Gaussian 09 GINC-KIMIK2032 CBGUSER 000292045 EM64L-G09RevD.01 10-Apr-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 286.2443999999998 0 1 AuxInfo=1/0/N:12,18,13,8,21,19,20,16,17,11,15,14,7,10,9,5,4,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:38S1O1O1NNNC3CC3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s4s5;s2s5s7;s6s7;s8;s5;s6;s3s6;s14;s14;s15;s16;s17;s19s20;s8;s8;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16087.inp" -scrdir="/scratch/" chk=000292045.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 000292045 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 9 10 15 7 8 9 9 10 13 11 14 15 10 11 12 22 23 24 25 26 27 28 29 30 16 17 18 19 31 20 32 33 34 35 21 36 21 37 38 1.6425 1.2005 1.2098 1.4435 1.4816 1.4007 1.408 1.4423 1.4739 1.419 1.4574 1.4384 1.5073 1.3522 1.5247 1.121 1.1131 1.1028 1.0946 1.1012 1.0971 1.1056 1.1059 1.1059 1.4059 1.4036 1.4989 1.3963 1.0873 1.3971 1.0904 1.1056 1.0984 1.0989 1.3989 1.0894 1.3985 1.0899 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 8 9 9 10 11 11 14 4 4 10 4 4 4 12 12 22 1 1 4 2 2 5 6 6 7 8 8 8 25 25 26 5 5 5 28 28 29 6 6 16 3 3 6 14 14 19 14 14 20 15 15 15 33 33 34 16 16 21 17 17 21 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 8 9 9 10 13 13 14 15 15 10 11 11 12 22 23 22 23 23 4 5 5 5 7 7 7 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 17 17 6 18 18 19 31 31 20 32 32 33 34 35 34 35 35 21 36 36 21 37 37 20 38 38 123.9701 110.5753 123.8542 111.8409 123.7386 124.4063 119.2081 120.8253 119.9147 106.189 123.9487 129.8583 112.195 107.9779 108.3295 110.185 111.3022 106.6352 126.4204 126.3352 107.2216 123.793 132.0683 104.0826 125.815 114.625 119.5591 112.7543 111.2201 110.9238 106.9905 107.9301 106.7379 110.7519 109.4845 110.5887 108.935 108.1145 108.9209 118.7739 120.1677 121.0415 119.4272 123.872 116.6948 119.0199 120.8991 120.081 118.9744 120.6113 120.4125 109.4407 112.5763 112.9164 106.4233 106.6243 108.4914 120.4587 119.5973 119.9438 120.5279 119.4627 120.009 119.9742 120.0153 120.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 7 9 9 9 7 7 8 8 10 10 13 13 9 9 13 13 9 9 9 10 10 10 14 14 15 15 11 11 15 15 11 11 14 14 4 4 11 11 4 4 10 10 4 4 4 22 22 22 23 23 23 6 6 17 17 6 6 16 16 3 3 3 6 6 6 14 14 31 31 14 14 32 32 16 16 36 36 17 17 37 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 11 10 11 12 22 23 12 22 23 1 5 1 5 1 4 1 4 2 7 2 7 28 29 30 28 29 30 7 24 7 24 16 17 16 17 3 18 3 18 2 5 2 5 6 24 6 24 25 26 27 25 26 27 25 26 27 19 31 19 31 20 32 20 32 33 34 35 33 34 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 -168.8243 11.8408 -2.7979 177.8672 75.6986 -162.688 -47.5651 -88.5047 33.1087 148.2315 -178.5237 3.1307 -12.4779 169.1765 179.4056 -2.247 -1.9107 176.4367 -177.042 0.5239 4.2847 -178.1494 -61.3512 178.5065 58.4841 117.1678 -2.9745 -122.9969 -41.2096 139.1452 141.4118 -38.2334 -43.8697 137.6102 133.5333 -44.9868 176.5627 -4.2968 -0.7976 178.3429 178.6156 1.3408 -2.1031 -179.378 172.1013 -8.2695 -7.0666 172.5626 -57.2502 62.9337 -178.4328 -177.5917 -57.4079 61.2256 64.3268 -175.4894 -56.8559 -179.2189 0.6954 -0.7122 179.2021 178.9426 -0.5639 0.4565 -179.0499 5.84 -112.289 124.434 -173.2584 68.6126 -54.6643 0.4794 -179.69 -179.4356 0.395 0.0345 179.8281 179.542 -0.6645 -0.0008 -179.9891 -179.8308 0.1809 -0.261 179.7273 179.9465 -0.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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= 13530 NPrTT= 68387 LenC2= 12012 LenP2D= 38144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.02D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00450 0.00620 0.00714 0.00730 0.00957 0.01023 0.01089 0.01161 0.01275 0.01372 0.01557 0.01638 0.01730 0.01905 0.02033 0.02073 0.02084 0.02104 0.02106 0.02114 0.02118 0.02123 0.02202 0.03304 0.03523 0.03957 0.04181 0.05382 0.05515 0.05749 0.07079 0.07375 0.07444 0.07683 0.09533 0.12866 0.15255 0.15711 0.15970 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16013 0.16046 0.16105 0.16135 0.16358 0.21966 0.21996 0.22025 0.23344 0.23485 0.23965 0.24348 0.24727 0.24941 0.24983 0.24986 0.24999 0.25007 0.25209 0.26544 0.29808 0.30423 0.31668 0.32063 0.32344 0.32879 0.33035 0.33051 0.33064 0.33088 0.33547 0.33590 0.33863 0.34000 0.34090 0.34364 0.34597 0.34702 0.34838 0.34925 0.35087 0.35102 0.35959 0.36561 0.36766 0.36966 0.39342 0.41134 0.41664 0.42089 0.43043 0.43215 0.44202 0.44640 0.45550 0.45935 0.46016 0.51996 0.55963 0.84995 1.01564 RFO step: Lambda=-2.64192671D-06. 