Gaussian 09 GINC-KIMIK2073 CBGUSER 000110172 EM64L-G09RevD.01 4-Oct-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 306.2324999999998 0 1 AuxInfo=1/0/N:16,22,20,21,18,19,12,14,9,17,15,11,10,13,8,7,6,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6s9;s8;s9s11;s2s11;s10s13;s1;s9;s7;s15;s15;s17s18;s17s19;s2;s12;s14;s16;s16;s16;s18;s19;s20;s21;s8;s8;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4918.inp" -scrdir="/scratch/" chk=000110172.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 000110172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 6 6 7 8 8 8 9 9 9 10 11 11 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 3 4 5 15 13 22 37 7 10 17 11 32 33 10 12 16 14 12 13 23 14 24 18 19 25 26 27 20 21 20 28 21 29 30 31 34 35 36 1.691 1.4426 1.4377 1.7076 1.3942 1.4531 0.9664 1.251 1.4286 1.4397 1.3948 1.0145 1.0075 1.4216 1.4002 1.4906 1.4148 1.407 1.4317 1.0881 1.382 1.0941 1.4021 1.4023 1.1028 1.0964 1.1026 1.4083 1.4086 1.3928 1.0973 1.3925 1.0972 1.0894 1.0896 1.0931 1.0933 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 13 1 7 6 11 11 32 10 10 12 6 6 9 8 8 12 9 9 11 2 2 11 10 10 13 1 1 18 9 9 9 25 25 26 7 7 20 15 15 20 15 15 21 17 17 18 17 17 19 2 2 2 34 34 35 1 1 1 1 1 1 2 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 15 5 15 15 22 37 10 17 32 33 33 12 16 16 9 14 14 12 13 13 11 23 23 11 14 14 13 24 24 18 19 19 25 26 27 26 27 27 20 21 21 20 28 28 21 29 29 18 30 30 19 31 31 34 35 36 35 36 36 103.4884 105.8551 100.4761 120.4712 112.2821 111.6195 113.5358 116.2245 118.7235 119.1136 116.605 118.2679 114.4388 119.4671 120.9403 119.5926 115.7725 124.1398 120.0853 121.9946 119.5641 118.3553 121.0979 119.3455 119.5513 117.1063 121.3306 121.3492 119.637 120.2569 120.1022 119.9552 119.9408 120.104 111.1845 113.414 111.0288 107.5498 105.7533 107.5281 119.3044 119.3287 120.8648 120.3602 120.0218 119.6153 120.3634 120.0187 119.6149 119.1518 120.2243 120.6235 119.1515 120.1985 120.6495 110.1805 110.1579 102.1414 111.3339 111.6006 111.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 15 3 3 4 4 5 5 22 22 13 13 13 10 7 7 6 6 32 32 33 33 12 12 16 16 10 10 16 16 10 10 10 12 12 12 6 6 9 9 8 8 13 13 8 8 12 12 2 2 11 11 1 1 19 19 1 1 18 18 7 7 21 21 7 7 20 20 15 15 28 28 15 15 29 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 15 15 15 15 15 15 13 13 22 22 22 7 10 10 17 17 11 11 11 11 10 10 10 10 12 12 12 12 16 16 16 16 16 16 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 37 37 37 18 19 18 19 18 19 11 14 34 35 36 17 9 14 20 21 12 13 12 13 6 14 6 14 11 23 11 23 25 26 27 25 26 27 13 24 13 24 9 23 9 23 2 14 2 14 10 24 10 24 20 28 20 28 21 29 21 29 18 30 18 30 19 31 19 31 17 30 17 30 17 31 17 31 40.4512 -87.1555 156.6116 89.3043 -90.6727 -161.2986 18.7244 -22.5436 157.4794 -104.7934 80.4527 60.9082 -62.3087 179.6104 179.8389 177.3256 -3.2324 94.3947 -93.6615 165.4545 -17.9744 22.8277 -160.6012 179.5762 0.11 -0.467 -179.9332 0.6077 179.7631 -179.3497 -0.1942 56.5003 177.8481 -60.9477 -123.543 -2.1951 119.009 -179.7368 -0.4614 -0.3176 178.9578 175.5268 -3.6269 -1.0842 179.7621 9.4257 -175.8215 -173.8787 0.8742 174.3496 -4.9268 -0.1815 -179.458 -179.9296 0.6663 0.0475 -179.3567 179.9683 -0.6585 -0.0087 179.3645 171.0769 -8.6897 -0.7397 179.4936 -171.037 8.6968 0.7777 -179.4885 0.3224 -179.9119 179.7289 -0.5054 -0.3984 179.869 -179.7741 0.4933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70631 LenC2= 10746 LenP2D= 33578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.04D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00691 0.00829 0.01164 0.01399 0.01436 0.01531 0.01567 0.01637 0.01771 0.01808 0.01839 0.01889 0.01915 0.01976 0.02012 0.02042 0.02046 0.02069 0.02079 0.02082 0.02104 0.02123 0.02138 0.02170 0.02196 0.02364 0.07252 0.07295 0.07379 0.10024 0.10362 0.10642 0.12849 0.15101 0.15556 0.15605 0.15727 0.15943 0.15989 0.16000 0.16000 0.16002 0.16006 0.16012 0.16016 0.16044 0.16119 0.16479 0.16813 0.18374 0.19296 0.22117 0.22730 0.22896 0.23078 0.24005 0.24500 0.24731 0.24989 0.25001 0.25025 0.25186 0.26032 0.27103 0.27755 0.28782 0.31989 0.33359 0.33392 0.33521 0.33970 0.33987 0.34022 0.34160 0.34186 0.34251 0.34475 0.34618 0.34885 0.35035 0.35092 0.39056 0.39507 0.40429 0.40913 0.41832 0.42016 0.43924 0.44467 0.44693 0.45057 0.45341 0.45593 0.46015 0.46327 0.46686 0.47593 0.48804 0.50641 0.51988 0.53605 0.67276 0.86114 1.00368 RFO step: Lambda=-5.31048614D-08. 