Gaussian 09 GINC-KIMIK2073 CBGUSER 000213712 EM64L-G09RevD.01 16-Nov-2017 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 361.65199999999976 0 1 AuxInfo=1/0/N:24,19,21,18,23,16,26,20,14,17,25,10,22,13,15,12,11,1,8,7,9,4,3,2,5,6/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,25.1,26.1/rA:38ClOOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s2s7;s3s10;s8s12;s13;s4s11;s10;s15;s14s16;s14;s17;s17;s9s20;s21;s19;s1s22s23;s8s24;s11;s7;s16;s18;s20;s19;s21;s23;s24;s2;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12142.inp" -scrdir="/scratch/" chk=000213712.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213712 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 35 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 1 2 2 3 3 4 5 6 7 7 7 8 8 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 26 25 11 36 12 38 15 9 9 10 11 28 13 26 22 12 16 15 27 13 14 18 19 17 18 29 20 21 30 24 32 22 31 23 33 25 25 34 26 35 37 1.704 1.4188 0.9967 1.3609 1.0067 1.212 1.2191 1.2141 1.4532 1.4847 1.033 1.3873 1.3286 1.484 1.3923 1.4259 1.5528 1.1179 1.4464 1.4231 1.4296 1.4325 1.4836 1.3704 1.0942 1.4018 1.4069 1.0892 1.3709 1.0904 1.4047 1.1035 1.3936 1.0974 1.4054 1.4014 1.095 1.4352 1.0882 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 10 10 11 13 5 5 6 7 7 12 2 2 2 7 7 15 3 3 10 8 8 12 13 13 18 4 4 11 10 10 18 15 15 20 14 14 16 14 14 24 17 17 22 17 17 23 9 9 20 21 21 25 19 19 26 1 1 22 8 8 24 2 3 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 36 38 11 28 28 26 6 22 22 12 16 16 7 15 27 15 27 27 10 13 13 12 14 14 18 19 19 11 17 17 18 29 29 20 21 21 16 30 30 24 32 32 22 31 31 23 33 33 20 25 25 25 34 34 26 35 35 22 23 23 24 37 37 111.9272 110.9751 112.8903 110.2888 110.3724 118.1245 125.4698 116.2301 118.2941 116.8193 122.8965 120.284 110.4514 109.1467 104.2987 107.056 112.9472 112.9212 123.1016 116.5645 120.3284 119.4364 122.4358 118.1278 120.1917 117.4467 122.3616 117.5727 123.2749 119.129 120.5301 118.0986 121.3681 117.6607 122.6797 119.6543 120.5307 118.6546 120.8147 119.7589 118.8439 121.3971 120.1708 120.01 119.8186 120.3381 120.7702 118.8867 117.7287 122.5974 119.673 120.0096 120.0545 119.9354 118.9718 121.8338 119.1945 121.3829 118.4718 120.1374 123.2609 116.8904 119.8487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 38 38 11 11 28 28 10 10 10 28 28 28 26 26 13 13 5 5 6 6 7 7 16 16 7 7 12 12 2 2 7 7 27 27 3 3 10 10 8 8 12 12 13 13 19 19 13 13 18 18 4 4 11 11 10 10 29 29 15 15 21 21 15 15 20 20 14 14 32 32 17 17 31 31 17 17 33 33 9 9 20 20 21 21 34 34 19 19 35 35 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 12 12 10 10 10 10 11 11 11 11 11 11 13 13 26 26 22 22 22 22 12 12 12 12 16 16 16 16 15 15 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 7 15 27 10 13 12 16 12 16 2 15 27 2 15 27 12 14 24 37 20 25 20 25 3 13 3 13 18 29 18 29 4 17 4 17 4 17 8 14 8 14 18 19 18 19 16 30 16 30 24 32 24 32 20 21 20 21 14 30 14 30 22 31 22 31 23 33 23 33 26 35 26 35 9 25 9 25 25 34 25 34 1 23 1 23 1 22 1 22 8 37 8 37 -90.1914 27.2501 148.1768 -9.6436 171.206 -119.4114 60.4147 116.6046 -63.5693 -91.2812 149.9964 25.0866 32.6568 -86.0656 149.0246 -179.6566 0.3902 -0.0727 179.9287 -22.3948 157.2746 156.7622 -23.5683 -0.2097 178.9099 179.9594 -0.9211 -179.5249 -0.1726 0.2954 179.6477 -18.1601 160.1372 101.4048 -80.298 -133.6697 44.6275 0.2139 -179.8309 -178.9615 0.9937 179.4936 -0.4309 -0.4602 179.6153 -0.149 179.9617 179.7716 -0.1176 0.1536 -179.8335 -179.7691 0.2438 10.4442 -168.7159 -167.7504 13.0895 0.2449 -179.8682 -179.0858 0.801 179.6783 -0.5855 -1.1352 178.601 179.1776 -0.0037 0.0336 -179.1477 0.1391 -179.8864 -179.8741 0.1003 -178.7973 1.5232 1.466 -178.2135 0.6731 -179.0748 179.8697 0.1218 -1.5155 179.5218 178.1477 -0.815 -179.2728 -0.2802 0.4754 179.468 -0.1909 179.8076 179.834 -0.1675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 17020 NPrTT= 88152 LenC2= 13618 LenP2D= 42560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.02D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00412 0.00595 0.00829 0.01199 0.01423 0.01615 0.01631 0.01676 0.01702 0.01735 0.01780 0.01875 0.01889 0.01924 0.01990 0.02017 0.02031 0.02041 0.02045 0.02060 0.02072 0.02099 0.02116 0.02125 0.02147 0.02209 0.02248 0.02299 0.02528 0.03467 0.05513 0.06826 0.07444 0.08227 0.09455 0.12931 0.14879 0.15931 0.15958 0.15991 0.16000 0.16001 0.16005 0.16012 0.16056 0.16242 0.18365 0.20139 0.22046 0.22100 0.22374 0.22627 0.23106 0.23330 0.23765 0.24272 0.24645 0.24658 0.24816 0.24940 0.25011 0.25081 0.25260 0.25569 0.26028 0.27755 0.29622 0.31646 0.32144 0.32638 0.33002 0.33347 0.33913 0.34020 0.34239 0.34374 0.34768 0.34907 0.35021 0.35631 0.36651 0.37601 0.37950 0.38411 0.39479 0.39803 0.40520 0.41526 0.41773 0.42370 0.42637 0.43631 0.45061 0.45578 0.45821 0.46201 0.46559 0.47052 0.48262 0.49823 0.49957 0.52297 0.57545 0.58837 0.78726 0.96888 0.98688 RFO step: Lambda=-1.59612617D-07. 1 2 3 0.00153897 0.00000264 0.00000000 0.00000165 0.00000029 0.00000029 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 R38 R39 R40 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 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 3.39803 2.74807 1.89105 2.62204 1.90131 2.39544 2.43880 2.42879 2.75116 2.78596 1.94690 2.61855 2.54531 2.81603 2.66847 2.69698 2.93768 2.08520 2.72121 2.74431 2.70819 2.71007 2.81662 2.63695 2.06938 2.67520 2.68806 2.07053 2.63700 2.07135 2.65694 2.06822 2.65763 2.06591 2.68215 2.66971 2.06587 2.70741 2.06813 2.07248 1.87232 1.83286 2.04532 1.99269 1.95165 2.05072 2.17995 2.03714 2.06570 2.01126 2.15923 2.11238 1.99446 1.90519 1.86382 1.88186 1.87657 1.94275 2.08542 2.09771 2.09997 2.07912 2.14743 2.05663 2.10355 2.04061 2.13902 2.05475 2.12707 2.10112 2.09436 2.06601 2.12281 2.05801 2.14887 2.07627 2.09939 2.08138 2.10239 2.09062 2.08056 2.11201 2.10387 2.09100 2.08831 2.10121 2.11307 2.06887 2.03193 2.15022 2.10103 2.10336 2.10008 2.07969 2.07457 2.11927 2.08934 2.15360 2.04833 2.08027 2.16238 2.02435 2.09646 -1.78763 0.32082 2.42297 0.00245 -3.12543 -2.22788 0.88701 1.72495 -1.44335 -1.40686 2.75498 0.65849 0.94151 -1.17984 3.00686 -3.14122 0.00655 0.00082 3.14120 -0.57064 2.57405 2.54212 -0.59638 0.00080 3.12867 -3.11487 0.01300 -3.12211 0.01537 -0.00871 3.12878 -0.31491 2.84970 1.86099 -1.25759 -2.36795 0.79665 -0.01340 3.12233 -3.14118 -0.00544 3.12931 -0.00922 -0.00617 3.13848 0.01053 -3.13743 -3.13430 0.00092 0.00453 -3.13814 -3.13393 0.00658 -0.00931 3.12305 3.10830 -0.04253 -0.00311 -3.13826 -3.14046 0.00758 3.11693 -0.02305 -0.01582 3.12738 -3.13940 0.01266 -0.00714 -3.13827 0.00212 -3.14057 -3.13838 0.00212 -3.11260 0.02599 0.02739 -3.11721 0.02007 -3.11012 -3.13173 0.02126 -0.06501 3.12540 3.07979 -0.01298 -3.10568 -0.00999 0.02464 3.12034 -0.00517 3.13767 3.13749 -0.00285 0.00001 -0.00007 