1 2 3 0.00207450 0.00000340 0.00000000 0.00000260 0.00000126 0.00000126 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.21622 2.37827 2.37875 2.67861 2.78131 2.64630 2.65261 2.68962 2.76596 2.67036 2.75744 2.70793 2.81983 2.60456 2.91652 2.08606 2.09136 2.06940 2.08867 2.08512 2.08788 2.08388 2.08198 2.08372 2.67388 2.66797 2.88247 2.66784 2.07051 2.66517 2.06375 2.07832 2.09220 2.08660 2.67233 2.07063 2.67286 2.06981 2.07047 2.18973 1.94014 2.15313 1.95450 2.17291 2.15527 2.10423 2.09295 2.07839 1.85400 2.17524 2.25311 1.97058 1.85844 1.88805 1.91514 1.94167 1.88632 2.22225 2.20719 1.85371 2.18842 2.27107 1.82213 2.19920 2.01642 2.06743 1.95550 1.92261 1.91711 1.89058 1.88816 1.88825 1.92793 1.87226 1.92624 1.92090 1.89370 1.92304 2.07420 2.10674 2.10193 2.11912 2.13338 2.03068 2.08985 2.09310 2.10018 2.08567 2.09386 2.10362 1.87715 1.94612 1.95593 1.88432 1.91247 1.88654 2.09697 2.08782 2.09830 2.10348 2.08417 2.09547 2.08839 2.09662 2.09817 -3.10524 -0.00432 0.01642 3.11734 1.43153 -2.74894 -0.72506 -1.68782 0.41490 2.43878 -3.13719 -0.00342 -0.01503 3.11875 3.12180 -0.01206 0.01315 -3.12071 -3.06503 0.02153 0.04402 3.13057 -1.10609 3.08338 0.98805 2.07213 -0.02158 -2.11691 -0.75189 2.37218 2.52323 -0.63588 -0.80400 2.36473 2.20516 -0.90929 3.00952 -0.13587 -0.00052 3.13728 3.06054 -0.02237 -0.03793 -3.12084 2.96334 -0.16026 -0.22857 2.93100 -1.03412 1.07176 -3.13316 -3.10411 -0.99824 1.08003 1.09255 -3.08477 -1.00650 -3.12177 0.00846 -0.00724 3.12299 3.10947 -0.04242 -0.00455 3.12675 0.18269 -1.88002 2.28568 -2.95508 1.26540 -0.85208 0.01253 3.13897 -3.11766 0.00878 0.01115 3.14001 -3.12009 0.00877 -0.00601 3.13493 -3.13236 0.00858 -0.00590 3.13635 -3.13469 0.00756 -0.00003 0.00001 -0.00031 0.00014 -0.00014 -0.00011 -0.00017 0.00009 -0.00008 0.00001 -0.00017 -0.00026 -0.00022 -0.00010 0.00005 0.00024 0.00010 0.00013 -0.00018 -0.00010 -0.00013 0.00004 0.00001 0.00004 -0.00022 -0.00023 -0.00024 -0.00027 -0.00009 -0.00026 -0.00001 -0.00003 -0.00012 -0.00008 -0.00026 -0.00010 -0.00030 -0.00008 -0.00011 0.00001 0.00008 -0.00009 0.00009 -0.00006 -0.00003 0.00016 -0.00001 -0.00016 -0.00007 0.00003 0.00004 -0.00005 0.00001 -0.00004 0.00001 0.00005 0.00002 0.00007 0.00002 -0.00009 0.00001 0.00001 -0.00002 0.00006 0.00004 -0.00010 0.00009 0.00003 -0.00004 -0.00005 -0.00003 -0.00001 -0.00003 -0.00003 -0.00007 0.00003 0.00005 0.00005 0.00006 -0.00008 0.00001 -0.00005 -0.00003 0.00008 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00014 0.00004 0.00004 0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00004 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00015 -0.00009 0.00013 -0.00011 0.00001 -0.00004 0.00000 -0.00005 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00012 -0.00008 -0.00008 0.00012 0.00016 0.00016 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00049 -0.00007 -0.00034 0.00039 -0.00004 -0.00018 -0.00005 0.00003 0.00011 0.00026 -0.00020 -0.00065 -0.00031 -0.00024 0.00003 0.00034 0.00015 0.00019 -0.00033 -0.00017 -0.00018 0.00005 0.00000 0.00006 -0.00022 -0.00023 -0.00043 -0.00028 -0.00017 -0.00024 -0.00006 -0.00009 -0.00027 -0.00005 -0.00030 -0.00016 -0.00036 -0.00012 -0.00017 -0.00012 0.00008 0.00009 0.00001 -0.00005 0.00003 -0.00013 0.00022 -0.00005 -0.00018 0.00005 0.00013 -0.00025 0.00011 -0.00024 0.00006 -0.00008 0.00045 0.00007 -0.00001 -0.00006 -0.00004 -0.00003 0.00013 -0.00012 0.00029 -0.00018 0.00008 0.00008 0.00008 -0.00013 -0.00005 -0.00008 -0.00017 -0.00006 -0.00021 0.00016 0.00014 0.00014 0.00002 -0.00014 0.00010 -0.00016 -0.00029 0.00040 -0.00012 0.00007 0.00006 -0.00007 0.00000 0.00007 -0.00002 0.00041 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0.00012 -0.00031 0.00010 0.00001 -0.00008 0.00009 0.00011 -0.00020 0.00037 0.00015 -0.00016 -0.00015 -0.00014 -0.00009 -0.00008 -0.00011 -0.00029 0.00011 0.00018 0.00019 0.00011 -0.00022 0.00009 -0.00008 0.00001 0.00004 -0.00012 0.00007 0.00005 -0.00004 0.00000 0.00003 0.00004 -0.00050 0.00022 -0.00006 0.00012 0.00017 0.00005 -0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00003 0.00001 -0.00005 -0.00045 -0.00002 0.00078 0.00121 0.00216 0.00218 0.00245 0.00078 0.00079 0.00106 -0.00158 0.00028 -0.00037 0.00148 0.00052 -0.00132 0.00092 -0.00092 0.00122 0.00176 0.00082 0.00136 -0.00023 -0.00025 -0.00024 0.00021 0.00019 0.00020 0.00063 -0.00026 0.00109 0.00021 -0.00006 0.00074 -0.00049 0.00030 0.00332 -0.00326 0.00372 -0.00286 -0.00091 -0.00149 -0.00137 -0.00195 -0.00112 -0.00022 -0.00059 0.00031 0.00003 0.00019 0.00007 0.00012 0.00027 0.00016 -0.00060 -0.00044 -0.00055 0.00031 0.00055 -0.00049 -0.00025 -0.00051 -0.00028 0.00030 0.00053 -0.00061 -0.00027 -0.00029 0.00603 0.00637 0.00635 0.00028 0.00030 0.00005 0.00007 0.00009 0.00008 -0.00014 -0.00015 0.00011 -0.00010 0.00008 -0.00012 -0.00030 -0.00009 -0.00028 -0.00008 3.21604 2.37818 2.37850 2.67882 2.78102 2.64613 2.65247 2.68973 2.76581 2.67037 2.75727 2.70752 2.81948 2.60444 2.91661 2.08648 2.09154 2.06962 2.08839 2.08496 2.08768 2.08394 2.08200 2.08380 2.67359 2.66769 2.88206 2.66754 2.07036 2.66487 2.06373 2.07829 2.09205 2.08643 2.67201 2.07046 2.67251 2.06969 2.07030 2.18966 1.94038 2.15299 1.95474 2.17270 2.15524 2.10456 2.09292 2.07804 1.85386 2.17535 2.25315 1.97036 1.85841 1.88761 1.91528 1.94182 1.88674 2.22246 2.20731 1.85340 2.18852 2.27108 1.82205 2.19929 2.01653 2.06723 1.95587 1.92277 