1 2 3 0.00206821 0.00000202 0.00000000 0.00000169 0.00000003 0.00000003 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 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 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 3.52328 3.06047 3.05968 3.51959 2.66071 2.77004 1.89285 2.49866 2.65586 2.69691 2.60558 1.92435 1.92005 2.71407 2.66029 2.86484 2.71131 2.68532 2.72537 2.07196 2.62623 2.06694 2.65604 2.66202 2.08637 2.08526 2.08651 2.68962 2.69865 2.65999 2.06758 2.65454 2.06851 2.06769 2.06607 2.09093 2.09093 2.07799 1.88346 1.88911 1.68308 2.10113 1.93195 1.92722 2.04149 1.86998 2.01458 1.98581 2.07171 2.11864 2.09283 2.06735 2.11471 2.10112 2.03432 2.15039 2.09847 2.14916 2.06455 2.06948 2.12881 2.08218 2.07219 1.97658 2.20208 2.10453 2.09773 2.04223 2.14322 2.05805 2.06126 2.16379 1.93967 1.93592 1.93945 1.89499 1.85666 1.89459 2.01016 2.18134 2.09167 2.04956 2.10632 2.12719 2.05766 2.10076 2.12464 2.10631 2.06416 2.11272 2.09734 2.07007 2.11577 1.93472 1.93478 1.84068 1.91297 1.91983 1.91989 1.11375 -1.18619 3.10718 1.60332 -1.55109 -2.72631 0.40246 -0.35516 2.77361 -3.13937 0.00216 1.06123 -1.06737 3.13847 3.14103 -3.13979 0.00214 -3.14064 0.00687 -3.14136 0.00009 -0.00094 3.14052 3.14118 -0.00073 -0.00018 3.14109 0.00074 -3.14099 -3.14108 0.00038 1.02742 3.13735 -1.03656 -2.11393 -0.00401 2.10527 3.14118 -0.00025 -0.00007 -3.14150 3.14150 0.00005 0.00004 -3.14141 -0.00080 3.14085 3.14067 -0.00087 -3.14065 0.00077 0.00088 -3.14088 3.12441 -0.00069 -0.00355 -3.12864 -3.12498 -0.00020 0.00295 3.12773 3.13909 0.00068 -0.00810 3.13668 -3.14035 -0.00122 0.00742 -3.13663 0.00604 -3.13882 3.13093 -0.01394 -0.00479 3.13933 -3.12932 0.01480 0.00004 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00000 0.00003 -0.00024 -0.00002 -0.00005 -0.00002 0.00005 0.00002 -0.00011 0.00007 0.00006 0.00005 0.00006 0.00000 0.00003 0.00000 0.00006 0.00003 0.00001 -0.00004 0.00002 0.00002 0.00005 0.00001 0.00000 0.00000 0.00003 0.00010 0.00003 0.00000 -0.00005 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00013 -0.00014 -0.00011 -0.00010 0.00000 0.00021 0.00000 -0.00007 0.00006 0.00000 -0.00009 -0.00001 0.00010 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00002 -0.00006 0.00001 0.00004 -0.00005 -0.00001 -0.00007 0.00008 -0.00003 -0.00005 0.00008 -0.00001 0.00005 -0.00005 0.00004 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00010 -0.00011 0.00000 0.00002 -0.00003 0.00003 0.00004 -0.00006 0.00007 -0.00002 -0.00005 0.00006 -0.00006 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00005 -0.00001 0.00069 0.00082 0.00068 0.00027 0.00023 0.00037 0.00032 0.00042 0.00038 0.00028 0.00009 0.00085 0.00082 0.00083 0.00033 0.00037 0.00068 0.00119 0.00157 0.00057 0.00034 0.00068 0.00045 0.00020 -0.00010 0.00022 -0.00008 0.00001 -0.00008 0.00000 -0.00010 0.00051 0.00053 0.00051 0.00053 0.00054 0.00053 -0.00020 -0.00016 0.00012 0.00016 -0.00018 -0.00009 0.00005 0.00014 0.00001 0.00019 -0.00022 -0.00003 0.00016 0.00011 -0.00005 -0.00009 -0.00005 -0.00010 0.00000 -0.00006 -0.00007 -0.00005 -0.00012 -0.00009 0.00029 0.00034 -0.00007 -0.00002 -0.00045 -0.00042 -0.00005 -0.00002 0.00010 0.00005 0.00015 0.00010 0.00014 0.00011 0.00012 0.00009 0.00018 -0.00003 0.00003 -0.00014 0.00001 -0.00006 0.00000 0.00002 -0.00001 -0.00009 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 -0.00005 -0.00009 -0.00007 -0.00001 0.00007 -0.00006 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00002 0.00004 0.00014 -0.00015 0.00001 0.00003 0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00123 0.00126 0.00122 0.00069 0.00067 0.00079 0.00078 0.00076 0.00074 -0.00075 -0.00077 0.00043 0.00047 0.00047 0.00018 0.00076 0.00031 -0.00039 -0.00047 -0.00033 -0.00005 0.00010 0.00038 -0.00005 0.00038 -0.00017 0.00026 -0.00022 -0.00012 -0.00010 0.00000 0.00089 0.00083 0.00091 0.00077 0.00071 0.00079 0.00020 0.00028 -0.00026 -0.00018 0.00022 0.00012 -0.00005 -0.00015 -0.00011 -0.00009 0.00015 0.00018 0.00001 -0.00008 -0.00002 -0.00011 -0.00014 -0.00006 -0.00013 -0.00005 0.00008 -0.00005 0.00006 -0.00007 -0.00013 -0.00014 -0.00005 -0.00006 0.00007 0.00010 -0.00002 0.00002 0.00012 0.00012 0.00004 0.00005 0.00001 -0.00002 0.00014 0.00011 0.00035 -0.00003 0.00006 -0.00039 -0.00001 -0.00010 -0.00002 0.00007 0.00002 -0.00020 0.00005 0.00004 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00006 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00011 0.00001 0.00000 -0.00005 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 0.00027 -0.00019 -0.00020 -0.00017 -0.00001 0.00028 -0.00006 -0.00007 0.00006 -0.00003 -0.00010 -0.00002 0.00013 0.00001 -0.00003 0.00002 -0.00005 0.00006 -0.00001 0.00007 0.00000 -0.00007 0.00001 0.00005 -0.00006 -0.00001 -0.00008 0.00009 -0.00003 -0.00003 0.00007 0.00000 0.00007 -0.00007 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00007 0.00015 -0.00005 -0.00010 0.00004 0.00004 -0.00008 0.00003 0.00006 -0.00009 0.00005 0.00002 -0.00007 0.00006 -0.00005 -0.00001 0.00000 -0.00002 0.00005 0.00000 -0.00001 -0.00003 0.00192 0.00208 0.00191 0.00096 0.00090 0.00116 0.00110 0.00118 0.00112 -0.00047 -0.00069 0.00128 0.00129 0.00130 0.00051 0.00113 0.00099 0.00080 0.00110 0.00025 0.00029 0.00079 0.00083 0.00014 0.00028 0.00005 0.00018 -0.00020 -0.00020 -0.00011 -0.00010 0.00140 0.00135 0.00142 0.00130 0.00125 0.00132 0.00000 0.00012 -0.00015 -0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00010 0.00010 -0.00006 0.00014 0.00017 0.00003 -0.00007 -0.00020 -0.00019 -0.00016 -0.00013 -0.00010 0.00000 -0.00010 -0.00006 -0.00016 0.00015 0.00020 -0.00013 -0.00008 -0.00038 -0.00032 -0.00007 -0.00001 