0.00001 0.00001 0.00005 0.00010 0.00000 -0.00005 0.00001 0.00010 -0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00010 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 0.00007 0.00005 0.00007 0.00000 0.00010 0.00006 0.00007 -0.00005 0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00008 -0.00009 0.00005 0.00001 0.00005 0.00002 -0.00002 -0.00006 0.00002 -0.00004 0.00003 -0.00003 0.00001 0.00003 0.00000 0.00012 -0.00003 0.00004 0.00000 0.00006 0.00009 -0.00002 -0.00001 0.00001 -0.00001 -0.00015 -0.00001 0.00014 0.00031 -0.00011 -0.00001 -0.00002 -0.00006 0.00009 -0.00005 0.00006 -0.00002 -0.00020 0.00011 0.00025 0.00003 -0.00001 -0.00020 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 0.00006 -0.00001 -0.00004 0.00003 -0.00008 0.00006 -0.00014 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0.00000 0.00007 0.00018 0.00006 0.00017 0.00140 0.00107 0.00146 0.00113 0.00132 0.00099 -0.00015 -0.00037 0.00014 -0.00008 -0.00013 -0.00024 0.00010 -0.00001 -0.00005 -0.00010 0.00007 0.00002 0.00012 0.00013 0.00000 0.00001 -0.00105 -0.00110 -0.00070 -0.00076 -0.00003 0.00002 -0.00015 -0.00010 0.00023 0.00025 0.00029 0.00031 0.00010 -0.00012 0.00005 -0.00018 0.00005 0.00002 0.00003 0.00001 0.00019 -0.00025 0.00017 -0.00027 -0.00043 -0.00028 -0.00021 -0.00006 0.00016 -0.00060 0.00063 -0.00013 -0.00025 0.00047 -0.00040 0.00032 -0.00011 0.00008 -0.00009 0.00010 0.00014 -0.00012 0.00008 0.00007 0.00006 0.00016 0.00003 0.00000 -0.00011 0.00031 -0.00003 -0.00002 0.00007 0.00002 0.00008 0.00007 -0.00013 0.00009 0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00006 0.00004 0.00002 0.00006 0.00001 0.00025 -0.00004 -0.00002 -0.00002 0.00010 0.00015 -0.00003 -0.00001 0.00002 -0.00001 0.00015 -0.00001 0.00010 0.00014 -0.00044 0.00003 -0.00009 0.00004 0.00006 0.00000 0.00006 -0.00006 -0.00022 0.00010 0.00041 0.00016 -0.00010 -0.00039 0.00007 -0.00013 0.00005 0.00004 -0.00002 -0.00002 -0.00004 0.00000 0.00004 -0.00009 0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00004 0.00001 -0.00005 0.00008 -0.00008 0.00000 0.00001 0.00006 -0.00007 0.00020 0.00003 -0.00023 0.00001 -0.00012 0.00012 -0.00007 0.00033 -0.00026 0.00001 -0.00004 0.00002 0.00001 -0.00007 0.00006 0.00032 -0.00040 0.00009 -0.00003 -0.00008 0.00011 -0.00382 -0.00368 -0.00384 0.00091 0.00114 -0.00261 -0.00292 -0.00219 -0.00250 0.00003 -0.00007 0.00035 -0.00013 -0.00023 0.00019 -0.00008 0.00014 0.00006 -0.00007 0.00249 0.00284 0.00292 0.00328 0.00015 -0.00008 0.00045 0.00022 0.00025 0.00052 -0.00007 0.00019 0.00295 0.00295 0.00285 0.00285 0.00261 0.00261 -0.00021 -0.00042 0.00002 -0.00020 -0.00019 -0.00024 0.00003 -0.00002 0.00011 -0.00009 0.00016 -0.00004 0.00014 0.00017 0.00009 0.00011 -0.00114 -0.00128 -0.00115 -0.00128 -0.00009 0.00011 -0.00036 -0.00016 0.00023 0.00022 0.00036 0.00035 0.00004 -0.00026 -0.00010 -0.00040 0.00004 0.00006 0.00001 0.00004 0.00008 -0.00027 0.00009 -0.00025 -0.00026 -0.00027 0.00002 0.00002 -0.00008 -0.00046 0.00028 -0.00010 -0.00001 0.00036 -0.00001 0.00037 -0.00015 -0.00002 -0.00017 -0.00004 3.39817 2.74795 1.89113 2.62212 1.90137 2.39560 2.43884 2.42879 2.75105 2.78626 1.94687 2.61853 2.54538 2.81605 2.66855 2.69705 2.93755 2.08529 2.72129 2.74436 2.70822 2.71006 2.81661 2.63696 2.06935 2.67514 2.68810 2.07055 2.63706 2.07136 2.65720 2.06818 2.65761 2.06589 2.68225 2.66986 2.06584 2.70740 2.06815 2.07247 1.87247 1.83285 2.04542 1.99283 1.95121 2.05076 2.17985 2.03718 2.06576 2.01126 2.15929 2.11231 1.99424 1.90529 1.86424 1.88202 1.87647 1.94237 2.08549 2.09759 2.10002 2.07915 2.14741 2.05661 2.10351 2.04061 2.13906 2.05466 2.12713 2.10116 2.09435 2.06598 2.12285 2.05805 2.14887 2.07623 2.09948 2.08131 2.10239 2.09062 2.08062 2.11194 2.10407 2.09104 2.08808 2.10122 2.11294 2.06898 2.03185 2.15056 2.10077 2.10337 2.10004 2.07972 2.07458 2.11920 2.08940 2.15392 2.04793 2.08037 2.16235 2.02427 2.09657 -1.79145 0.31714 2.41913 0.00337 -3.12430 -2.23049 0.88409 1.72276 -1.44584 -1.40683 2.75491 0.65884 0.94138 -1.18007 3.00705 -3.14130 0.00670 0.00088 3.14114 -0.56815 2.57689 2.54504 -0.59310 0.00095 3.12859 -3.11442 0.01322 -3.12186 0.01589 -0.00878 3.12897 -0.31195 2.85265 1.86384 -1.25474 -2.36534 0.79927 -0.01361 3.12191 -3.14116 -0.00564 3.12913 -0.00946 -0.00614 3.13847 0.01064 -3.13752 -3.13414 0.00088 0.00467 -3.13798 -3.13385 0.00669 -0.01045 3.12177 3.10715 -0.04381 -0.00320 -3.13815 -3.14082 0.00742 3.11717 -0.02283 -0.01545 3.12773 -3.13937 0.01240 -0.00724 -3.13866 0.00216 -3.14050 -3.13836 0.00216 -3.11252 0.02573 0.02748 -3.11746 0.01981 -3.11039 -3.13171 0.02128 -0.06510 3.12494 3.08007 -0.01307 -3.10570 -0.00962 0.02463 3.12071 -0.00532 3.13766 3.13732 -0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.007550 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.805708e-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 R38 R39 R40 1 2 2 3 3 4 5 6 7 7 7 8 8 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 26 25 11 36 12 38 15 9 9 10 11 28 13 26 22 12 16 15 27 13 14 18 19 17 18 29 20 21 30 24 32 22 31 23 33 25 25 34 26 35 37 1.7982 1.4542 1.0007 1.3875 1.0061 1.2676 1.2906 1.2853 1.4558 1.4743 1.0303 1.3857 1.3469 1.4902 1.4121 1.4272 1.5546 1.1034 1.44 1.4522 1.4331 1.4341 1.4905 1.3954 1.0951 1.4157 1.4225 1.0957 1.3954 1.0961 1.406 1.0945 1.4064 1.0932 1.4193 1.4128 1.0932 1.4327 1.0944 1.0967 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 10 10 11 13 5 5 6 7 7 12 2 2 2 7 7 15 3 3 10 8 8 12 13 13 18 4 4 11 10 10 18 15 15 20 14 14 16 14 14 24 17 17 22 17 17 23 9 9 20 21 21 25 19 19 26 1 1 22 8 8 24 2 3 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 36 38 11 28 28 26 6 22 22 12 16 16 7 15 27 15 27 27 10 13 13 12 14 14 18 19 19 11 17 17 18 29 29 20 21 21 16 30 30 24 32 32 22 31 31 23 33 33 20 25 25 25 34 34 26 35 35 22 23 23 24 37 37 107.2762 105.0154 117.1883 114.1725 111.8211 117.4978 124.9018 116.7197 118.3558 115.2369 123.7149 121.0302 114.274 109.1591 106.7892 107.8224 107.5195 111.3114 119.4857 120.1902 120.3194 119.1245 123.0386 117.836 120.5245 116.9186 122.5567 117.7286 121.8724 120.3854 119.9982 118.3735 121.6279 117.9152 123.1209 118.9618 120.2865 119.2545 120.458 119.7836 119.2071 121.0093 120.543 119.8057 119.6512 120.3903 121.0697 118.5374 116.4208 123.1986 120.3804 120.5137 120.3255 119.1576 118.8641 121.4255 119.7104 123.3923 117.3608 119.1909 123.8953 115.9865 120.1182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 36 36 38 38 11 11 28 28 10 10 10 28 28 28 26 26 13 13 5 5 6 6 7 7 16 16 7 7 12 12 2 2 7 7 27 27 3 3 10 10 8 8 12 12 13 13 19 19 13 13 18 18 4 4 11 11 10 10 29 29 15 15 21 21 15 15 20 20 14 14 32 32 17 17 31 31 17 17 33 33 9 9 20 20 21 21 34 34 19 19 35 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 11 12 12 10 10 10 10 11 11 11 11 11 11 13 13 26 26 22 22 22 