1.91695 1.89043 1.88802 1.88816 1.92785 1.87214 1.92595 1.92101 1.89388 1.92323 2.07431 2.10652 2.10202 2.11904 2.13338 2.03072 2.08973 2.09317 2.10023 2.08563 2.09386 2.10365 1.87719 1.94562 1.95615 1.88427 1.91259 1.88671 2.09701 2.08780 2.09827 2.10346 2.08421 2.09544 2.08842 2.09664 2.09813 -3.10570 -0.00434 0.01721 3.11856 1.43369 -2.74676 -0.72261 -1.68704 0.41569 2.43984 -3.13877 -0.00314 -0.01540 3.12023 3.12232 -0.01338 0.01407 -3.12163 -3.06381 0.02329 0.04484 3.13193 -1.10632 3.08313 0.98781 2.07234 -0.02139 -2.11672 -0.75126 2.37192 2.52432 -0.63568 -0.80406 2.36547 2.20467 -0.90899 3.01284 -0.13913 0.00320 3.13442 3.05963 -0.02386 -0.03930 -3.12279 2.96222 -0.16048 -0.22916 2.93132 -1.03409 1.07195 -3.13309 -3.10400 -0.99796 1.08019 1.09195 -3.08520 -1.00705 -3.12146 0.00901 -0.00773 3.12274 3.10896 -0.04269 -0.00425 3.12728 0.18208 -1.88029 2.28539 -2.94904 1.27177 -0.84574 0.01281 3.13927 -3.11762 0.00885 0.01124 3.14009 -3.12023 0.00862 -0.00591 3.13482 -3.13228 0.00845 -0.00620 3.13626 -3.13497 0.00749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000085 0.008727 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.753299e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 9 10 15 7 8 9 9 10 13 11 14 15 10 11 12 22 23 24 25 26 27 28 29 30 16 17 18 19 31 20 32 33 34 35 21 36 21 37 38 1.702 1.2585 1.2588 1.4175 1.4718 1.4004 1.4037 1.4233 1.4637 1.4131 1.4592 1.433 1.4922 1.3783 1.5434 1.1039 1.1067 1.0951 1.1053 1.1034 1.1049 1.1027 1.1017 1.1027 1.415 1.4118 1.5253 1.4118 1.0957 1.4103 1.0921 1.0998 1.1071 1.1042 1.4141 1.0957 1.4144 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 8 9 9 10 11 11 14 4 4 10 4 4 4 12 12 22 1 1 4 2 2 5 6 6 7 8 8 8 25 25 26 5 5 5 28 28 29 6 6 16 3 3 6 14 14 19 14 14 20 15 15 15 33 33 34 16 16 21 17 17 21 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 8 9 9 10 13 13 14 15 15 10 11 11 12 22 23 22 23 23 4 5 5 5 7 7 7 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 17 17 6 18 18 19 31 31 20 32 32 33 34 35 34 35 35 21 36 36 21 37 37 20 38 38 125.4626 111.1618 123.3653 111.9848 124.4988 123.4879 120.5633 119.917 119.0832 106.2261 124.6322 129.0935 112.9061 106.4806 108.1771 109.7297 111.2494 108.0779 127.3257 126.4629 106.2097 125.3871 130.1229 104.4004 126.0051 115.5325 118.4551 112.0418 110.1576 109.8423 108.3224 108.1837 108.1887 110.4624 107.2724 110.3654 110.0596 108.5008 110.1821 118.8427 120.7074 120.4315 121.4168 122.2334 116.3494 119.7396 119.9258 120.3314 119.4999 119.9691 120.5283 107.553 111.5045 112.0666 107.9639 109.5763 108.091 120.1474 119.6234 120.2235 120.5205 119.4141 120.0614 119.6559 120.1278 120.2163 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 9 9 7 7 7 9 9 9 7 7 8 8 10 10 13 13 9 9 13 13 9 9 9 10 10 10 14 14 15 15 11 11 15 15 11 11 14 14 4 4 11 11 4 4 10 10 4 4 4 22 22 22 23 23 23 6 6 17 17 6 6 16 16 3 3 3 6 6 6 14 14 31 31 14 14 32 32 16 16 36 36 17 17 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 11 10 11 12 22 23 12 22 23 1 5 1 5 1 4 1 4 2 7 2 7 28 29 30 28 29 30 7 24 7 24 16 17 16 17 3 18 3 18 2 5 2 5 6 24 6 24 25 26 27 25 26 27 25 26 27 19 31 19 31 20 32 20 32 33 34 35 33 34 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 -177.9174 -0.2477 0.941 178.6107 82.0204 -157.5027 -41.5429 -96.7049 23.772 139.7318 -179.7478 -0.1958 -0.8611 178.6909 178.866 -0.6911 0.7534 -178.8037 -175.6131 1.2334 2.5219 179.3684 -63.3743 176.6648 56.6113 118.7242 -1.2367 -121.2902 -43.0801 135.9159 144.5705 -36.4334 -46.0661 135.489 126.3464 -52.0985 172.4326 -7.7848 -0.0299 179.7527 175.3559 -1.2817 -2.1734 -178.8111 169.7872 -9.1825 -13.0962 167.9342 -59.2505 61.4071 -179.5169 -177.8525 -57.1948 61.8811 62.5982 -176.7441 -57.6682 -178.8644 0.4849 -0.415 178.9342 178.1594 -2.4304 -0.2607 179.1494 10.4673 -107.717 130.9601 -169.3134 72.5023 -48.8206 0.7177 179.8495 -178.6288 0.5029 0.6387 179.9095 -178.7681 0.5027 -0.3444 179.618 -179.4709 0.4915 -0.3383 179.6994 -179.6043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2443999999998 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5.637188 6.773115 2.513247 4.501089 4.949506 3.358367 1.543355 3.443547 4.535543 3.595614 0.000000 3.248300 2.966503 7.795344 3.659258 1.463683 5.699053 3.725291 5.014762 2.537739 2.543030 5.036133 5.794601 0.000000 6.841597 2.978244 2.805604 4.419140 4.600858 1.459175 3.093278 5.290839 5.178588 3.267432 2.494590 6.064846 5.603538 0.000000 7.630360 4.325215 1.258779 4.911410 5.739403 1.432972 3.697902 5.355393 6.005535 4.412555 2.463752 5.517878 6.936673 2.493059 0.000000 6.682944 3.602958 3.926633 4.450585 4.716392 2.474532 3.391633 5.224492 5.152701 3.634167 3.017501 6.285276 5.701661 1.414956 3.605571 0.000000 7.751224 3.118597 2.928953 5.507943 5.232225 2.495289 4.125511 6.524113 6.075805 3.877551 3.669180 7.208413 5.969328 1.411831 3.073976 2.453375 0.000000 7.648086 5.129138 2.441184 4.970182 6.141990 2.514028 4.034541 5.112106 