0.00022 0.00017 0.00019 0.00015 0.00016 0.00010 0.00026 0.00020 3.52362 3.06044 3.05974 3.51921 2.66071 2.76993 1.89283 2.49872 2.65587 2.69670 2.60563 1.92440 1.92007 2.71411 2.66028 2.86487 2.71132 2.68538 2.72535 2.07196 2.62620 2.06695 2.65605 2.66207 2.08638 2.08526 2.08650 2.68963 2.69875 2.66000 2.06758 2.65449 2.06849 2.06770 2.06609 2.09096 2.09093 2.07801 1.88373 1.88892 1.68287 2.10096 1.93194 1.92750 2.04143 1.86992 2.01463 1.98578 2.07161 2.11862 2.09296 2.06736 2.11468 2.10114 2.03427 2.15045 2.09846 2.14923 2.06455 2.06941 2.12882 2.08223 2.07213 1.97657 2.20200 2.10462 2.09770 2.04219 2.14329 2.05805 2.06133 2.16373 1.93967 1.93591 1.93944 1.89496 1.85665 1.89466 2.01031 2.18129 2.09157 2.04960 2.10636 2.12711 2.05769 2.10082 2.12455 2.10636 2.06418 2.11265 2.09740 2.07003 2.11575 1.93472 1.93476 1.84073 1.91298 1.91983 1.91986 1.11568 -1.18411 3.10908 1.60428 -1.55019 -2.72515 0.40356 -0.35398 2.77473 -3.13984 0.00148 1.06251 -1.06608 3.13978 3.14154 -3.13866 0.00313 -3.13984 0.00797 -3.14112 0.00038 -0.00015 3.14135 3.14133 -0.00045 -0.00014 3.14127 0.00054 -3.14118 -3.14118 0.00028 1.02882 3.13870 -1.03514 -2.11264 -0.00276 2.10659 3.14117 -0.00013 -0.00022 -3.14152 3.14154 0.00008 0.00004 -3.14142 -0.00090 3.14095 3.14060 -0.00073 -3.14048 0.00080 0.00082 -3.14108 3.12422 -0.00085 -0.00368 -3.12874 -3.12498 -0.00030 0.00289 3.12757 3.13925 0.00088 -0.00822 3.13660 -3.14073 -0.00154 0.00735 -3.13664 0.00626 -3.13865 3.13112 -0.01379 -0.00463 3.13943 -3.12907 0.01499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.009294 0.002068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658261e-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 1 1 1 1 2 2 3 6 6 7 8 8 8 9 9 9 10 11 11 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 3 4 5 15 13 22 37 7 10 17 11 32 33 10 12 16 14 12 13 23 14 24 18 19 25 26 27 20 21 20 28 21 29 30 31 34 35 36 1.8644 1.6195 1.6191 1.8625 1.408 1.4658 1.0017 1.3222 1.4054 1.4271 1.3788 1.0183 1.016 1.4362 1.4078 1.516 1.4348 1.421 1.4422 1.0964 1.3897 1.0938 1.4055 1.4087 1.1041 1.1035 1.1041 1.4233 1.4281 1.4076 1.0941 1.4047 1.0946 1.0942 1.0933 1.1065 1.1065 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 13 1 7 6 11 11 32 10 10 12 6 6 9 8 8 12 9 9 11 2 2 11 10 10 13 1 1 18 9 9 9 25 25 26 7 7 20 15 15 20 15 15 21 17 17 18 17 17 19 2 2 2 34 34 35 1 1 1 1 1 1 2 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 15 5 15 15 22 37 10 17 32 33 33 12 16 16 9 14 14 12 13 13 11 23 23 11 14 14 13 24 24 18 19 19 25 26 27 26 27 27 20 21 21 20 28 28 21 29 29 18 30 30 19 31 31 34 35 36 35 36 36 107.9143 108.2382 96.4332 120.3859 110.6926 110.4215 116.9687 107.1421 115.4268 113.7787 118.7003 121.3891 119.9105 118.4503 121.1642 120.3856 116.5582 123.2083 120.2336 123.1378 118.29 118.5722 121.972 119.3002 118.7278 113.2496 126.1698 120.5805 120.1914 117.0109 122.7977 117.9178 118.1015 123.9763 111.1348 110.9203 111.1222 108.5747 106.379 108.5522 115.1734 124.9816 119.8441 117.4312 120.6831 121.8788 117.8953 120.3645 121.733 120.6824 118.2674 121.0499 120.169 118.6063 121.2246 110.8511 110.8547 105.4634 109.6052 109.9984 110.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 15 3 3 4 4 5 5 22 22 13 13 13 10 7 7 6 6 32 32 33 33 12 12 16 16 10 10 16 16 10 10 10 12 12 12 6 6 9 9 8 8 13 13 8 8 12 12 2 2 11 11 1 1 19 19 1 1 18 18 7 7 21 21 7 7 20 20 15 15 28 28 15 15 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 3 3 3 15 15 15 15 15 15 13 13 22 22 22 7 10 10 17 17 11 11 11 11 10 10 10 10 12 12 12 12 16 16 16 16 16 16 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 37 37 37 18 19 18 19 18 19 11 14 34 35 36 17 9 14 20 21 12 13 12 13 6 14 6 14 11 23 11 23 25 26 27 25 26 27 13 24 13 24 9 23 9 23 2 14 2 14 10 24 10 24 20 28 20 28 21 29 21 29 18 30 18 30 19 31 19 31 17 30 17 30 17 31 17 63.8133 -67.9639 178.0282 91.8638 -88.8708 -156.2059 23.0595 -20.3494 158.916 -179.8728 0.124 60.8041 -61.1557 179.8213 179.968 -179.8966 0.1224 -179.9456 0.3937 -179.9869 0.0054 -0.0539 179.9385 179.9764 -0.042 -0.0104 179.9711 0.0425 -179.9653 -179.9706 0.0217 58.867 179.7567 -59.3906 -121.1195 -0.2299 120.6228 179.9762 -0.0144 -0.0041 -179.9947 179.9949 0.0026 0.0026 -179.9897 -0.0459 179.9572 179.9469 -0.0501 -179.9459 0.0441 0.0506 -179.9593 179.0154 -0.0394 -0.2032 -179.258 -179.0484 -0.0116 0.1688 179.2056 179.8566 0.0391 -0.4639 179.7185 -179.9288 -0.0699 0.4253 -179.7158 0.3461 -179.8414 179.3889 -0.7986 -0.2742 179.8706 -179.2971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2324999999998 AuxInfo=1/0/N:16,22,20,21,18,19,12,14,9,17,15,11,10,13,8,7,6,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6s9;s8;s9s11;s2s11;s10s13;s1;s9;s7;s15;s15;s17s18;s17s19;s2;s12;s14;s16;s16;s16;s18;s19;s20;s21;s8;s8;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.917916 0.000000 1.691006 11.047124 0.000000 1.442586 11.579666 2.465469 0.000000 1.437728 11.632081 2.500999 2.500327 0.000000 6.720413 4.929249 7.400430 7.338123 7.314741 0.000000 5.924947 5.137668 6.396882 