22 12 12 12 12 16 16 16 16 15 15 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 7 15 27 10 13 12 16 12 16 2 15 27 2 15 27 12 14 24 37 20 25 20 25 3 13 3 13 18 29 18 29 4 17 4 17 4 17 8 14 8 14 18 19 18 19 16 30 16 30 24 32 24 32 20 21 20 21 14 30 14 30 22 31 22 31 23 33 23 33 26 35 26 35 9 25 9 25 25 34 25 34 1 23 1 23 1 22 1 22 8 37 8 -102.4239 18.3815 138.826 0.1407 -179.0742 -127.6483 50.8218 98.8323 -82.6976 -80.6071 157.8487 37.7286 53.9446 -67.5996 172.2803 -179.9787 0.3755 0.047 179.9778 -32.6952 147.4821 145.6529 -34.1698 0.046 179.2598 -178.4689 0.7449 -178.8838 0.8807 -0.4988 179.2657 -18.0428 163.2757 106.6269 -72.0546 -135.6736 45.6449 -0.7679 178.8964 -179.9761 -0.3119 179.2965 -0.528 -0.3536 179.8219 0.6034 -179.7616 -179.5822 0.0527 0.2595 -179.8023 -179.5612 0.3771 -0.5332 178.9376 178.0925 -2.4368 -0.1783 -179.8089 -179.935 0.4345 178.5872 -1.3207 -0.9062 179.1859 -179.8746 0.7251 -0.4091 -179.8094 0.1213 -179.9412 -179.8158 0.1217 -178.3387 1.4893 1.5693 -178.6027 1.1499 -178.197 -179.4348 1.2183 -3.7251 179.0723 176.459 -0.7436 -177.9425 -0.5722 1.412 178.7822 -0.2964 179.7755 179.765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.65199999999976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 0.74384 1.22400 0.97488 1.00898 1.09906 0.91521 1.80174 1.78562 1.80120 0.22644 0.22808 0.22729 0.92152 0.71322 0.90516 0.84300 0.54626 0.92096 1.13227 0.85951 0.94001 0.89780 1.23158 0.97841 1.25856 0.46273 0.21859 0.45140 1.13227 0.85943 0.94828 0.89639 1.07909 1.18210 1.20688 0.28052 0.37587 0.41679 1.13245 0.85920 0.97318 0.85117 1.24449 1.16644 0.99256 0.36143 0.27019 0.32781 1.13261 0.85892 0.98369 0.90726 1.29393 1.02972 1.02375 0.37877 0.25385 0.30410 1.13262 0.85888 0.98576 0.90609 1.27387 1.02446 1.04675 0.35829 0.24392 0.31860 1.15932 0.83094 0.82456 0.79342 0.96857 1.11477 0.97552 0.21072 0.34188 0.20277 1.15975 0.83029 0.89042 0.73897 1.04062 0.98763 0.89923 0.11394 0.03477 0.26816 1.15948 0.83055 0.89958 0.55577 1.02477 0.97859 0.98583 0.19711 0.12823 0.21926 1.17428 0.81398 0.74728 0.37291 0.83157 0.90519 0.86809 -0.00380 -0.02828 0.19956 1.17445 0.81395 0.74444 0.61124 0.88016 0.75886 0.89772 0.04552 0.06430 0.25307 1.17439 0.81375 0.77350 0.31842 0.85527 0.89953 0.80035 0.04741 0.09005 0.14926 1.17429 0.81379 0.75645 0.42689 0.90130 0.86733 0.83830 0.08304 0.11078 0.20133 1.17432 0.81385 0.75841 0.40541 0.89748 0.92121 0.80503 -0.12705 -0.21362 0.07970 1.17455 0.81360 0.79332 0.33304 0.90183 0.89273 0.70037 0.07928 0.10752 0.13685 1.17435 0.81396 0.75124 0.54605 0.89989 0.93988 0.79136 0.01531 0.18476 0.18273 1.17430 0.81383 0.75321 0.44174 0.91980 0.91164 0.80449 -0.26832 -0.15229 0.22346 1.17431 0.81403 0.74716 0.55608 0.91732 0.90534 0.82196 0.18647 0.08968 0.23907 1.17438 0.81400 0.75878 0.51356 0.89795 0.93622 0.78755 0.12940 0.08749 0.22168 1.17437 0.81389 0.75414 0.60361 0.94454 0.94362 0.72719 0.16808 0.16823 0.18533 1.17438 0.81384 0.75811 0.58395 0.96787 0.91786 0.72938 0.18283 0.02398 0.21211 1.17430 0.81384 0.75958 0.35113 0.79264 0.94240 0.86418 -0.03240 -0.34335 0.19149 1.17435 0.81400 0.75321 0.52511 0.90250 0.95500 0.77337 -0.02970 0.14067 0.21138 1.17438 0.81411 0.75645 0.50945 0.91037 0.92304 0.79346 0.14652 -0.03324 0.18794 1.17435 0.81384 0.74986 0.68889 0.94835 0.84257 0.81347 0.17484 -0.05378 0.24067 1.17441 0.81415 0.77034 0.50208 0.85594 0.94907 0.78271 0.15538 0.17245 0.20595 0.50682 0.22007 0.49182 0.21391 0.51097 0.21397 0.51736 0.24340 0.49711 0.18286 0.51758 0.22976 0.51086 0.19935 0.50749 0.21266 0.51635 0.24919 0.46908 0.15850 0.51597 0.23968 0.46472 0.15479 5.6672 -1.2160 1.1626 5.9116 -172.7792 -156.1900 -154.8981 -0.3632 6.0013 4.7410 -11.4900 5.0991 6.3910 -0.3632 6.0013 4.7410 530.1777 -56.6472 -73.1853 65.8806 -24.7985 39.3057 26.5755 -28.0570 -30.1806 22.9634 -14207.3163 -3327.4696 -449.4919 835.1459 232.3600 417.2126 0.1555 -79.5553 -71.8517 -2730.6106 -2304.1559 -670.5112 -114.0228 1.6398 99.5985 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 0 361.65199999999976 AuxInfo=1/0/N:24,19,21,18,23,16,26,20,14,17,25,10,22,13,15,12,11,1,8,7,9,4,3,2,5,6/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,25.1,26.1/rA:38ClOOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s2s7;s3s10;s8s12;s13;s4s11;s10;s15;s14s16;s14;s17;s17;s9s20;s21;s19;s1s22s23;s8s24;s11;s7;s16;s18;s20;s19;s21;s23;s24;s2;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.388016 0.000000 6.480777 5.103084 0.000000 6.865529 2.662289 5.513409 0.000000 4.397294 7.435604 7.583101 4.926411 0.000000 2.973154 8.403102 8.071437 6.216434 2.283759 0.000000 7.195838 2.459863 2.717952 3.296526 6.958818 7.859947 0.000000 8.528968 6.899350 2.812243 8.016945 10.315461 10.555016 4.856750 0.000000 3.236160 7.369738 7.186041 5.086531 1.290560 1.285258 6.795551 9.801183 0.000000 7.932444 3.219751 2.418266 4.683911 8.267024 8.978999 1.455850 3.727687 7.992446 0.000000 7.065734 1.454217 3.887480 2.420171 6.580236 7.384778 1.474265 5.955767 6.372690 2.500865 0.000000 7.561758 4.549490 1.387525 5.632915 8.497490 9.028268 2.422092 2.436403 8.119323 1.412093 3.585909 0.000000 8.539679 5.630960 2.451195 7.004405 9.862328 10.256262 3.764209 1.385677 9.416691 2.473994 4.823364 1.440005 0.000000 9.718581 5.625227 3.754501 7.472609 10.860066 11.296343 4.285403 2.494654 10.438522 2.831721 5.150035 2.476997 1.452224 0.000000 6.129336 2.452600 4.451372 1.267612 5.071478 6.013772 2.448061 6.922350 4.946595 3.775846 1.554554 4.598454 5.960096 6.513001 0.000000 9.176780 3.253508 3.731030 5.378695 9.433575 10.144469 2.542223 4.260145 9.170400 1.427178 3.114163 2.471556 2.874848 2.453178 4.616114 0.000000 4.639202 3.831896 4.259809 2.413229 4.178302 4.769819 3.182278 6.836942 3.780995 4.360523 2.642383 4.775026 6.118393 6.916982 1.490490 5.429913 0.000000 9.986439 4.588151 4.239784 6.754194 10.649778 11.226843 3.802027 3.789309 10.309902 2.444467 4.434869 2.852787 2.505372 1.433115 5.930309 1.395415 6.608530 0.000000 10.769046 6.983449 4.910653 8.898990 12.198841 12.533172 5.717490 2.859375 11.727358 4.265089 6.556299 3.769297 2.459947 1.434107 7.924990 3.779664 8.272335 2.514451 0.000000 4.134602 4.927618 5.360521 2.827991 2.782085 3.556486 4.440633 8.031536 2.462111 5.698111 3.918854 6.050957 7.411189 8.282861 2.490244 6.795864 1.415655 7.998344 9.634748 0.000000 4.075205 4.444893 3.546008 3.710656 4.994965 5.070664 3.310601 5.900556 4.307472 4.094111 3.058186 4.158109 5.354279 6.266807 2.561620 5.230670 1.422459 6.199480 7.522733 2.444924 0.000000 2.838517 6.217811 5.817616 4.233579 2.369721 2.385751 5.480520 8.394225 1.490178 6.600509 5.091882 6.702149 7.979230 8.984230 3.793016 7.782153 2.450281 8.879741 10.262725 1.405993 2.819218 0.000000 2.750327 5.845364 4.189825 4.867707 4.772522 4.333548 4.605722 6.374665 3.834433 