6.160252 4.983521 2.823807 4.858744 7.416266 3.863760 1.525336 4.868089 4.522908 0.000000 7.465523 4.228108 4.868119 5.556757 5.427481 3.770555 4.568205 6.417334 6.027621 4.476700 4.385478 7.578729 6.143665 2.444788 4.800420 1.411758 2.830401 6.167998 0.000000 8.439817 3.832695 4.098422 6.436226 5.888072 3.780201 5.137975 7.512384 6.837777 4.682342 4.854702 8.359611 6.402539 2.437896 4.409492 2.823018 1.410347 5.894778 2.445341 0.000000 8.313361 4.333853 4.941190 6.462216 5.978347 4.282698 5.327132 7.472150 6.820114 4.945628 5.149622 8.527643 6.485287 2.823922 5.128936 2.449111 2.452708 6.604904 1.414136 1.414417 0.000000 2.720333 5.609613 7.608250 2.075243 3.928634 5.442506 3.392611 1.103896 2.598288 4.361991 4.061226 2.179636 5.114884 6.133616 6.416320 5.893328 7.366215 6.213345 6.963376 8.246768 8.075453 0.000000 4.163596 5.221641 6.114301 2.099347 4.285155 4.113079 2.754603 1.106701 3.323218 4.118160 2.823085 2.201093 5.692013 4.920445 4.962343 4.716306 6.257977 4.800976 5.937750 7.219901 7.090046 1.789294 0.000000 5.472633 4.236067 3.905880 2.718537 4.402806 2.128380 2.130054 2.728406 4.070434 3.538394 1.095081 3.039903 5.841476 3.352647 2.702423 3.738867 4.577805 2.574474 5.144313 5.778812 6.019257 3.792867 2.301634 0.000000 4.751909 5.346775 5.919903 2.805943 4.675110 4.315012 3.179048 2.209960 3.889194 4.402644 3.095516 1.105277 6.009659 5.579500 4.671788 6.013613 6.649863 3.859849 7.370423 7.897177 8.216702 3.112801 2.589762 2.473882 0.000000 3.552732 5.759528 7.476707 2.792682 4.373811 5.613702 3.762878 2.184745 3.301635 4.658634 4.269799 1.103398 5.492547 6.681507 6.220024 6.963329 7.719647 5.555463 8.203637 8.855910 9.076020 2.501824 3.110361 3.907691 1.790501 0.000000 4.689852 6.687522 7.388648 3.455756 5.527225 5.708238 4.326420 2.181801 4.380348 5.578897 4.396779 1.104860 6.812256 6.853950 6.158174 6.986671 8.062597 5.373013 8.290587 9.213562 9.320442 2.527988 2.525342 3.646956 1.790118 1.788654 0.000000 3.238317 3.718463 8.481308 4.093905 2.118238 6.321082 4.317193 5.350717 2.885548 3.255125 5.639062 6.316756 1.102739 6.079106 7.643622 5.929008 6.498740 8.198073 6.205783 6.761311 6.622816 5.263492 5.969647 6.413761 6.666652 6.052388 7.260009 0.000000 4.323358 2.494328 7.478375 4.295966 2.076970 5.569939 4.001771 5.734233 3.400251 2.579764 5.170610 6.478376 1.101738 5.309594 6.756001 5.538112 5.421949 7.379610 5.851244 5.752995 5.959429 5.977841 6.314274 6.099878 6.532878 6.240271 7.536992 1.806460 0.000000 3.155824 3.721476 8.449579 4.061389 2.116967 6.392122 4.315599 5.294792 2.841347 3.268561 5.633614 5.844099 1.102660 6.468352 7.534620 6.673717 6.821361 7.837230 7.198412 7.345626 7.524128 5.331880 6.123763 6.346698 6.098142 5.341557 6.850223 1.789854 1.807744 0.000000 6.232050 4.086700 4.365510 3.974461 4.675928 2.685667 3.173307 4.509963 4.810888 3.770112 2.789713 5.661036 5.806221 2.179319 3.834729 1.095668 3.443785 4.857922 2.180788 3.918542 3.443703 5.118937 3.868557 3.272552 5.504054 6.421524 6.255139 5.964643 5.849425 6.737955 0.000000 8.111379 3.278787 2.659953 5.853309 5.538517 2.720444 4.439090 6.872543 6.421111 4.153897 3.931010 7.346674 6.235886 2.174011 2.914551 3.441259 1.092087 4.236244 3.922377 2.178643 3.444124 7.784262 6.696266 4.801343 6.668939 7.791504 8.227680 6.908482 5.622955 6.966075 4.342864 0.000000 8.688471 5.956641 2.535807 6.046061 7.133865 3.407339 5.094282 6.165658 7.207248 5.944802 3.902005 5.788464 8.353434 4.618054 2.132623 5.700066 5.051619 1.099802 6.921564 6.393193 7.221701 7.265825 5.854030 3.661561 4.741032 6.444699 6.233646 9.176560 8.244858 8.741713 5.778406 4.602224 0.000000 7.579105 5.712783 3.104156 4.887033 6.405497 2.916347 4.172216 4.726104 6.198443 5.360782 2.911886 4.456551 7.775129 4.273656 2.188729 5.012885 5.170289 1.107144 6.366232 6.484662 7.003345 5.795018 4.259673 2.268108 3.526108 5.302019 4.779014 8.473441 7.871168 8.205096 4.768698 5.068151 1.785053 0.000000 6.993138 4.727237 3.229490 4.470201 5.553887 2.757239 3.634903 4.687853 5.559219 4.508279 2.700372 4.256262 6.786861 4.161443 2.193478 5.208953 4.789825 1.104179 6.527523 6.196349 6.950264 5.783266 4.615960 2.535023 3.208102 4.790568 4.886772 7.642100 6.793101 7.085076 5.194828 4.426229 1.800711 1.790030 0.000000 7.639626 5.035436 5.814708 5.947616 5.881022 4.645918 5.162176 6.701800 6.357214 5.127561 5.073316 7.988311 6.550467 3.436229 5.706703 2.173232 3.926107 7.006985 1.095728 3.440880 2.181826 7.108064 6.164502 5.731691 7.904852 8.634226 8.626581 6.436112 6.361183 7.629800 2.506709 5.018087 7.798256 7.078294 7.380792 0.000000 9.261371 4.427863 4.648485 7.352629 6.613198 4.661324 6.035963 8.484762 7.670523 5.436724 5.782817 9.268494 6.965835 3.428274 5.119748 3.918304 2.169345 6.579670 3.439348 1.095297 2.179985 9.228700 8.245111 6.722235 8.761673 9.709138 10.154952 7.352441 6.187047 7.863788 5.013823 2.503057 6.955588 7.271634 6.856306 4.348803 0.000000 9.059566 5.188666 5.926397 7.395277 