6.621144 6.607377 1.251045 0.000000 12.295949 2.762682 12.746686 12.910084 12.877944 5.645164 6.389166 0.000000 9.056261 4.200850 9.808672 9.612814 9.569769 2.414094 3.558080 3.727916 0.000000 8.108738 3.704306 8.691592 8.726335 8.706836 1.428621 2.307365 4.219109 1.421565 0.000000 10.914643 2.410959 11.402732 11.522462 11.505529 4.252349 5.022559 1.394780 2.444473 2.826480 0.000000 10.410699 3.689255 11.093627 10.971454 10.934366 3.706666 4.738184 2.450423 1.400246 2.437197 1.406987 0.000000 10.114457 1.394210 10.430753 10.764948 10.771793 3.753839 4.202233 2.442508 2.810955 2.417693 1.431731 2.437810 0.000000 8.732592 2.420224 9.066779 9.394825 9.403541 2.512212 2.825538 3.712168 2.457408 1.414784 2.453271 2.819602 1.381992 0.000000 1.707641 9.244810 2.612591 2.620150 2.606192 5.028765 4.218760 10.588791 7.388956 6.406813 9.208354 8.729043 8.412859 7.031503 0.000000 8.819981 5.690805 9.802059 9.300532 9.227498 2.809120 4.058261 4.947776 1.490556 2.534062 3.801491 2.498767 4.301500 3.828399 7.247701 0.000000 4.495159 6.549054 5.079106 5.216568 5.200660 2.321707 1.439657 7.802865 4.733247 3.641769 6.425217 6.018222 5.641714 4.264379 2.787525 4.886997 0.000000 2.696822 8.684026 3.400574 3.880693 2.981873 4.507632 3.723510 9.954833 6.812950 5.840040 8.597174 8.129095 7.822854 6.464213 1.402076 6.713904 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6.137911 4.763703 7.155325 7.176529 6.004211 4.706088 3.411055 6.723636 2.167489 2.183428 3.936080 1.094173 3.447348 5.891221 8.202230 3.841005 6.536021 7.818064 6.545623 2.549840 5.030341 0.000000 4.996797 7.465168 5.500374 5.163555 6.228550 2.477632 2.777638 7.933990 4.321377 3.805208 6.566824 5.728601 6.220547 4.971763 3.416420 3.835081 2.174808 3.945301 2.181946 3.448178 1.093316 7.651180 6.358275 5.025955 3.386847 4.828666 3.388896 5.039140 2.547251 4.332821 0.000000 12.775099 2.235139 13.135230 13.431307 13.415899 6.167368 6.710008 1.018324 4.543182 4.774319 2.070425 3.366525 2.579013 3.963622 10.912752 5.888632 8.131297 10.324358 10.329436 8.926217 8.936631 3.623693 3.718773 4.700717 6.535881 5.936042 6.532590 11.032525 11.046589 8.541715 8.565220 0.000000 13.009799 3.666097 13.357945 13.480237 13.826473 6.231110 7.073925 1.016045 4.102833 4.851211 2.095904 2.704125 3.359170 4.544246 11.166340 5.136489 8.428558 10.788658 10.381191 9.439078 8.978425 5.130161 2.522303 5.513566 5.853564 4.879422 5.848763 11.616338 10.952637 9.247563 8.408065 1.761021 0.000000 10.186724 2.127810 10.741902 11.146013 10.399905 5.022398 4.669638 4.637864 5.222262 4.248013 4.091933 5.129998 2.760260 2.877203 8.427333 6.658856 5.912843 7.451918 8.346410 6.101977 7.164811 1.106472 6.127015 2.420913 7.106098 7.348094 6.877515 7.868133 9.313564 5.360981 7.317848 4.246075 5.637557 0.000000 10.193353 2.127856 10.432548 11.252667 10.498281 5.026951 4.672329 4.639514 5.227206 4.252488 4.094867 5.134159 2.762836 2.880529 8.429876 6.664415 5.915476 7.451708 8.351264 6.102382 7.170794 1.106474 6.131160 2.422920 6.883852 7.352601 7.112312 7.868938 9.322333 5.359135 7.326201 4.246381 5.639771 1.808356 0.000000 11.704062 2.053627 12.083699 12.724923 11.922861 6.360576 6.116198 4.514865 6.154464 5.398656 4.433268 5.730147 3.332575 3.970632 9.942157 7.662722 7.402846 8.938404 9.856795 7.588053 8.648348 1.099626 6.605215 3.730426 8.080421 8.208430 8.078488 9.313855 10.820577 6.801850 8.749739 3.804066 5.484636 1.807115 1.807153 0.000000 2.362269 12.508757 1.001653 3.008835 3.047308 8.222800 7.556029 13.714382 10.450325 9.573847 12.360101 11.802298 11.607760 10.242218 3.673061 10.117564 6.193842 4.442316 4.398674 5.676507 5.642686 12.092357 12.538950 9.736911 9.403163 11.072152 9.780621 4.381836 4.297889 6.463382 6.407994 14.135905 14.346685 11.713982 11.403816 13.054242 0.000000 0.7006599 0.0807435 0.0739070 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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 13861 NPrTT= 70631 LenC2= 10738 LenP2D= 33513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.79D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 238 238 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1403.41043339190 -1403.62112054713 -0.210687155230 -1403.72257912351 -0.101458576382 -1402.29115923264 1.431419890870 -1403.88886990573 -1.597710673092 -1403.42585980786 0.463010097867 -1404.01953842824 -0.593678620379 -1404.04165169346 -0.022113265220 -1404.05053171378 -0.008880020318 -1404.05107869651 -0.000546982726 -1404.05116389243 -0.000085195924 -1404.05117896405 -0.000015071622 -1404.05118042665 -0.000001462597 -1404.05110969149 0.000070735165 -1404.05111789276 -0.000008201278 -1404.05111757970 0.000000313061 -1404.05111793780 -0.000000358092 -1404.05111794875 -0.000000010959 -1404.05111794920 -0.000000000447 -1404.05111794939 -0.000000000191 -1404.05111794934 0.000000000048 -1404.05111794940 -0.000000000052 -1404.05111795 22 1.400480856444e+03 -6.916066241013e+03 2.301124177975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. -4.05035431e+00 -2.88582727e-01 