5.272043 4.464407 5.049231 6.107945 7.163266 3.840746 6.457917 2.454642 7.298896 8.307282 2.819542 1.406356 2.442598 0.000000 10.747708 8.032952 5.076847 9.707248 12.557801 12.768776 6.474468 2.453400 12.027822 5.077522 7.418143 4.225890 2.785979 2.447860 8.661596 4.900544 8.805599 3.775276 1.395441 10.108991 7.907561 10.577337 8.491622 0.000000 1.798161 6.616414 5.317218 5.089954 3.627264 2.957773 5.557129 7.650609 2.559551 6.428460 5.323592 6.277901 7.409735 8.494257 4.332886 7.645524 2.843399 8.580526 9.668988 2.451488 2.447714 1.419332 1.412750 9.842265 0.000000 9.657926 7.945084 4.158674 9.263961 11.639975 11.801488 6.061688 1.346922 11.090903 4.810118 7.108994 3.653947 2.336190 2.799431 8.170139 5.045028 8.118999 4.231238 2.435180 9.336195 7.141381 9.676065 7.571047 1.432702 8.871413 0.000000 6.890724 2.063814 3.919279 3.231870 6.994050 7.467742 2.090561 5.687244 6.591173 2.595712 1.103439 3.519303 4.587901 4.855124 2.209313 3.069291 2.864127 4.206536 6.189090 4.226200 2.856889 5.226048 4.202832 7.031926 5.228344 6.766515 0.000000 7.681567 2.684567 3.194735 3.236752 6.955083 8.129218 1.030254 5.373370 6.978011 2.099831 2.089028 3.005493 4.314225 4.812945 2.732982 3.022819 3.611463 4.286042 6.225583 4.673396 4.001023 5.786348 5.248198 6.987174 6.036341 6.573767 2.968168 0.000000 9.599961 2.586168 4.589674 5.018018 9.453484 10.273177 2.766799 5.354167 9.269033 2.172880 2.937124 3.447075 3.969289 3.458000 4.455977 1.095069 5.508389 2.179222 4.687994 6.827770 5.549275 7.941563 6.872964 5.895338 7.971323 6.124173 3.019913 3.104587 0.000000 10.973995 5.058828 5.335438 7.441834 11.561952 12.147383 4.703773 4.676985 11.234552 3.442863 5.164451 3.948434 3.491939 2.188387 6.705115 2.167426 7.488756 1.095676 2.751939 8.881967 7.135907 9.812225 8.264385 4.138238 9.546634 4.889818 4.910244 5.132001 2.525115 0.000000 5.004111 4.980128 6.108072 2.494075 2.477517 3.812205 4.840138 8.832361 2.638693 6.211010 4.232386 6.722739 8.126088 8.923078 2.682858 7.228410 2.177652 8.512270 10.314029 1.094453 3.439301 2.167299 3.913889 10.869491 3.440349 10.148548 4.721470 4.887960 7.122328 9.346518 0.000000 11.698847 7.316779 5.887015 9.446065 13.014629 13.375393 6.364225 3.955487 12.559520 4.915782 7.084214 4.659242 3.459475 2.189118 8.534078 4.139114 9.003552 2.751676 1.096113 10.392413 8.322228 11.090700 9.176541 2.173639 10.545556 3.441823 6.701490 6.846330 4.872148 2.533947 11.025835 0.000000 4.903575 4.113064 2.936342 4.078285 6.065079 6.139968 2.824271 5.023360 5.400653 3.279918 2.710570 3.302305 4.404184 5.247727 2.818419 4.348529 2.196279 5.211454 6.480878 3.445443 1.093233 3.912203 2.154529 6.902136 3.426725 6.219713 2.261313 3.699957 4.769807 6.144630 4.357425 7.263046 0.000000 2.845411 6.510154 4.172961 5.839485 5.728036 5.040815 5.105437 5.965280 4.721105 5.501383 5.103502 5.042199 5.892469 6.993077 4.731342 6.655875 3.447009 7.311936 8.004763 3.912500 2.173820 3.430606 1.093211 8.043634 2.167006 7.068145 4.686951 5.830330 7.200194 8.280773 5.006717 8.906222 2.480742 0.000000 11.659312 9.059243 6.133269 10.790069 13.615329 13.769530 7.562321 3.422192 13.060487 6.155728 8.483938 5.319029 3.879029 3.452530 9.742727 5.895210 9.874581 4.684417 2.176579 11.175651 8.942321 11.610369 9.473961 1.094408 10.828478 2.191935 8.067036 8.066107 6.847369 4.872806 11.950439 2.530752 7.932508 8.966059 0.000000 8.467818 1.000701 5.662370 2.062716 6.984630 8.149791 2.971443 7.678224 7.068946 3.982829 1.995118 5.271891 6.444947 6.519704 2.349695 4.139864 3.833016 5.500009 7.896656 4.696376 4.729720 6.065288 6.092946 8.924076 6.670993 8.776522 2.798960 2.927385 3.454230 5.967899 4.534042 8.244936 4.615522 6.880027 9.963147 0.000000 9.834434 8.920625 4.761587 10.078691 12.091357 12.152008 6.932609 2.076402 11.505023 5.764602 8.002819 4.511193 3.315621 3.896005 8.962130 6.106081 8.775131 5.327375 3.430710 9.918782 7.721517 10.129095 7.979393 2.198243 9.230756 1.096708 7.655254 7.428136 7.192266 5.975494 10.773906 4.355365 6.864695 7.374755 2.525424 9.728375 0.000000 6.057594 4.475001 1.006130 4.572872 6.700034 7.342393 2.085190 3.793182 6.380047 2.357332 3.199582 1.913344 3.246587 4.389548 3.552573 3.781246 3.385340 4.587430 5.664189 4.459047 2.902894 5.033127 3.709075 5.974548 4.722426 5.135021 3.414485 2.505118 4.449769 5.662679 5.147708 6.572217 2.489251 3.947512 7.048883 4.914974 5.765919 0.000000 0.3425820 0.0865670 0.0716773 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= 277 277 277 277 277 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17020 NPrTT= 88152 LenC2= 13468 LenP2D= 42027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 276 276 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1653.23300089675 -1652.74606898380 0.486931912951 -1651.27732043203 1.468748551772 -1653.50001783073 -2.222697398699 -1653.52553900595 -0.025521175226 -1653.61672727221 -0.091188266255 -1653.72932016565 -0.112592893438 -1653.73854165026 -0.009221484610 -1653.74048994922 -0.001948298963 -1653.74073904005 -0.000249090836 -1653.74075461965 -0.000015579591 -1653.74075677586 -0.000002156211 -1653.74084629865 -0.000089522793 -1653.74084831730 -0.000002018648 -1653.74082830750 0.000020009797 -1653.74085393367 -0.000025626172 -1653.74085859893 -0.000004665253 -1653.74085868091 -0.000000081985 -1653.74085868314 -0.000000002227 -1653.74085868326 -0.000000000121 -1653.74085868324 0.000000000022 -1653.74085868 21 1.648489825904e+03 -8.534107603576e+03 2.905650932050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277922 IEndB= 277922 NGot= 402653184 MDV= 402477459 LenX= 402477459 LenY= 402391754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22964138e+00 -4.78417468e-01 4.57393617e-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 38 17 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011590330 0.050462438 0.004236485 0.006664749 -0.025383708 0.009066640 -0.020828106 0.009877670 -0.016098336 -0.042146849 -0.059978155 -0.028916684 -0.041209550 -0.073668098 -0.050311014 -0.050481248 0.072582993 0.045039022 0.007178151 0.010488640 0.003563785 -0.015540239 -0.003319261 -0.006626887 0.070427859 -0.006627583 0.003170481 0.000204897 -0.004986224 -0.003023249 -0.003556954 0.000145588 -0.000416644 0.015829538 0.007165778 0.004909995 -0.006701412 0.007341344 -0.004143024 0.007799982 -0.007761071 0.006088225 0.038816885 0.051481214 0.030403643 -0.014277157 -0.010045974 -0.003483159 0.000498995 -0.005588271 -0.004031106 0.016256480 0.005572410 0.006003290 -0.003211812 -0.017046938 0.002910316 -0.013628073 -0.004593049 -0.002762236 0.013580309 0.000454046 0.003775479 0.013214569 -0.011317319 -0.000634813 0.008737674 0.004380414 0.001355360 0.003091027 0.019340527 -0.003907617 0.006971401 -0.022305895 -0.000720930 0.011646870 0.004063607 0.004366205 -0.000562162 