1.19464 1.21082 1.23363 1.25165 1.27252 1.29546 1.37608 1.39674 1.43789 1.47653 1.65885 1.71492 1.77969 5.87209 5.89249 5.90921 8.68075 22.27161 22.37844 22.48194 22.49837 22.54436 22.56111 22.56364 22.59753 22.62142 22.65099 22.66146 22.67664 22.70173 22.76951 31.47736 41.52105 41.53193 41.56470 217.56013 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 Cl O O O N 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 H H H H -0.075631 -0.282554 -0.258559 -0.241858 -0.443632 -0.330063 -0.356174 -0.347923 -0.314770 -0.695232 0.270615 0.169042 -0.450803 0.505136 -0.379230 -0.449451 -0.189581 0.243049 -0.669016 0.202856 0.195597 0.215930 0.192757 0.194913 0.189902 0.235885 0.224540 0.211511 0.211653 0.214604 0.341370 0.275890 0.232666 0.234772 0.323406 0.299099 0.299284 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 Cl O O O N C C C C C C C C C C C C C C -0.075631 -0.282554 -0.258559 -0.241858 -0.120226 0.068390 0.052513 0.036892 0.145655 -0.057464 0.270615 0.169042 -0.109433 0.505136 -0.103340 -0.216784 0.045191 0.243049 -0.070633 0.00000 -6.91274548e-01 -2.06434230e-01 2.73472185e-01 2.33533770e+02 1.01136340e+01 1.89301949e+02 -2.26487147e+01 2.93512330e+01 1.29903437e+02 -8.0747 -3.2713 0.0004 0.0011 0.0012 4.1790 9.9730 23.3649 30.2197 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 9.2592 23.2790 30.0833 36.1574 49.6248 65.6987 77.8513 89.4521 96.7828 120.2971 126.6882 155.6435 175.1171 203.8938 229.8926 262.2144 280.1727 310.5986 339.9836 349.8762 370.0393 390.9556 430.6580 451.3444 468.6860 508.0113 525.5462 576.9949 645.2478 669.8121 681.3418 690.2357 722.5300 724.1866 741.9743 758.1717 773.1804 822.8384 842.1831 860.5740 904.8522 919.0344 927.2380 930.0867 941.6046 953.2765 968.9818 986.9115 995.2598 1017.2544 1053.2323 1060.9824 1086.8238 1104.2722 1117.7388 1150.1320 1150.7229 1180.3599 1188.7384 1213.2135 1234.3547 1237.1301 1256.9220 1272.6898 1279.2245 1285.3530 1293.3462 1299.7332 1338.5832 1358.9021 1364.7881 1390.2153 1395.5327 1417.6643 1437.1725 1448.4852 1461.0302 1465.5059 1472.2479 1475.4837 1477.4807 1486.2423 1541.1303 1595.6285 1610.9635 1612.6688 1624.6979 2962.2795 2969.1772 2973.6360 2977.1937 3003.0073 3016.3144 3025.7533 3048.3196 3070.4507 3070.7205 3072.3280 3093.5384 3121.1867 3152.2923 3152.8620 3173.7633 3207.2952 3456.7881 4.4641 5.4061 5.3162 1.8698 8.1960 4.1481 3.5691 3.7120 3.6493 7.5089 2.6646 3.4356 4.5648 4.6049 1.1406 3.8839 4.2345 3.8738 6.1729 5.7182 6.8723 2.9995 3.3129 5.1877 4.6321 3.5332 3.6978 3.7357 6.5805 6.2275 6.6027 2.5654 1.7131 1.1699 1.6723 4.0325 1.5034 1.6314 3.1087 1.6363 1.7251 1.7647 4.2089 1.4286 2.6161 2.6575 1.4177 6.2027 1.3525 1.9788 2.5619 3.0748 2.0710 1.5856 2.2679 2.0879 1.1115 1.1571 2.2729 1.4034 1.2862 2.6113 1.1993 1.2193 2.5851 1.2164 1.0774 1.3859 1.4324 1.4226 1.4882 1.2190 8.3979 1.1429 3.2320 1.0816 1.1090 1.0720 2.4349 1.0691 1.0425 1.0789 2.0804 7.1838 7.0475 5.2404 8.2903 1.0587 1.0602 1.0368 1.0601 1.0979 1.0731 1.0853 1.1022 1.0565 1.1007 1.0994 1.1086 1.0895 1.0911 1.1095 1.0978 1.0930 1.0764 0.0002 0.0017 0.0028 0.0014 0.0119 0.0105 0.0127 0.0175 0.0201 0.0640 0.0252 0.0490 0.0825 0.1128 0.0355 0.1573 0.1958 0.2202 0.4204 0.4124 0.5544 0.2701 0.3620 0.6227 0.5995 0.5372 0.6017 0.7328 1.6142 1.6462 1.8059 0.7201 0.5269 0.3615 0.5424 1.3657 0.5295 0.6508 1.2991 0.7140 0.8322 0.8782 2.1321 0.7281 1.3666 1.4229 0.7843 3.5595 0.7893 1.2064 1.6744 2.0393 1.4413 1.1392 1.6694 1.6272 0.8672 0.9499 1.8924 1.2171 1.1546 2.3547 1.1163 1.1636 2.4925 1.1841 1.0619 1.3794 1.5122 1.5478 1.6332 1.3881 9.6361 1.3534 3.9331 1.3370 1.3947 1.3565 3.1095 1.3713 1.3408 1.4041 2.9112 10.7763 10.7759 8.0298 12.8934 5.4735 5.5068 5.4018 5.5362 5.8336 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