1.27747079e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.070422430 -0.075810380 0.021017194 -0.007835162 -0.003969676 -0.008871321 -0.024287790 -0.050878844 0.031378256 0.072057573 0.008035943 -0.180148593 0.065239979 0.123811663 0.135858183 -0.031801132 0.048333152 -0.016762797 0.032693946 -0.043895461 0.015739094 0.007897924 -0.007370517 -0.006183459 -0.003443372 0.002072234 -0.002119831 0.011014652 -0.002290616 0.002134531 -0.008322652 -0.002590576 0.006509847 0.001912902 0.001060295 0.000131655 -0.001160155 0.006781960 -0.008218403 0.005282049 -0.002790924 0.001716143 -0.061346538 0.000492767 -0.000608441 0.012620817 0.011009049 -0.003544350 -0.019573921 -0.002695069 0.000322601 0.009029790 0.004925632 0.014357104 0.009895556 -0.005551717 -0.013736077 -0.002925775 0.000679102 0.001207194 -0.003006166 -0.000012111 -0.001620192 -0.005321247 -0.011693967 -0.003794942 -0.002680905 0.004373039 -0.000970556 0.001781741 -0.000297868 -0.001092474 0.001424758 -0.000017380 -0.000077942 -0.005807469 0.000931688 -0.000373720 0.001623363 0.000528265 0.000612361 0.000738327 -0.000012564 -0.001677021 0.000770011 0.000941273 0.001312391 -0.001912636 0.000150862 0.002112858 -0.001779209 -0.001071870 -0.001787640 -0.000412569 -0.007727938 0.003474808 -0.005594364 0.011254881 -0.002045806 -0.003662716 0.004178888 0.007836683 0.005714275 -0.001603164 0.006438628 -0.001365115 -0.003838601 0.008970220 0.022963657 -0.005441453 -0.007496187 0.180148593 0.030779901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1404.15460665409 -1404.15465185581 -0.000045201721 -1404.15464964250 0.000002213311 -1404.15465205013 -0.000002407626 -1404.15462337661 0.000028673522 -1404.15462738795 -0.000004011343 -1404.15461876328 0.000008624670 -1404.15462876094 -0.000009997658 -1404.15462953653 -0.000000775593 -1404.15462954115 -0.000000004618 -1404.15462954155 -0.000000000405 -1404.15462954175 -0.000000000193 -1404.15462954178 -0.000000000035 -1404.15462954 13 1.398428882232e+03 -6.847724591125e+03 2.268784342521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. (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 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 -88.312204 -18.814065 -18.793721 -18.776408 -18.776353 -14.038517 -14.037954 -14.030609 -9.979753 -9.979386 -9.965974 -9.963940 -9.951883 -9.938276 -9.936662 -9.936567 -9.933085 -9.926007 -9.923267 -9.917906 -9.916772 -9.895616 -7.902746 -5.922350 -5.921381 -5.919893 -0.994827 -0.988504 -0.936968 -0.908955 -0.891921 -0.870258 -0.812119 -0.789359 -0.743533 -0.717043 -0.703004 -0.695958 -0.667621 -0.657529 -0.623246 -0.603242 -0.578670 -0.568843 -0.545898 -0.524868 -0.506081 -0.497056 -0.487732 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5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22732 0.97817 1.00476 1.16383 0.54247 1.79851 1.79573 1.79562 0.20894 0.20890 0.20906 0.71858 0.68525 0.68217 0.51046 0.36363 0.37627 1.13229 0.85942 0.93908 0.90485 1.16065 1.13943 1.13691 0.38472 0.32501 0.32245 1.13266 0.85919 0.96522 0.95978 1.05776 1.15112 1.12626 0.35891 0.48689 0.47217 1.13288 0.85886 0.98365 1.01228 1.20099 0.88609 1.16924 0.48105 0.31619 0.46789 1.13288 0.85886 0.98375 1.01192 1.20702 1.15415 0.89555 0.48386 0.46028 0.32071 1.15991 0.83000 0.89829 0.84032 0.98250 0.93668 0.93378 0.11461 0.18661 0.18293 1.15991 0.83001 0.89534 0.86276 0.95101 0.95136 0.94876 0.11287 0.22017 0.21656 1.15904 0.83137 0.81578 0.75728 0.95815 1.09789 1.09711 0.18782 0.38018 0.37893 1.17444 0.81389 0.76194 0.39363 0.91907 0.82069 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1.17435 0.81431 0.74897 0.68947 0.93138 0.85305 0.84810 0.18938 0.14008 0.13767 0.51478 0.24997 0.50636 0.20205 0.50632 0.24924 0.51254 0.27297 0.50630 0.24940 0.50708 0.21068 0.50720 0.21494 0.51076 0.23166 0.50818 0.21038 0.48403 0.16578 0.49344 0.19018 0.51094 0.25724 0.51095 0.25730 0.51285 0.24527 0.47495 0.14583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.989256 -0.304818 -0.569965 -0.509134 -0.508983 -0.065634 -0.148758 -0.663542 0.477367 -0.083138 0.360816 -0.599549 0.209752 -0.415607 -0.073245 -0.809284 0.195311 -0.213781 -0.209926 -0.334695 -0.276121 -0.526757 0.235248 0.291587 0.244442 0.214493 0.244290 0.282236 0.277865 0.257585 0.281441 0.350193 0.316385 0.231825 0.231754 0.241875 0.379219 0.00000 -4.29924898e+00 -4.00036545e-01 -3.66629638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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AuxInfo=1/0/N:16,22,20,21,18,19,12,14,9,17,15,11,10,13,8,7,6,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6s9;s8;s9s11;s2s11;s10s13;s1;s9;s7;s15;s15;s17s18;s17s19;s2;s12;s14;s16;s16;s16;s18;s19;s20;s21;s8;s8;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000110172 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H15N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2324999999998 0 1 