0.004356497 -0.013656893 -0.006376726 0.000944784 0.000393788 -0.000464812 -0.000940465 0.000092414 0.002876243 -0.002935479 0.002103450 0.003018700 0.004932174 0.001078163 0.002712142 -0.002063138 0.001892312 -0.003896591 0.000854338 0.000586388 -0.001579272 -0.000202447 -0.000628060 0.003784405 0.001691108 0.001346008 -0.004135243 0.004850826 0.000668336 -0.000573036 -0.000484396 -0.000095198 0.007448695 -0.001738923 0.006406064 0.073668098 0.019783920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1653.77452106029 -1653.77456601907 -0.000044958787 -1653.77456521855 0.000000800524 -1653.77456606990 -0.000000851352 -1653.77456587779 0.000000192106 -1653.77456645559 -0.000000577790 -1653.77456653165 -0.000000076062 -1653.77456653203 -0.000000000380 -1653.77456653216 -0.000000000135 -1653.77456653217 -0.000000000013 -1653.77456653 10 1.647082682103e+03 -8.451679772694e+03 2.865172119441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277922 IEndB= 277922 NGot= 402653184 MDV= 402477459 LenX= 402477459 LenY= 402391754 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.745913 -18.824129 -18.821982 -18.809845 -18.799248 -18.783105 -14.234424 -14.043749 -14.006529 -10.036940 -10.028111 -10.019865 -10.014227 -9.983178 -9.976448 -9.972725 -9.972134 -9.968803 -9.959128 -9.956146 -9.945462 -9.938251 -9.933509 -9.926608 -9.924659 -9.919722 -9.224693 -7.051064 -7.036942 -7.035466 -1.133622 -1.010437 -0.986962 -0.978534 -0.958124 -0.874534 -0.869861 -0.866804 -0.816173 -0.782705 -0.776405 -0.743092 -0.736191 -0.702118 -0.687343 -0.675084 -0.657983 -0.615351 -0.595270 -0.595085 -0.587700 -0.559523 -0.547675 -0.524781 -0.515586 -0.501550 -0.494834 -0.491962 -0.487036 -0.478064 -0.474615 -0.465220 -0.452308 -0.448179 -0.443913 -0.439471 -0.430778 -0.415591 -0.406638 -0.402244 -0.395313 -0.391912 -0.389245 -0.380438 -0.371625 -0.368290 -0.359471 -0.342549 -0.340560 -0.331834 -0.318979 -0.312160 -0.309826 -0.308076 -0.297570 -0.286231 -0.282311 -0.274077 -0.270021 -0.268852 -0.260512 -0.254285 -0.245632 -0.234176 -0.208031 -0.201224 -0.158099 -0.146558 -0.092606 -0.089966 -0.065333 -0.058999 -0.053945 -0.024811 0.020951 0.030264 0.042592 0.044783 0.055596 0.064634 0.073148 0.088982 0.095450 0.100731 0.109918 0.114156 0.116356 0.120763 0.127538 0.127927 0.129527 0.144384 0.147457 0.160495 0.163641 0.171979 0.176239 0.184139 0.189314 0.194037 0.200115 0.208042 0.216885 0.220858 0.232156 0.237004 0.242776 0.246989 0.249871 0.256446 0.261827 0.266547 0.275581 0.285478 0.288072 0.294523 0.299651 0.304620 0.308592 0.311763 0.316463 0.322340 0.324607 0.327897 0.330421 0.339689 0.349136 0.350565 0.355163 0.359151 0.362115 0.367140 0.370956 0.373994 0.380718 0.386525 0.390665 0.398892 0.403603 0.410270 0.416516 0.422409 0.428119 0.437462 0.438819 0.442175 0.452929 0.465534 0.468600 0.474183 0.482916 0.495760 0.510524 0.518507 0.524928 0.534867 0.541851 0.549467 0.559917 0.561238 0.574177 0.582388 0.591568 0.595349 0.601532 0.611072 0.614035 0.621866 0.622915 0.647230 0.658513 0.667496 0.676622 0.682444 0.684347 0.693150 0.704863 0.710066 0.720604 0.737856 0.746555 0.753702 0.767199 0.771989 0.776668 0.786724 0.804682 0.815501 0.824101 0.833436 0.842171 0.851872 0.872034 0.894821 0.904974 0.910570 0.924160 0.935676 0.942599 0.947768 0.958201 0.959633 0.970511 0.991961 1.014027 1.028654 1.041900 1.049138 1.065206 1.094889 1.109120 1.112870 1.128323 1.142782 1.157580 1.165252 1.209043 1.230810 1.233454 1.288423 1.309729 1.337867 1.385067 1.414466 1.441031 1.480634 1.523907 1.526959 1.636337 1.690017 1.716626 1.751007 5.841035 5.871021 5.888395 8.797473 22.225970 22.281505 22.450060 22.460925 22.515371 22.532818 22.540753 22.566249 22.566542 22.605453 22.625176 22.641195 22.662661 22.710020 22.717899 22.730887 22.767751 31.306585 31.505349 31.538266 41.427673 41.490981 41.511781 41.517188 41.531762 217.702360 137.016819 29.116590 29.116746 29.117001 29.116091 29.117478 22.046992 22.047557 22.045879 15.954148 15.955819 15.959107 15.953683 15.954227 15.953010 15.953748 15.952790 15.954025 15.955223 15.953260 15.955479 15.953689 15.954471 15.955106 15.954050 15.954379 21.398425 20.478602 20.497621 20.499013 2.501379 2.510009 2.519705 2.820747 2.565075 1.841205 1.848135 1.976085 2.332865 1.661143 1.837109 1.710424 1.966600 1.748469 1.772996 1.913432 1.904263 1.748955 1.679046 1.611100 1.594021 1.610882 1.803641 1.771448 1.666489 1.570493 1.820968 1.692711 1.767541 1.742949 1.575527 1.848895 1.833931 1.671666 1.581917 1.351126 1.827638 1.533917 1.351671 1.606901 1.724013 1.464227 1.213115 1.635788 1.635989 1.384634 1.477662 1.485207 1.666584 1.839079 2.274244 2.280721 2.017038 1.319158 1.442371 2.514604 2.023881 2.338492 1.924014 1.633655 2.145282 2.523931 1.640946 1.853783 1.907848 1.640973 2.457426 1.991039 1.609578 1.701266 1.558727 2.295075 2.357834 1.659036 1.624224 1.835068 2.249017 2.808545 1.916908 1.395937 1.564173 1.572129 1.434168 1.343182 1.813192 1.968390 1.899541 1.701596 1.345922 1.745426 1.713968 1.913024 2.019827 1.729572 1.816145 1.698248 2.398557 1.631233 1.842470 2.021590 1.868593 1.801811 1.305054 1.718326 1.395078 1.529568 1.808976 1.590930 1.458312 1.492306 1.613895 1.616789 1.654964 1.973310 1.507207 1.712868 1.935060 1.708027 1.684570 1.589488 1.808051 1.919685 1.749541 2.081253 1.866242 1.736509 2.002701 1.678534 1.955286 1.901108 1.766004 2.254069 1.855912 1.822278 1.741951 2.088378 2.089371 2.082366 2.423970 1.726866 2.024520 2.269432 1.773340 1.848085 1.929432 1.956638 2.182498 2.298119 2.115262 2.381801 2.122093 2.275225 2.694885 2.572690 2.314256 2.688896 2.230405 1.977376 2.727085 2.466046 2.598411 2.216128 2.725183 2.233267 2.475334 2.568589 2.455733 3.069638 2.523262 2.555186 2.306940 2.596172 2.576897 2.373780 2.644271 2.395493 2.615409 2.134092 2.255257 2.431753 2.347174 2.374872 2.367125 2.190643 2.411244 2.607399 2.630738 2.705989 2.524044 2.663042 2.643075 2.482418 2.727378 2.771698 3.006731 2.846310 2.707456 2.733498 2.968390 2.858309 2.911000 2.875050 2.934308 2.853176 2.940406 3.061121 2.808641 2.975004 2.657774 3.049821 3.040234 3.329111 2.886770 2.896019 2.917961 3.009110 2.986110 2.810062 2.670320 3.199474 3.177072 3.188200 3.009115 2.993052 3.082012 3.840880 4.190600 4.796953 5.137237 5.323879 4.889715 5.160046 16.514814 16.577867 16.507591 34.875497 57.410175 57.410604 57.408319 57.415087 57.406737 57.402413 57.401643 57.404969 57.399064 57.409045 57.392544 57.398727 57.397823 57.392493 57.396387 57.384254 57.380918 80.067235 80.071840 80.068750 105.851767 105.844322 105.846825 105.839821 105.844236 561.959470 1.647082682103D+03 PT10159S 2017-11-16T15:48:20.000+01:00 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 38 Cl O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.113556 -0.430880 -0.377642 -0.178922 -0.166615 -0.149232 -0.422468 0.036218 0.020840 0.119227 -0.243711 0.078058 -0.173510 0.485264 0.066915 -0.299543 0.378139 -0.451410 -0.321003 -0.482996 -0.364318 0.486189 -0.219883 -0.182482 -0.393056 -0.382475 0.273112 0.294270 0.275060 0.239242 0.320028 0.252658 0.289794 0.279855 0.234458 0.372424 0.244352 0.380486 0.00000 -18.78311 -14.23442 -14.04375 -14.00653 -10.03694 -10.02811 -10.01986 -10.01423 -9.98318 -9.97645 -9.97273 -9.97213 -9.96880 -9.95913 -9.95615 -9.94546 -9.93825 -9.93351 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 0.74386 1.22397 0.97518 1.00942 1.10049 0.92009 1.80079 1.78417 1.80191 0.22689 0.22861 0.22742 0.90478 0.68891 0.91194 0.86597 0.58064 0.93921 1.13235 0.85943 0.94532 0.91055 1.19013 0.96722 1.28475 0.43667 0.23439 0.47423 1.13234 0.85936 0.95347 0.90375 1.02472 1.17622 1.24555 0.23688 0.37532 0.46674 1.13256 0.85912 0.97681 0.87722 1.24272 1.13594 0.98058 0.38220 0.28593 0.34214 1.13279 0.85879 0.99439 0.93109 1.33678 1.00018 0.94181 0.42908 0.29792 0.25797 1.13280 0.85876 0.99654 0.92958 1.16948 1.01202 1.09375 0.33269 0.30097 0.33766 1.15925 0.83104 0.81751 0.77928 0.97238 1.15599 0.94619 0.22032 0.41332 0.17255 1.15979 0.83025 0.89296 0.75331 1.04040 0.99323 0.87733 0.09802 0.05852 0.27236 1.15966 0.83050 0.89325 0.64754 0.99224 0.96101 0.95731 0.17723 0.20653 0.16705 1.17430 0.81402 0.74740 0.38082 0.81326 0.90536 0.87247 -0.03205 -0.06320 0.22697 1.17445 0.81399 0.74290 0.60136 0.86365 0.76580 0.90572 0.04374 0.05521 0.23130 1.17443 0.81377 0.77183 0.35356 0.86178 0.87976 0.79400 0.05223 0.06978 0.16574 1.17431 0.81383 0.75696 0.43022 0.90319 0.86582 0.82789 0.06396 0.11191 0.20938 1.17436 0.81387 0.75785 0.42021 0.90113 0.91326 0.79287 -0.14973 -0.22343 0.10984 1.17463 0.81362 0.79126 0.38267 0.89528 0.87450 0.68530 0.07685 0.09018 0.15734 1.17438 0.81398 0.75245 0.55771 0.90032 0.93563 0.77941 0.01190 0.17846 0.20200 1.17433 0.81385 0.75245 0.46354 0.90379 0.89928 0.81315 -0.19487 -0.14446 0.16339 1.17433 0.81406 0.74601 0.57670 0.91640 0.90052 0.81032 0.18415 0.08749 0.24360 1.17441 0.81403 0.75812 0.53157 0.90632 0.92644 0.77208 0.11235 0.10066 0.22789 1.17438 0.81389 0.75626 0.60221 0.91881 0.93556 0.75601 0.15379 0.15443 0.18936 1.17441 0.81390 0.75843 0.58689 0.94489 0.90235 0.75357 0.18222 0.04667 0.20055 1.17435 0.81389 0.76088 0.36795 0.78873 0.93449 0.85786 -0.04487 -0.31666 0.14534 1.17437 0.81403 0.75523 0.53064 0.88712 0.94583 0.78526 -0.03143 0.13497 0.20454 1.17440 0.81414 0.75647 0.51439 0.91952 0.91123 0.78120 0.13910 -0.03229 0.20019 1.17448 0.81387 0.74424 0.73466 0.91483 0.80740 0.81413 0.14920 -0.04260 0.22158 1.17443 0.81416 0.77057 0.50220 0.85817 0.94692 0.77397 0.14518 0.17298 0.21228 0.51343 0.23257 0.49149 0.20582 0.50917 0.20824 0.51401 0.24794 0.49983 0.17572 0.51490 0.23512 0.51229 0.21009 0.50773 0.21288 0.51338 0.25508 0.46806 0.15887 0.51606 0.23877 0.46826 0.15612 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 38 Cl O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.065747 -0.435048 -0.374355 -0.215226 -0.180806 -0.164238 -0.467822 0.023835 0.007678 0.160639 -0.198120 0.063135 -0.157466 0.489756 0.058367 -0.306258 0.355557 -0.453571 -0.323857 -0.454701 -0.363879 0.518047 -0.200567 -0.178353 -0.331790 -0.370858 0.254007 0.302693 0.282594 0.238045 0.324449 0.249975 0.277623 0.279386 0.231532 0.373063 0.245166 0.375619 0.00000 2.06098411e+00 -3.68373781e-01 8.47938636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2385 -0.9363 2.1552 5.7414 -172.1181 -159.6635 -157.2244 -0.1902 1.6239 5.3805 -9.1161 3.3385 5.7776 -0.1902 1.6239 5.3805 577.3429 -38.0809 -59.8234 55.3230 -27.1191 58.6329 33.4621 -25.3772 -20.5601 13.6609 -14952.5137 -3331.7516 -502.3495 884.5860 -16.3736 400.2457 19.9041 -153.0541 -26.4310 -2823.2511 -2562.5543 -665.3147 -97.4741 -29.7165 98.1084 0 -1653.7745665 6.188E-9 4.002E-5 -6.777602,2.4820986,4.2955034,-0.1414168,1.2073631,4.0002788 C01 [X(C17H12Cl1N3O5)] 2.0609841 -0.3683738 0.8479386 @ -0.000001375 0.000014412 0.000012523 -0.000020536 0.000086636 -0.000063667 0.000038033 0.000055263 0.000003568 -0.000029628 -0.000092501 -0.000024964 -0.000013933 0.000019331 -0.000000470 0.000047441 0.000004627 -0.000032538 0.000074665 0.000109712 -0.000078721 -0.000005888 -0.000018655 0.000006174 -0.000007589 -0.000009843 0.000043598 -0.000018167 -0.000076888 0.000006728 -0.000045880 -0.000172040 0.000047644 -0.000008843 0.000009667 -0.000014254 0.000004594 0.000030723 -0.000015679 0.000017498 -0.000014554 0.000015606 0.000062244 0.000091973 0.000048806 0.000011312 -0.000024184 0.000008519 -0.000026667 -0.000028366 -0.000032713 -0.000015083 0.000011725 -0.000006530 -0.000002232 -0.000022471 0.000003795 0.000123522 -0.000051639 0.000015658 0.000010674 0.000041009 0.000012799 -0.000142388 0.000088681 -0.000038617 0.000052674 0.000022262 0.000028807 0.000001376 0.000004640 -0.000000666 -0.000019498 -0.000033973 -0.000013876 0.000018393 0.000016394 0.000008568 -0.000024074 0.000019025 0.000005404 -0.000025562 -0.000006714 0.000013840 -0.000004737 0.000009634 -0.000004977 0.000007314 -0.000007596 -0.000000863 -0.000006812 0.000022485 0.000007915 0.000006060 -0.000005176 0.000000298 -0.000006232 -0.000012156 -0.000000928 -0.000001589 -0.000009108 0.000006112 0.000011229 -0.000010291 0.000005466 -0.000017613 -0.000020279 0.000024448 -0.000003627 -0.000005425 0.000001288 -0.000039077 -0.000036342 0.000001900 361.65199999999976 AuxInfo=1/0/N:24,19,21,18,23,16,26,20,14,17,25,10,22,13,15,12,11,1,8,7,9,4,3,2,5,6/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,25.1,26.1/rA:38ClOOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s2s7;s3s10;s8s12;s13;s4s11;s10;s15;s14s16;s14;s17;s17;s9s20;s21;s19;s1s22s23;s8s24;s11;s7;s16;s18;s20;s19;s21;s23;s24;s2;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000213712 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H12ClN3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.65199999999976 0 1 AuxInfo=1/0/N:24,19,21,18,23,16,26,20,14,17,25,10,22,13,15,12,11,1,8,7,9,4,3,2,5,6/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,25.1,26.1/rA:38ClOOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s2s7;s3s10;s8s12;s13;s4s11;s10;s15;s14s16;s14;s17;s17;s9s20;s21;s19;s1s22s23;s8s24;s11;s7;s16;s18;s20;s19;s21;s23;s24;s2;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31515.inp" -scrdir="/scratch/" chk=000213712-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213712 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 35 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000247 0.000068 0.067047 0.027727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.373764e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.6503606370 292 684 292 96 96 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 