6.759886 5.378305 6.322694 8.422716 7.645982 5.839944 6.220234 9.537805 7.106012 3.919565 6.196122 3.442014 3.444769 7.684385 2.180730 2.181933 1.095644 8.957084 8.042819 7.087143 9.269961 10.065718 10.327483 7.130580 6.530955 8.163622 4.349699 4.349377 8.270507 8.079899 8.038698 2.515646 2.514493 0.000000 0.4228985 0.1993682 0.1564287 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= 243 243 243 243 243 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 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= 13530 NPrTT= 68387 LenC2= 11975 LenP2D= 37931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.63D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1292.90992725153 -1292.90545135371 0.004475897818 -1292.38447350181 0.520977851902 -1293.06177666764 -0.677303165834 -1293.24393772413 -0.182161056490 -1293.31913635268 -0.075198628551 -1293.33205864342 -0.012922290741 -1293.33361345758 -0.001554814162 -1293.33385745006 -0.000243992474 -1293.33392226642 -0.000064816364 -1293.33393845059 -0.000016184167 -1293.33394244015 -0.000003989557 -1293.33421436569 -0.000271925544 -1293.33421477359 -0.000000407902 -1293.33421498336 -0.000000209768 -1293.33421533583 -0.000000352468 -1293.33421538355 -0.000000047722 -1293.33421538872 -0.000000005169 -1293.33421538889 -0.000000000172 -1293.33421538890 -0.000000000014 -1293.33421538897 -0.000000000064 -1293.33421539 21 1.288653967756e+03 -6.665760666854e+03 2.267035946906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09314617e-01 -7.67126396e-01 5.20311829e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038981302 0.012539308 0.008544871 -0.062565868 0.017706981 -0.050052427 -0.070273883 -0.011273657 -0.019482427 -0.012927383 -0.006001345 -0.009829727 -0.001789885 -0.002362221 0.003185390 0.010499719 0.004307564 0.002175016 0.026263334 0.021180173 0.003813188 -0.000140890 0.010501974 0.010731702 -0.031049299 -0.006423481 -0.005048989 0.067513834 -0.015137902 0.046251696 -0.017610349 -0.023812236 0.002619822 0.007585622 -0.003398147 -0.005260752 -0.000256226 -0.001289349 -0.000779194 0.003376688 -0.012735696 -0.000164075 0.053286890 0.018101779 0.018067024 0.002097992 -0.003219429 0.000501145 -0.000188891 -0.004544757 -0.003643108 0.005857619 -0.017482114 -0.004921575 0.000699992 0.006988695 0.007700848 -0.005525415 0.000109680 -0.007826168 -0.005770756 0.008519753 0.000093841 -0.007893998 -0.001569039 -0.007413013 0.001635238 0.002231896 -0.002993421 -0.000038109 0.004107400 -0.002896161 -0.006149877 -0.002610056 -0.002594903 0.001205056 0.002968560 -0.000388066 0.001010099 -0.003419015 0.004290263 0.000093402 -0.002105552 0.000315930 -0.000237669 -0.004456341 0.003020835 -0.000960073 -0.000960797 0.001805790 0.003096571 -0.002321708 0.003536640 0.001160479 0.000284116 -0.000621211 -0.002397511 0.004207099 0.001292753 0.002594575 0.000513950 0.004947570 0.003993581 0.003444954 0.000109430 -0.000041686 0.002479944 0.003593794 -0.002177725 0.000779761 -0.002927386 -0.002956503 0.004149256 0.000245054 0.070273883 0.016100493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.35026538385 -1293.35033178291 -0.000066399061 -1293.35032883273 0.000002950178 -1293.35033276056 -0.000003927823 -1293.35033295062 -0.000000190059 -1293.35033300683 -0.000000056218 -1293.35033301903 -0.000000012200 -1293.35033301973 -0.000000000693 -1293.35033301985 -0.000000000122 -1293.35033301983 0.000000000014 -1293.35033302 10 1.287963480042e+03 -6.630173125348e+03 2.249524649682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -88.050403 -18.763117 -18.755240 -14.074342 -14.070344 -14.068503 -10.025909 -10.021730 -10.019715 -9.979095 -9.975626 -9.959499 -9.953890 -9.937385 -9.918701 -9.913633 -9.910776 -9.909329 -9.908364 -9.907864 -9.906953 -7.652169 -5.675937 -5.668568 -5.662764 -0.987790 -0.970568 -0.945781 -0.892059 -0.865737 -0.778731 -0.749260 -0.725751 -0.704075 -0.690900 -0.679415 -0.669321 -0.661774 -0.605755 -0.597377 -0.575195 -0.566218 -0.548483 -0.535788 -0.508283 -0.490236 -0.478043 -0.455098 -0.448501 -0.442451 -0.434998 -0.429642 -0.416092 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 0.74104 1.22736 0.97762 1.00878 1.07132 0.84301 1.78982 1.80415 1.80183 0.21332 0.21075 0.21136 0.57635 0.76212 0.72827 0.36707 0.82291 0.79875 1.13254 0.85912 0.97744 0.86263 1.11181 1.20145 1.05641 0.29293 0.40395 0.30776 1.13254 0.85915 0.97702 0.86203 1.04809 1.30717 1.01601 0.21892 0.42652 0.36756 1.15915 0.83104 0.81897 0.73555 0.99061 1.02590 1.07751 0.09261 0.16777 0.26004 1.15921 0.83099 0.82695 0.70662 0.99635 1.03042 1.05744 0.08586 0.19654 0.24629 1.15920 0.83098 0.81963 0.75886 0.96216 0.98033 1.13713 0.10821 0.11259 0.39893 1.17429 0.81406 0.75659 0.30995 0.82574 0.92413 0.85314 -0.07643 0.00684 0.07121 1.17430 0.81428 0.73467 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0.18452 0.07080 0.08415 1.17442 0.81417 0.75599 0.53733 0.83788 0.87517 0.88811 