AuxInfo=1/0/N:16,22,20,21,18,19,12,14,9,17,15,11,10,13,8,7,6,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6s9;s8;s9s11;s2s11;s10s13;s1;s9;s7;s15;s15;s17s18;s17s19;s2;s12;s14;s16;s16;s16;s18;s19;s20;s21;s8;s8;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5913.inp" -scrdir="/scratch/" chk=000110172-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 000110172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000037 0.041678 0.013721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.860316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.3566859187 258 600 258 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2324999999998 AuxInfo=1/0/N:16,22,20,21,18,19,12,14,9,17,15,11,10,13,8,7,6,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6s9;s8;s9s11;s2s11;s10s13;s1;s9;s7;s15;s15;s17s18;s17s19;s2;s12;s14;s16;s16;s16;s18;s19;s20;s21;s8;s8;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.126925 0.000000 1.864439 11.511087 0.000000 1.619531 11.954842 2.820742 0.000000 1.619111 11.604345 2.826160 2.810184 0.000000 6.781822 4.989118 7.237528 7.303622 7.685117 0.000000 6.066813 5.139521 6.559561 6.830280 6.772690 1.322232 0.000000 12.358539 2.652649 12.718008 12.918534 13.100389 5.627617 6.340984 0.000000 9.091345 4.258503 9.480900 9.443186 10.069377 2.417214 3.603368 3.747547 0.000000 8.161142 3.782299 8.582144 8.704484 9.000188 1.405420 2.306348 4.223040 1.436227 0.000000 10.990293 2.380230 11.364686 11.541613 11.760788 4.249079 4.998553 1.378812 2.473778 2.844989 0.000000 10.454909 3.691796 10.825661 10.840544 11.380388 3.702160 4.749302 2.462220 1.407765 2.443557 1.421013 0.000000 10.213464 1.407988 10.606118 10.923794 10.839593 3.752371 4.147283 2.421969 2.857104 2.448552 1.442203 2.461612 0.000000 8.824165 2.494688 9.240867 9.554437 9.461568 2.498502 2.758937 3.696754 2.489273 1.434766 2.459815 2.829323 1.389741 0.000000 1.862488 9.283470 2.779054 2.867652 2.862654 4.949356 4.204998 10.501625 7.297974 6.315188 9.136048 8.641252 8.352101 6.963107 0.000000 8.823317 5.773557 9.197331 8.936632 9.977348 2.849403 4.171620 4.999584 1.516010 2.571874 3.857948 2.537538 4.373112 3.885606 7.154566 0.000000 4.643886 6.550178 5.206821 5.427779 5.421945 2.303635 1.427142 7.733151 4.720080 3.589914 6.375495 5.988426 5.573355 4.185748 2.781485 4.927702 0.000000 2.809918 8.514816 3.546057 4.104478 3.135507 4.761224 3.716932 10.032415 7.178426 6.000224 8.706527 8.426027 7.745785 6.369858 1.405518 7.329261 2.460022 0.000000 2.815120 8.920982 3.516485 3.158240 4.113281 4.181751 3.794448 9.808839 6.367932 5.587128 8.430083 7.757839 7.836754 6.478034 1.408681 6.012678 2.455378 2.484517 0.000000 4.116108 7.108085 4.720944 5.238807 4.525420 3.580947 2.406340 8.658607 5.974026 4.712649 7.348577 7.155160 6.349170 4.980144 2.404096 6.317300 1.423285 1.407607 2.842380 0.000000 4.120887 7.591447 4.699580 4.541834 5.246551 2.779299 2.532386 8.405080 4.984484 4.184619 7.026275 6.365888 6.464302 5.122675 2.410233 4.745428 1.428063 2.852377 1.404723 2.467399 0.000000 10.720395 1.465840 11.112187 11.699989 11.014466 5.262419 5.034043 4.117911 5.177650 4.332802 3.728982 4.908636 2.450117 2.898831 8.933022 6.669677 6.344378 7.985170 8.793701 6.610919 7.566071 0.000000 11.227456 4.551733 11.579846 11.501740 12.229901 4.581122 5.721389 2.708635 2.166729 3.439911 2.172368 1.096432 3.452822 3.925660 9.451543 2.733871 6.884749 9.341278 8.471060 8.115154 7.108629 5.864451 0.000000 8.309523 2.821554 8.741079 9.183328 8.799476 2.708743 2.412965 4.603568 3.457621 2.163412 3.470786 3.921826 2.185063 1.093780 6.472664 4.733978 3.776123 5.700744 6.200405 4.293145 4.938930 2.636572 5.018258 0.000000 8.312110 6.272193 8.500335 8.437692 9.552808 2.822207 4.076352 5.681601 2.173529 2.885056 4.510342 3.274848 4.882037 4.239696 6.696316 1.104058 4.647554 6.960730 5.519461 6.041609 4.322981 7.060646 3.510818 4.966572 0.000000 9.824815 6.223840 10.172591 9.849395 11.019139 3.938094 5.258576 4.964932 2.170392 3.485108 4.048714 2.628525 4.875858 4.659596 8.198292 1.103472 6.028756 8.420177 7.009739 7.420609 5.788953 7.282821 2.357285 5.605376 1.792414 0.000000 8.316610 6.270937 8.880955 8.311781 9.458066 2.829112 4.084222 5.677989 2.173426 2.888331 4.507846 3.271922 4.881385 4.241553 6.705939 1.104131 4.656865 6.971741 5.527301 6.051397 4.329314 7.059882 3.506257 4.969671 1.767923 1.792221 0.000000 2.922126 9.111805 3.617969 4.407671 2.678430 5.734473 4.597850 10.815387 8.144395 6.903793 9.522385 9.345344 8.468392 7.122053 2.177617 8.376344 3.462540 1.094117 3.466498 2.192068 3.946057 8.431297 10.295440 6.344665 8.020539 9.472633 8.029456 0.000000 2.923949 9.774046 3.561411 2.709704 4.420219 4.884200 4.711568 10.455830 6.868578 6.272533 9.081954 8.275852 8.619134 7.296078 2.177488 6.282052 3.459695 3.464181 1.094606 3.936446 2.188347 9.743800 8.885347 7.122961 5.734527 7.189599 5.736533 4.351334 0.000000 4.992953 6.571978 5.535343 6.218387 5.143515 3.881640 2.569528 8.394836 6.137911 4.763703 7.155326 7.176529 6.004211 4.706089 3.411054 6.723636 2.167489 2.183427 3.936080 1.094173 3.447348 5.891221 8.202231 3.841005 6.536021 7.818064 6.545624 2.549840 5.030341 