38 38 38 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 0 361.65199999999976 AuxInfo=1/0/N:24,19,21,18,23,16,26,20,14,17,25,10,22,13,15,12,11,1,8,7,9,4,3,2,5,6/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,25.1,26.1/rA:38ClOOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s2s7;s3s10;s8s12;s13;s4s11;s10;s15;s14s16;s14;s17;s17;s9s20;s21;s19;s1s22s23;s8s24;s11;s7;s16;s18;s20;s19;s21;s23;s24;s2;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.388017 0.000000 6.480778 5.103084 0.000000 6.865529 2.662288 5.513409 0.000000 4.397294 7.435604 7.583101 4.926411 0.000000 2.973154 8.403102 8.071437 6.216435 2.283759 0.000000 7.195839 2.459863 2.717951 3.296525 6.958818 7.859947 0.000000 8.528968 6.899351 2.812243 8.016945 10.315460 10.555015 4.856750 0.000000 3.236160 7.369739 7.186042 5.086532 1.290559 1.285258 6.795552 9.801183 0.000000 7.932444 3.219751 2.418266 4.683911 8.267024 8.978999 1.455850 3.727687 7.992447 0.000000 7.065734 1.454218 3.887480 2.420171 6.580235 7.384778 1.474266 5.955767 6.372690 2.500865 0.000000 7.561758 4.549491 1.387525 5.632915 8.497490 9.028268 2.422093 2.436403 8.119324 1.412094 3.585909 0.000000 8.539679 5.630960 2.451195 7.004405 9.862327 10.256262 3.764209 1.385678 9.416692 2.473993 4.823364 1.440005 0.000000 9.718581 5.625227 3.754501 7.472608 10.860066 11.296343 4.285403 2.494654 10.438522 2.831721 5.150034 2.476997 1.452224 0.000000 6.129336 2.452600 4.451372 1.267611 5.071478 6.013772 2.448062 6.922350 4.946595 3.775846 1.554554 4.598454 5.960096 6.513001 0.000000 9.176780 3.253508 3.731030 5.378694 9.433574 10.144469 2.542224 4.260146 9.170400 1.427178 3.114163 2.471556 2.874848 2.453178 4.616114 0.000000 4.639203 3.831896 4.259809 2.413229 4.178301 4.769819 3.182279 6.836943 3.780995 4.360523 2.642383 4.775027 6.118393 6.916983 1.490490 5.429913 0.000000 9.986439 4.588151 4.239784 6.754193 10.649777 11.226843 3.802027 3.789310 10.309902 2.444466 4.434869 2.852787 2.505372 1.433115 5.930308 1.395415 6.608530 0.000000 10.769046 6.983450 4.910653 8.898990 12.198841 12.533173 5.717491 2.859376 11.727358 4.265090 6.556299 3.769297 2.459948 1.434107 7.924990 3.779665 8.272336 2.514452 0.000000 4.134602 4.927618 5.360521 2.827992 2.782085 3.556486 4.440633 8.031535 2.462111 5.698111 3.918854 6.050957 7.411188 8.282861 2.490244 6.795863 1.415654 7.998343 9.634748 0.000000 4.075205 4.444894 3.546008 3.710656 4.994964 5.070663 3.310601 5.900556 4.307472 4.094112 3.058186 4.158110 5.354280 6.266807 2.561620 5.230670 1.422460 6.199480 7.522734 2.444923 0.000000 2.838518 6.217811 5.817616 4.233580 2.369721 2.385751 5.480520 8.394225 1.490178 6.600510 5.091881 6.702149 7.979230 8.984230 3.793016 7.782153 2.450281 8.879741 10.262725 1.405993 2.819218 0.000000 2.750327 5.845364 4.189825 4.867707 4.772522 4.333549 4.605722 6.374665 3.834434 5.272042 4.464406 5.049231 6.107945 7.163266 3.840746 6.457917 2.454642 7.298895 8.307282 2.819542 1.406356 2.442599 0.000000 10.747709 8.032952 5.076847 9.707248 12.557801 12.768776 6.474468 2.453401 12.027822 5.077522 7.418143 4.225890 2.785979 2.447860 8.661596 4.900544 8.805600 3.775276 1.395440 10.108991 7.907561 10.577338 8.491622 0.000000 1.798162 6.616414 5.317219 5.089954 3.627263 2.957772 5.557129 7.650609 2.559551 6.428460 5.323592 6.277901 7.409735 8.494257 4.332886 7.645524 2.843399 8.580526 9.668988 2.451487 2.447714 1.419332 1.412751 9.842266 0.000000 9.657927 7.945085 4.158674 9.263961 11.639975 11.801488 6.061689 1.346922 11.090903 4.810119 7.108994 3.653947 2.336191 2.799431 8.170140 5.045028 8.119000 4.231239 2.435180 9.336195 7.141381 9.676065 7.571047 1.432703 8.871413 0.000000 6.890725 2.063814 3.919279 3.231870 6.994050 7.467743 2.090561 5.687244 6.591174 2.595711 1.103439 3.519303 4.587900 4.855124 2.209313 3.069290 2.864128 4.206536 6.189090 4.226200 2.856890 5.226048 4.202833 7.031926 5.228345 6.766515 0.000000 7.681568 2.684566 3.194736 3.236751 6.955083 8.129218 1.030254 5.373371 6.978011 2.099832 2.089028 3.005494 4.314225 4.812945 2.732982 3.022819 3.611463 4.286042 6.225584 4.673396 4.001023 5.786348 5.248198 6.987175 6.036340 6.573768 2.968168 0.000000 9.599961 2.586168 4.589674 5.018017 9.453484 10.273178 2.766799 5.354168 9.269033 2.172880 2.937124 3.447075 3.969289 3.458000 4.455977 1.095069 5.508390 2.179222 4.687995 6.827770 5.549275 7.941563 6.872964 5.895338 7.971323 6.124173 3.019913 3.104587 0.000000 10.973995 5.058828 5.335438 7.441833 11.561951 12.147383 4.703773 4.676986 11.234552 3.442863 5.164451 3.948434 3.491939 2.188387 6.705115 2.167426 7.488757 1.095676 2.751940 8.881966 7.135907 9.812225 8.264385 4.138238 9.546634 4.889819 4.910243 5.132001 2.525115 0.000000 5.004112 4.980129 6.108072 2.494076 2.477516 3.812205 4.840138 8.832361 2.638693 6.211010 4.232386 6.722739 8.126088 8.923078 2.682858 7.228411 2.177651 8.512270 10.314030 1.094454 3.439301 2.167299 3.913889 10.869492 3.440349 10.148549 4.721471 4.887960 7.122328 9.346518 0.000000 11.698846 7.316780 5.887014 9.446065 13.014628 13.375393 6.364225 3.955487 12.559520 4.915781 7.084214 4.659242 3.459474 2.189118 8.534078 4.139114 9.003553 2.751677 1.096112 10.392413 8.322228 11.090700 9.176541 2.173638 10.545556 3.441823 6.701489 6.846331 4.872148 2.533948 11.025836 0.000000 4.903575 4.113064 2.936342 4.078285 6.065078 6.139967 2.824271 5.023360 5.400653 3.279918 2.710570 3.302306 4.404184 5.247727 2.818418 4.348529 2.196280 5.211454 6.480879 3.445442 1.093233 3.912202 2.154529 6.902137 3.426724 6.219714 2.261314 3.699957 4.769808 6.144631 4.357426 7.263047 0.000000 2.845411 6.510155 4.172961 5.839486 5.728036 5.040815 5.105437 5.965280 4.721105 5.501383 5.103502 5.042200 5.892470 6.993077 4.731342 6.655875 3.447009 7.311936 8.004764 3.912500 2.173820 3.430607 1.093211 8.043634 2.167006 7.068145 4.686952 5.830331 7.200195 8.280773 5.006717 8.906222 2.480742 0.000000 11.659312 9.059243 6.133269 10.790069 13.615328 13.769530 7.562321 3.422192 13.060487 6.155727 8.483938 5.319029 3.879029 3.452530 9.742727 5.895210 9.874581 4.684417 2.176578 11.175651 8.942321 11.610369 9.473960 1.094408 10.828479 2.191935 8.067036 8.066107 6.847368 4.872806 11.950439 2.530751 7.932508 8.966059 0.000000 8.467818 1.000700 5.662370 2.062715 6.984630 8.149791 2.971443 7.678224 7.068946 3.982829 1.995118 5.271891 6.444947 6.519705 2.349695 4.139864 3.833016 5.500009 7.896657 4.696376 4.729720 6.065288 6.092946 8.924077 6.670992 8.776522 2.798959 2.927384 3.454230 5.967899 4.534042 8.244936 4.615522 6.880027 9.963147 0.000000 9.834434 8.920625 4.761587 10.078691 12.091356 12.152008 6.932609 2.076402 11.505023 5.764602 8.002819 4.511193 3.315621 3.896005 8.962130 6.106081 8.775132 5.327375 3.430710 9.918782 7.721517 10.129095 7.979392 2.198244 9.230757 1.096708 7.655254 7.428137 