0.17264 0.17171 0.01352 0.50570 0.23443 0.51409 0.27132 0.51603 0.24051 0.51150 0.27262 0.50753 0.24218 0.50831 0.26461 0.50788 0.23780 0.50499 0.23380 0.50740 0.23884 0.51520 0.24396 0.51369 0.23429 0.50486 0.21913 0.50483 0.25988 0.50517 0.24253 0.51570 0.25834 0.51555 0.25672 0.51561 0.25619 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 S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.044140 -0.206032 -0.215004 -0.159150 -0.136671 -0.268019 0.340477 -0.363768 -0.234087 0.124915 -0.298937 -0.661386 -0.610578 0.469318 0.180276 -0.373039 -0.294608 -0.788314 -0.207299 -0.220104 -0.240945 0.259872 0.214595 0.243461 0.215882 0.250292 0.227087 0.254317 0.261206 0.253760 0.240841 0.252020 0.276015 0.235290 0.252294 0.225954 0.227734 0.228198 0.00000 5.77904810e-01 -6.32827058e-01 6.77169988e-01 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0.000059678 -0.000085192 -0.000029389 286.2443999999998 AuxInfo=1/0/N:12,18,13,8,21,19,20,16,17,11,15,14,7,10,9,5,4,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:38S1O1O1NNNC3CC3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s4s5;s2s5s7;s6s7;s8;s5;s6;s3s6;s14;s14;s15;s16;s17;s19s20;s8;s8;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292045 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H17N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2443999999998 0 1 AuxInfo=1/0/N:12,18,13,8,21,19,20,16,17,11,15,14,7,10,9,5,4,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:38S1O1O1NNNC3CC3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s4s5;s2s5s7;s6s7;s8;s5;s6;s3s6;s14;s14;s15;s16;s17;s19s20;s8;s8;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16737.inp" -scrdir="/scratch/" chk=000292045-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 000292045 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000772 0.000131 0.101926 0.028091 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.778894e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.3346177081 252 584 252 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 286.2443999999998 AuxInfo=1/0/N:12,18,13,8,21,19,20,16,17,11,15,14,7,10,9,5,4,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:38S1O1O1NNNC3CC3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s4s5;s2s5s7;s6s7;s8;s5;s6;s3s6;s14;s14;s15;s16;s17;s19s20;s8;s8;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.125841 0.000000 8.762646 4.986533 0.000000 2.783506 3.560273 6.071211 0.000000 2.776082 2.384165 6.701535 2.242508 0.000000 6.460787 3.197557 2.349133 3.791917 4.485938 0.000000 3.977984 2.496185 4.790624 1.417457 2.304066 2.487231 0.000000 3.244221 4.958238 6.566276 1.471806 3.661879 4.456845 2.568293 0.000000 1.701952 3.546775 7.104534 1.400359 1.403701 4.802838 2.324508 2.528691 0.000000 3.989784 1.258528 5.312028 2.327628 1.423284 3.160873 1.492187 3.761610 2.343493 0.000000 5.228042 3.174391 3.615037 2.475753 3.655967 1.413092 1.378273 3.055325 3.643707 2.592305 0.000000 3.987903 5.637189 6.773115 2.513247 4.501089 4.949506 3.358368 1.543355 3.443547 4.535543 3.595614 0.000000 3.248300 2.966503 7.795344 3.659257 1.463683 5.699053 3.725290 5.014762 2.537739 2.543030 5.036132 5.794601 0.000000 6.841597 2.978244 2.805604 4.419140 4.600858 1.459176 3.093278 5.290839 5.178588 3.267432 2.494590 6.064846 5.603538 0.000000 7.630361 4.325215 1.258779 4.911411 5.739403 1.432972 3.697903 5.355394 6.005536 4.412555 2.463753 5.517878 6.936673 2.493060 0.000000 6.682945 3.602958 3.926633 4.450585 4.716392 2.474533 3.391633 5.224493 5.152701 3.634167 3.017501 6.285276 5.701660 1.414956 3.605571 0.000000 7.751224 3.118596 2.928953 5.507943 5.232225 2.495289 4.125510 6.524114 6.075805 3.877551 3.669180 7.208413 5.969327 1.411832 3.073976 2.453375 0.000000 7.648086 5.129139 2.441185 4.970182 6.141990 2.514027 4.034540 5.112106 6.160252 4.983521 2.823807 4.858744 7.416265 3.863759 1.525336 4.868089 4.522908 0.000000 7.465524 4.228108 4.868119 5.556758 5.427482 3.770555 4.568205 6.417335 6.027622 4.476700 4.385478 7.578729 6.143665 2.444788 4.800420 1.411757 2.830401 6.167998 0.000000 8.439817 3.832694 4.098422 6.436226 5.888072 3.780202 5.137975 7.512384 6.837777 4.682342 4.854703 8.359611 6.402539 2.437897 4.409492 2.823018 1.410347 5.894779 2.445341 0.000000 8.313362 4.333852 4.941190 6.462217 5.978348 4.282699 5.327133 7.472151 6.820115 4.945628 5.149623 8.527643 6.485287 2.823923 5.128936 2.449112 2.452708 6.604904 1.414137 1.414417 0.000000 2.720333 5.609613 7.608250 2.075242 3.928633 5.442505 3.392611 1.103896 2.598288 4.361991 4.061225 2.179637 5.114883 6.133615 6.416320 5.893328 7.366215 6.213344 6.963376 8.246768 8.075453 0.000000 4.163596 5.221641 6.114301 2.099347 4.285155 4.113080 2.754603 1.106701 3.323218 4.118160 2.823086 2.201093 5.692013 4.920445 4.962344 4.716306 6.257977 4.800975 5.937751 7.219901 7.090047 1.789294 0.000000 5.472633 4.236068 3.905880 2.718538 4.402806 2.128380 2.130054 2.728406 