0.000000 4.996797 7.465168 5.500374 5.163555 6.228550 2.477631 2.777638 7.933989 4.321377 3.805207 6.566824 5.728600 6.220547 4.971763 3.416420 3.835080 2.174808 3.945301 2.181946 3.448177 1.093316 7.651179 6.358275 5.025954 3.386846 4.828665 3.388896 5.039140 2.547252 4.332820 0.000000 12.775099 2.235139 13.135230 13.431307 13.415899 6.167368 6.710008 1.018324 4.543181 4.774318 2.070425 3.366525 2.579013 3.963621 10.912752 5.888631 8.131298 10.324358 10.329436 8.926217 8.936631 3.623693 3.718772 4.700717 6.535881 5.936041 6.532590 11.032525 11.046588 8.541715 8.565219 0.000000 13.009800 3.666096 13.357945 13.480237 13.826473 6.231111 7.073926 1.016044 4.102833 4.851211 2.095904 2.704125 3.359170 4.544245 11.166340 5.136490 8.428558 10.788658 10.381191 9.439078 8.978425 5.130160 2.522304 5.513566 5.853565 4.879422 5.848763 11.616338 10.952637 9.247563 8.408065 1.761020 0.000000 10.186724 2.127810 10.741901 11.146013 10.399905 5.022398 4.669637 4.637865 5.222262 4.248013 4.091933 5.129998 2.760260 2.877202 8.427332 6.658856 5.912843 7.451918 8.346410 6.101976 7.164811 1.106472 6.127015 2.420913 7.106098 7.348093 6.877515 7.868133 9.313563 5.360981 7.317847 4.246075 5.637557 0.000000 10.193353 2.127855 10.432548 11.252667 10.498281 5.026951 4.672329 4.639514 5.227205 4.252488 4.094867 5.134159 2.762836 2.880529 8.429876 6.664414 5.915477 7.451708 8.351264 6.102381 7.170794 1.106474 6.131160 2.422919 6.883852 7.352601 7.112312 7.868938 9.322333 5.359135 7.326200 4.246381 5.639770 1.808356 0.000000 11.704062 2.053627 12.083699 12.724923 11.922861 6.360576 6.116198 4.514866 6.154464 5.398656 4.433268 5.730148 3.332575 3.970632 9.942157 7.662722 7.402846 8.938404 9.856795 7.588053 8.648348 1.099626 6.605216 3.730426 8.080421 8.208430 8.078488 9.313855 10.820577 6.801850 8.749738 3.804066 5.484636 1.807115 1.807153 0.000000 2.362269 12.508757 1.001653 3.008836 3.047309 8.222800 7.556029 13.714383 10.450325 9.573847 12.360101 11.802298 11.607761 10.242218 3.673061 10.117564 6.193842 4.442317 4.398674 5.676507 5.642686 12.092357 12.538950 9.736911 9.403163 11.072152 9.780621 4.381836 4.297889 6.463382 6.407995 14.135905 14.346685 11.713981 11.403816 13.054242 0.000000 C14H15N3O4S 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 0 306.2324999999998 AuxInfo=1/0/N:16,22,20,21,18,19,12,14,9,17,15,11,10,13,8,7,6,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6s9;s8;s9s11;s2s11;s10s13;s1;s9;s7;s15;s15;s17s18;s17s19;s2;s12;s14;s16;s16;s16;s18;s19;s20;s21;s8;s8;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7006599 0.0807435 0.0739070 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= 13861 NPrTT= 70631 LenC2= 10738 LenP2D= 33513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.79D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 238 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1403.47302898175 -1403.67319658668 -0.200167604922 -1403.32928587625 0.343910710424 -1403.27661014518 0.052675731069 -1404.12915185896 -0.852541713772 -1404.12064969541 0.008502163543 -1404.14012425499 -0.019474559582 -1404.15427824372 -0.014153988721 -1404.15444553072 -0.000167287004 -1404.15457198519 -0.000126454467 -1404.15459400592 -0.000022020734 -1404.15459818954 -0.000004183617 -1404.15464252070 -0.000044331162 -1404.15464901618 -0.000006495477 -1404.15464115623 0.000007859946 -1404.15464970230 -0.000008546072 -1404.15465013012 -0.000000427819 -1404.15465013569 -0.000000005570 -1404.15465013705 -0.000000001361 -1404.15465013725 -0.000000000202 -1404.15465013730 -0.000000000046 -1404.15465013722 0.000000000075 -1404.15465014 22 1.398428850988e+03 -6.847724106477e+03 2.268783919434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652552 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= 660000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.39D+03 6.16D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.45D+03 1.02D+01. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.14D+00 2.06D-01. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 5.05D-03 1.43D-02. 93 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.56D-06 1.09D-04. 19 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.50D-10 1.16D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.80D-14 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 594.444 18.495 222.185 -1.823 -0.153 110.215 1398.115 98.018 510.863 -24.972 0.225 218.