7.192266 5.975494 10.773906 4.355365 6.864695 7.374754 2.525424 9.728375 0.000000 6.057594 4.475001 1.006130 4.572872 6.700034 7.342393 2.085189 3.793182 6.380047 2.357332 3.199582 1.913344 3.246587 4.389547 3.552573 3.781246 3.385340 4.587429 5.664189 4.459047 2.902894 5.033127 3.709075 5.974548 4.722426 5.135022 3.414486 2.505118 4.449769 5.662679 5.147709 6.572216 2.489251 3.947513 7.048883 4.914974 5.765919 0.000000 C17H12ClN3O5 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 0 361.65199999999976 AuxInfo=1/0/N:24,19,21,18,23,16,26,20,14,17,25,10,22,13,15,12,11,1,8,7,9,4,3,2,5,6/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,25.1,26.1/rA:38ClOOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s2s7;s3s10;s8s12;s13;s4s11;s10;s15;s14s16;s14;s17;s17;s9s20;s21;s19;s1s22s23;s8s24;s11;s7;s16;s18;s20;s19;s21;s23;s24;s2;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3425820 0.0865670 0.0716773 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= 17020 NPrTT= 88152 LenC2= 13468 LenP2D= 42027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 276 276 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1653.25261579333 -1652.05220350132 1.200412292010 -1647.81293427860 4.239269222715 -1653.21901531367 -5.406081035070 -1653.65486570340 -0.435850389727 -1653.37659471158 0.278270991818 -1653.73353708363 -0.356942372044 -1653.77117543837 -0.037638354746 -1653.77339080547 -0.002215367098 -1653.77418960350 -0.000798798027 -1653.77422981692 -0.000040213418 -1653.77425259695 -0.000022780030 -1653.77428627577 -0.000033678827 -1653.77430717210 -0.000020896330 -1653.77431336169 -0.000006189589 -1653.77448607564 -0.000172713952 -1653.77448846210 -0.000002386458 -1653.77443748489 0.000050977207 -1653.77448995052 -0.000052465630 -1653.77449403493 -0.000004084404 -1653.77449405608 -0.000000021151 -1653.77449405670 -0.000000000623 -1653.77449405680 -0.000000000100 -1653.77449405684 -0.000000000033 -1653.77449406 24 1.647083221709e+03 -8.451680912055e+03 2.865172835652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278398 IEndB= 278398 NGot= 402653184 MDV= 402476983 LenX= 402476983 LenY= 402391278 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 9.27D+02 1.08D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 4.13D+02 4.34D+00. 114 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.78D+00 1.37D-01. 114 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.56D-03 5.39D-03. 109 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 7.43D-07 6.95D-05. 32 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 9.85D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.77D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 600 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.636 -9.789 285.769 -30.348 3.860 121.122 615.131 0.379 691.029 -80.777 35.980 254.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5804.900S 2017-11-16T16:12:48.000+01:00 -100.74591 -18.82413 -18.82198 -18.80985 -18.79925 -18.78311 -14.23442 -14.04373 -14.00652 -10.03693 -10.02810 -10.01986 -10.01422 -9.98317 -9.97643 -9.97272 -9.97212 -9.96880 -9.95912 -9.95614 -9.94545 -9.93825 -9.93351 -9.92660 -9.92464 -9.91971 -9.22469 -7.05106 -7.03694 -7.03546 -1.13362 -1.01044 -0.98696 -0.97853 -0.95812 -0.87453 -0.86985 -0.86680 -0.81616 -0.78269 -0.77640 -0.74309 -0.73619 -0.70212 -0.68734 -0.67508 -0.65798 -0.61535 -0.59527 -0.59508 -0.58770 -0.55952 -0.54767 -0.52477 -0.51558 -0.50154 -0.49483 -0.49196 -0.48703 -0.47806 -0.47461 -0.46522 -0.45230 -0.44817 -0.44391 -0.43947 -0.43078 -0.41559 -0.40663 -0.40224 -0.39531 -0.39191 -0.38924 -0.38043 -0.37162 -0.36829 -0.35947 -0.34254 -0.34056 -0.33183 -0.31898 -0.31216 -0.30982 -0.30807 -0.29757 -0.28623 -0.28231 -0.27408 -0.27002 -0.26885 -0.26051 -0.25428 -0.24563 -0.23417 -0.20803 -0.20122 -0.15810 -0.14655 -0.09261 -0.08996 -0.06533 -0.05900 -0.05394 -0.02481 0.02095 0.03026 0.04260 0.04479 0.05560 0.06464 0.07315 0.08899 0.09548 0.10073 0.10992 0.11417 0.11636 0.12077 0.12754 0.12794 0.12953 0.14439 0.14746 0.16051 0.16365 0.17200 0.17625 0.18415 0.18932 0.19404 0.20013 0.20806 0.21688 0.22085 0.23217 0.23703 0.24282 0.24701 0.24991 0.25647 0.26184 0.26657 0.27560 0.28549 0.28809 0.29453 0.29967 0.30464 0.30861 0.31179 0.31648 0.32238 0.32462 0.32792 0.33044 0.33970 0.34915 0.35059 0.35518 0.35915 0.36214 0.36715 0.37097 0.37404 0.38071 0.38656 0.39068 0.39890 0.40361 0.41029 0.41650 0.42243 0.42813 0.43749 0.43885 0.44218 0.45294 0.46555 0.46862 0.47420 0.48293 0.49578 0.51052 0.51852 0.52494 0.53487 0.54185 0.54949 0.55993 0.56123 0.57418 0.58241 0.59159 0.59538 0.60154 0.61108 0.61404 0.62188 0.62290 0.64722 0.65852 0.66750 0.67665 0.68245 0.68435 0.69314 0.70486 0.71007 0.72058 0.73785 0.74656 0.75372 0.76721 0.77196 0.77665 0.78672 0.80468 0.81551 0.82409 0.83345 0.84217 0.85184 0.87205 0.89481 0.90498 0.91056 0.92416 0.93569 0.94260 0.94776 0.95821 0.95964 0.97050 0.99197 1.01403 1.02865 1.04190 1.04918 1.06521 1.09489 1.10914 1.11290 1.12833 1.14277 1.15759 1.16525 1.20906 1.23081 1.23346 1.28843 1.30972 1.33785 1.38506 1.41447 1.44104 1.48067 1.52392 1.52696 1.63633 1.69002 1.71663 1.75102 5.84103 5.87102 5.88835 8.79748 22.22598 22.28151 22.45007 22.46093 22.51538 22.53282 22.54076 22.56626 22.56655 22.60546 22.62518 22.64120 22.66267 22.71002 22.71791 22.73090 22.76776 31.30658 31.50536 31.53828 41.42767 41.49098 41.51178 41.51719 41.53177 217.70237 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 38 Cl O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.065733 -0.435054 -0.374372 -0.215250 -0.180824 -0.164237 -0.467832 0.023792 0.007675 0.160664 -0.198088 0.063155 -0.157322 0.489689 0.058308 -0.306262 0.355872 -0.453546 -0.323948 -0.454628 -0.364024 0.517941 -0.200507 -0.178353 -0.331763 -0.370867 0.253970 0.302673 0.282598 0.238038 0.324463 0.250001 0.277590 0.279354 0.231515 0.373068 0.245163 0.375614 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O O N N N C C C C C C C C C C C C C C C C C 0.065733 -0.061986 0.001242 -0.215250 -0.180824 -0.164237 -0.165159 0.023792 0.007675 0.160664 0.055882 0.063155 -0.157322 0.489689 0.058308 -0.023664 0.355872 -0.215508 -0.073947 -0.130165 -0.086434 0.517941 0.078847 0.053162 -0.331763 -0.125704 0.00000 2.10157413e+00 1.77984526e-01 -8.08823435e-01 3.56635689e+02 -9.78882789e+00 2.85768882e+02 -3.03475885e+01 3.86005913e+00 1.21121768e+02 -8.4554 -3.2690 -2.4240 -0.0010 -0.0009 -0.0007 15.3847 20.2474 23.6289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3283 20.0792 23.5627 42.0014 48.3334 61.0996 84.9905 107.5612 125.8325 133.7389 148.4536 165.7886 190.6719 218.7252 240.8020 257.2613 264.5604 278.4814 286.1017 328.2537 341.5661 345.0233 415.8811 425.6845 429.4233 439.2194 461.6069 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