4.070434 3.538394 1.095081 3.039903 5.841475 3.352646 2.702423 3.738867 4.577805 2.574474 5.144313 5.778812 6.019257 3.792867 2.301634 0.000000 4.751909 5.346776 5.919904 2.805944 4.675110 4.315012 3.179049 2.209960 3.889194 4.402645 3.095517 1.105276 6.009658 5.579500 4.671789 6.013614 6.649863 3.859849 7.370423 7.897178 8.216703 3.112801 2.589763 2.473883 0.000000 3.552731 5.759529 7.476708 2.792682 4.373811 5.613702 3.762878 2.184744 3.301634 4.658635 4.269799 1.103398 5.492546 6.681507 6.220025 6.963329 7.719647 5.555463 8.203636 8.855911 9.076021 2.501824 3.110360 3.907691 1.790501 0.000000 4.689852 6.687522 7.388648 3.455756 5.527224 5.708238 4.326420 2.181800 4.380348 5.578897 4.396779 1.104861 6.812256 6.853949 6.158174 6.986670 8.062596 5.373012 8.290587 9.213562 9.320442 2.527988 2.525341 3.646956 1.790118 1.788654 0.000000 3.238318 3.718463 8.481308 4.093905 2.118238 6.321082 4.317193 5.350717 2.885549 3.255125 5.639062 6.316757 1.102740 6.079106 7.643623 5.929008 6.498739 8.198073 6.205783 6.761311 6.622816 5.263492 5.969647 6.413761 6.666653 6.052388 7.260010 0.000000 4.323357 2.494328 7.478375 4.295965 2.076969 5.569939 4.001770 5.734233 3.400251 2.579764 5.170610 6.478376 1.101738 5.309594 6.756002 5.538112 5.421949 7.379610 5.851244 5.752996 5.959430 5.977840 6.314273 6.099877 6.532878 6.240271 7.536992 1.806459 0.000000 3.155824 3.721476 8.449579 4.061389 2.116967 6.392122 4.315598 5.294792 2.841347 3.268561 5.633614 5.844099 1.102659 6.468351 7.534620 6.673717 6.821360 7.837229 7.198412 7.345625 7.524127 5.331879 6.123763 6.346697 6.098142 5.341558 6.850223 1.789854 1.807743 0.000000 6.232050 4.086700 4.365510 3.974462 4.675929 2.685667 3.173306 4.509964 4.810888 3.770112 2.789713 5.661037 5.806221 2.179318 3.834729 1.095667 3.443784 4.857921 2.180788 3.918542 3.443703 5.118936 3.868558 3.272552 5.504055 6.421524 6.255138 5.964643 5.849425 6.737954 0.000000 8.111379 3.278787 2.659953 5.853310 5.538518 2.720445 4.439091 6.872544 6.421112 4.153897 3.931011 7.346675 6.235886 2.174012 2.914551 3.441259 1.092087 4.236245 3.922376 2.178643 3.444123 7.784262 6.696266 4.801343 6.668940 7.791505 8.227680 6.908482 5.622956 6.966075 4.342864 0.000000 8.688471 5.956641 2.535807 6.046061 7.133865 3.407338 5.094282 6.165657 7.207248 5.944802 3.902004 5.788463 8.353434 4.618054 2.132622 5.700065 5.051619 1.099802 6.921564 6.393193 7.221701 7.265824 5.854029 3.661561 4.741032 6.444699 6.233645 9.176560 8.244858 8.741713 5.778405 4.602225 0.000000 7.579105 5.712783 3.104156 4.887034 6.405498 2.916347 4.172216 4.726104 6.198443 5.360782 2.911887 4.456551 7.775128 4.273656 2.188729 5.012885 5.170289 1.107144 6.366231 6.484662 7.003345 5.795018 4.259674 2.268108 3.526109 5.302020 4.779014 8.473442 7.871168 8.205097 4.768698 5.068151 1.785052 0.000000 6.993137 4.727237 3.229491 4.470201 5.553887 2.757239 3.634903 4.687853 5.559219 4.508278 2.700372 4.256261 6.786860 4.161443 2.193478 5.208952 4.789825 1.104179 6.527522 6.196349 6.950265 5.783265 4.615960 2.535023 3.208102 4.790568 4.886772 7.642100 6.793100 7.085076 5.194828 4.426229 1.800711 1.790031 0.000000 7.639626 5.035436 5.814708 5.947616 5.881023 4.645918 5.162176 6.701800 6.357215 5.127560 5.073316 7.988311 6.550466 3.436229 5.706703 2.173232 3.926107 7.006985 1.095728 3.440880 2.181827 7.108064 6.164502 5.731690 7.904853 8.634226 8.626580 6.436111 6.361184 7.629799 2.506709 5.018087 7.798255 7.078294 7.380792 0.000000 9.261371 4.427863 4.648485 7.352629 6.613199 4.661324 6.035963 8.484763 7.670524 5.436724 5.782818 9.268494 6.965835 3.428275 5.119749 3.918304 2.169346 6.579671 3.439348 1.095297 2.179984 9.228700 8.245112 6.722235 8.761674 9.709139 10.154952 7.352441 6.187047 7.863787 5.013823 2.503057 6.955589 7.271635 6.856306 4.348803 0.000000 9.059566 5.188666 5.926396 7.395277 6.759886 5.378305 6.322694 8.422716 7.645982 5.839943 6.220234 9.537805 7.106012 3.919564 6.196122 3.442014 3.444768 7.684385 2.180730 2.181932 1.095643 8.957083 8.042819 7.087142 9.269961 10.065718 10.327483 7.130580 6.530956 8.163621 4.349698 4.349376 8.270507 8.079899 8.038697 2.515646 2.514493 0.000000 C15H17N3O2S 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 0 286.2443999999998 AuxInfo=1/0/N:12,18,13,8,21,19,20,16,17,11,15,14,7,10,9,5,4,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:38S1O1O1NNNC3CC3C3C3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s4s5;s2s5s7;s6s7;s8;s5;s6;s3s6;s14;s14;s15;s16;s17;s19s20;s8;s8;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4228985 0.1993682 0.1564287 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= 13530 NPrTT= 68387 LenC2= 11975 LenP2D= 37931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.63D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1292.91971448669 -1292.88565749447 0.034056992218 -1291.59645522610 1.289202268372 -1293.00280281217 -1.406347586064 -1293.19517382159 -0.192371009422 -1293.19886846146 -0.003694639867 -1293.27129125267 -0.072422791209 -1293.34776501353 -0.076473760866 -1293.34834142326 -0.000576409725 -1293.35007661761 -0.001735194356 -1293.35014588196 -0.000069264349 -1293.35016558912 -0.000019707154 -1293.35017171093 -0.000006121815 -1293.35027467961 -0.000102968680 -1293.35027074182 0.000003937788 -1293.35027571091 -0.000004969086 -1293.35027564769 0.000000063222 -1293.35027574405 -0.000000096365 -1293.35027575180 -0.000000007745 -1293.35027575239 -0.000000000591 -1293.35027575252 -0.000000000130 -1293.35027575261 -0.000000000090 -1293.35027575 22 1.287963899102e+03 -6.630173842147e+03 2.249525049585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227684. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.65D+03 3.37D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 4.38D+02 5.19D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.72D+00 1.29D-01. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.34D-03 6.91D-03. 85 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.81D-07 5.10D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.98D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.26D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.011 16.813 220.077 -18.158 0.194 148.684 781.747 114.611 423.661 -76.718 9.981 293.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3864.400S 2018-04-10T12:15:42.000+02:00 -88.05039 -18.76313 -18.75524 -14.07431 -14.07033 -14.06850 -10.02593 -10.02172 -10.01970 -9.97907 -9.97561 -9.95949 -9.95389 -9.93739 -9.91870 -9.91364 -9.91078 -9.90932 -9.90836 -9.90786 -9.90695 -7.65216 -5.67593 -5.66856 -5.66276 -0.98779 -0.97057 -0.94578 -0.89205 -0.86573 -0.77873 -0.74925 -0.72575 -0.70408 -0.69090 -0.67941 -0.66932 -0.66177 -0.60575 -0.59737 -0.57519 -0.56621 -0.54848 -0.53579 -0.50828 -0.49023 -0.47804 -0.45509 -0.44850 -0.44245 -0.43500 -0.42964 -0.41609 -0.40688 -0.40297 -0.39783 -0.39314 -0.38016 -0.37831 -0.37500 -0.36921 -0.36544 -0.35970 -0.35293 -0.34593 -0.34466 -0.33132 -0.32872 -0.32234 -0.31949 -0.31068 -0.30190 -0.26448 -0.23964 -0.23311 -0.22539 -0.22159 -0.21718 -0.19535 -0.18966 -0.11506 -0.05673 -0.03932 -0.03286 -0.02231 0.02618 0.04295 0.05807 0.07072 0.07709 0.08384 0.08960 0.09176 0.09688 0.10043 0.10605 0.12055 0.12283 0.12720 0.13110 0.13713 0.13829 0.14306 0.14687 0.14976 0.15952 0.16014 0.16281 0.16634 0.17596 0.18290 0.18956 0.19763 0.20419 0.20822 0.21440 0.22057 0.22789 0.23273 0.23783 0.23996 0.24709 0.25290 0.25805 0.26243 0.26573 0.26870 0.27608 0.28483 0.28808 0.29404 0.31603 0.31637 0.32556 0.32935 0.33950 0.34458 0.34694 0.35852 0.36011 0.36158 0.37298 0.37628 0.38379 0.39062 0.39574 0.40016 0.40689 0.41888 0.41941 0.43030 0.43698 0.44625 0.44720 0.45917 0.46658 0.47477 0.48514 0.49172 0.49889 0.50576 0.53054 0.54095 0.55063 0.56218 0.57210 0.58303 0.60821 0.60872 0.61973 0.62437 0.63599 0.64449 0.65757 0.66108 0.67271 0.68973 0.71058 0.72336 0.74551 0.76911 0.77335 0.80441 0.81466 0.82220 0.83512 0.85861 0.86537 0.89576 0.89951 0.91322 0.91412 0.92200 0.93090 0.94643 0.95374 0.96450 0.98449 0.99779 1.01935 1.02567 1.04031 1.05005 1.06442 1.06523 1.07803 1.08473 1.09065 1.09750 1.10344 1.11940 1.13533 1.15240 1.16715 1.18039 1.19004 1.24621 1.25508 1.32478 1.34493 1.36915 1.46643 1.47973 1.49624 1.54868 1.65920 1.72712 5.13102 5.18882 5.19463 7.43218 22.30239 22.36222 22.40175 22.42635 22.50000 22.53606 22.53893 22.56102 22.57382 22.59853 22.60872 22.63246 22.67130 22.68105 22.76972 31.46541 31.51382 31.53238 41.53442 41.55152 191.67866 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 S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.044066 -0.205767 -0.215042 -0.158931 -0.136402 -0.267950 0.340741 -0.363748 -0.234219 0.124395 -0.299285 -0.661394 -0.610505 0.469243 0.180371 -0.372892 -0.294621 -0.788313 -0.207333 -0.220079 -0.240940 0.259859 0.214535 0.243454 0.215859 0.250297 0.227087 0.254309 0.261217 0.253731 0.240758 0.252019 0.276015 0.235296 0.252287 0.225978 0.227712 0.228192 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 S O O N N N C C C C C C C C C C C C C C C 0.044066 -0.205767 -0.215042 -0.158931 -0.136402 -0.267950 0.340741 0.110646 -0.234219 0.124395 -0.055831 0.031849 0.158751 0.469243 0.180371 -0.132134 -0.042602 -0.024715 0.018646 0.007633 -0.012748 0.00000 -5.38624469e-01 7.87433720e-01 5.31993497e-01 3.32011439e+02 1.68129282e+01 2.20076616e+02 -1.81577845e+01 1.93596304e-01 1.48683737e+02 -9.1394 -0.0009 -0.0004 0.0007 1.5110 5.1501 20.7506 37.4648 53.7694 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 20.6586 37.4320 53.7348 66.1197 70.3273 74.7848 80.3624 82.3277 104.8335 128.8137 140.1750 174.5325 187.4950 199.5734 213.6486 233.3662 247.7255 295.9786 303.1574 312.9593 349.3731 362.3279 377.8673 406.3036 428.6946 444.8120 488.3957 496.4013 529.6701 571.7870 577.5246 602.6092 615.2049 634.0700 637.1460 666.1745 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