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3759.900S Wed Oct 4 12:45:31 2017 -88.31220 -18.81407 -18.79372 -18.77641 -18.77635 -14.03851 -14.03796 -14.03061 -9.97977 -9.97939 -9.96597 -9.96395 -9.95188 -9.93827 -9.93667 -9.93658 -9.93309 -9.92601 -9.92327 -9.91791 -9.91677 -9.89562 -7.90275 -5.92235 -5.92138 -5.91989 -0.99483 -0.98850 -0.93697 -0.90896 -0.89192 -0.87026 -0.81212 -0.78936 -0.74353 -0.71705 -0.70301 -0.69596 -0.66762 -0.65753 -0.62325 -0.60324 -0.57868 -0.56885 -0.54590 -0.52487 -0.50608 -0.49705 -0.48773 -0.47082 -0.46304 -0.45461 -0.43833 -0.42950 -0.42515 -0.41254 -0.40478 -0.40203 -0.39935 -0.39653 -0.39230 -0.37947 -0.37152 -0.36561 -0.36084 -0.35546 -0.33974 -0.33897 -0.33281 -0.32301 -0.31838 -0.30276 -0.29894 -0.28554 -0.27789 -0.26722 -0.25713 -0.25227 -0.24803 -0.24307 -0.23832 -0.21965 -0.18512 -0.18210 -0.12392 -0.10881 -0.06533 -0.05714 -0.03851 -0.02298 -0.00295 0.00941 0.01697 0.01967 0.05634 0.05699 0.07726 0.08608 0.08957 0.09850 0.10220 0.10559 0.10942 0.12682 0.14088 0.14405 0.14903 0.15271 0.15514 0.15789 0.16658 0.17096 0.17296 0.17322 0.18844 0.19892 0.20877 0.21689 0.22194 0.22869 0.24345 0.24731 0.25584 0.26420 0.26957 0.27904 0.28351 0.28662 0.29329 0.29442 0.31007 0.31887 0.31999 0.32829 0.32866 0.33739 0.34420 0.34935 0.35493 0.36310 0.37009 0.37133 0.38051 0.38402 0.38533 0.39119 0.39579 0.40207 0.40353 0.40908 0.41397 0.41946 0.42274 0.42950 0.43081 0.43771 0.44990 0.45410 0.46854 0.47920 0.51163 0.51536 0.52255 0.52436 0.52603 0.54307 0.56634 0.59608 0.59810 0.60073 0.60446 0.60847 0.61433 0.62463 0.62881 0.63368 0.63783 0.65528 0.67194 0.67867 0.69408 0.70133 0.71298 0.73489 0.75979 0.76721 0.78081 0.78404 0.79355 0.79952 0.80710 0.81411 0.83507 0.84772 0.86308 0.87886 0.89294 0.92677 0.93810 0.94504 0.95657 0.98864 0.99689 1.00997 1.01302 1.02728 1.03831 1.03916 1.05593 1.06817 1.07457 1.07765 1.09019 1.09487 1.13476 1.16053 1.17332 1.19025 1.22251 1.25833 1.29929 1.30293 1.30814 1.33251 1.38119 1.39131 1.44733 1.45286 1.52243 1.56954 1.60884 1.78290 5.01659 5.05631 5.08832 7.31076 22.26021 22.27002 22.49985 22.52068 22.54308 22.55467 22.59850 22.61156 22.63482 22.66852 22.69095 22.70801 22.75861 22.78062 31.46349 31.50147 31.60300 41.36122 41.41636 41.45700 41.54215 191.54318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.989229 -0.304755 -0.569973 -0.509155 -0.508970 -0.065678 -0.148746 -0.663419 0.477365 -0.083193 0.360568 -0.599423 0.209841 -0.415724 -0.073148 -0.809249 0.195394 -0.213782 -0.210015 -0.334596 -0.276179 -0.526709 0.235267 0.291582 0.244419 0.214509 0.244274 0.282225 0.277857 0.257561 0.281440 0.350185 0.316380 0.231803 0.231728 0.241865 0.379223 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 S O O O O N N N C C C C C C C C C C C C C C 0.989229 -0.304755 -0.190750 -0.509155 -0.508970 -0.065678 -0.148746 0.003146 0.477365 -0.083193 0.360568 -0.364156 0.209841 -0.124142 -0.073148 -0.106047 0.195394 0.068442 0.067842 -0.077035 0.005261 0.178688 0.00000 -4.29315769e+00 2.18898173e-01 5.45534291e-01 5.94444157e+02 1.84945713e+01 2.22184865e+02 -1.82340475e+00 -1.53383335e-01 1.10214710e+02 -3.9014 -3.0748 -0.0011 -0.0006 0.0018 5.7804 15.8598 26.8518 40.2869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8261 26.8494 40.2845 42.0933 62.5471 90.1758 92.7334 107.8949 125.9747 143.1333 158.1957 163.8362 191.3748 206.1357 219.6992 223.6731 230.9916 272.2998 280.0514 285.0651 300.5749 313.7010 354.2854 375.3486 380.1916 411.6920 415.1774 429.8600 454.5025 463.1926 480.7214 494.0712 517.9574 534.0967 556.5455 560.0055 592.5993 615.8045 649.8160 672.4521 691.8512 732.5959 742.6598 759.5887 825.2862 833.6457 840.6634 860.1133 862.4836 903.5844 912.6855 963.5747 977.2088 978.1342 982.9526 993.9414 997.7183 1038.4952 1045.1225 1049.4594 1057.7852 1101.5794 1114.7315 1117.6186 1146.1387 1164.1895 1177.1622 1189.1952 1242.1940 1261.7270 1280.7881 1317.2305 1327.4760 1387.1348 1399.2698 1409.1796 1420.8102 1436.3166 1443.0280 1455.6730 1457.3748 1464.0377 1474.4259 1489.4029 1526.1392 1563.7831 1573.5506 1586.4655 1607.9949 1635.8800 2970.3156 2992.1098 3061.7506 3077.9396 3091.4032 3129.1661 3130.5848 3155.2581 3156.6558 3165.3504 3174.8553 3179.1738 3479.4563 3544.0178 3693.3968 6.1734 7.0954 4.4876 5.2750 4.2605 1.1625 3.0732 6.9096 5.6279 7.8074 3.3503 1.5418 4.0436 4.3293 1.5999 3.8882 3.5581 4.9657 3.5066 3.4764 3.6497 8.1555 7.4365 6.8996 5.1595 2.1398 3.0783 9.1757 5.2099 3.0352 1.6771 5.3598 5.2239 5.5082 1.1077 6.1622 3.7734 6.7377 6.4380 5.6948 5.9157 3.5865 5.9766 2.6393 6.1301 8.2964 1.2465 1.5785 1.5758 1.5006 3.8925 16.4207 5.2190 1.3905 4.4052 1.3548 1.5825 1.6421 1.5756 1.5389 1.4920 1.5594 2.8859 1.2592 1.4885 1.5020 1.9800 2.4583 3.5222 1.5231 1.3173 6.9060 4.4922 5.9524 1.2215 4.3791 4.4165 1.2411 2.1189 2.2538 1.0471 1.0490 1.0592 1.5978 4.3175 7.4864 7.1085 6.9781 1.6880 2.6091 1.0322 1.0362 1.1044 1.0969 1.1006 1.0915 1.1008 1.0893 1.0883 1.0905 1.0971 1.0957 1.0660 1.0448 1.1043 0.0009 0.0030 0.0043 0.0055 0.0098 0.0056 0.0156 0.0474 0.0526 0.0942 0.0494 0.0244 0.0873 0.1084 0.0455 0.1146 0.1119 0.2169 0.1620 0.1664 0.1943 0.4729 0.5500 0.5727 0.4394 0.2137 0.3126 0.9990 0.6341 0.3837 0.2284 0.7709 0.8257 0.9258 0.2022 1.1386 0.7807 1.5054 1.6017 1.5172 1.6683 1.1341 1.9421 0.8972 2.4599 3.3971 0.5190 0.6880 0.6906 0.7219 1.9104 8.9828 2.9364 0.7838 2.5077 0.7886 0.9282 1.0434 1.0140 0.9986 0.9836 1.1149 2.1128 0.9267 1.1520 1.1994 1.6166 2.0483 3.2022 1.4286 1.2731 7.0600 4.6640 6.7481 1.4091 5.1236 5.2529 1.5086 2.5996 2.8138 1.3104 1.3247 1.3566 2.0884 5.9247 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