Gaussian 09 GINC-KIMIK2029 CBGUSER 000106270 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 315.6680999999998 0 1 AuxInfo=1/0/N:20,18,21,14,13,17,12,15,19,10,11,9,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1,20.1/rA:32ClSOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s7;s8s9;s10s11;s9;s10s13;;s6s7s15;s15;s15;s1s17;s18;s19s20;s12;s13;s14;s7;s8;s8;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31183.inp" -scrdir="/scratch/" chk=000106270.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 000106270 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 17 17 18 18 19 20 20 21 19 3 4 5 9 32 16 10 16 25 11 26 27 11 13 12 14 12 22 14 23 24 16 17 18 19 28 20 29 21 21 30 31 1.7218 1.691 1.4422 1.4553 1.6785 0.9668 1.2087 1.4227 1.4228 1.0268 1.3753 1.0054 1.0316 1.4207 1.4149 1.396 1.4199 1.4239 1.0842 1.3776 1.0993 1.0945 1.5018 1.4003 1.4005 1.3965 1.0914 1.3996 1.0922 1.3989 1.3975 1.0912 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 10 10 16 11 11 26 2 2 11 7 7 12 8 8 9 10 10 11 9 9 14 10 10 13 16 16 17 6 6 7 15 15 19 15 15 20 1 1 17 18 18 21 19 19 20 2 2 2 2 2 2 3 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 9 5 9 9 32 16 25 25 26 27 27 11 13 13 12 14 14 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 7 15 15 19 28 28 20 29 29 17 21 21 21 30 30 20 31 31 103.0792 104.5587 102.1517 119.5402 113.9554 111.0927 116.0241 126.6205 115.9066 117.4697 120.9288 122.4248 116.2545 123.4098 118.1919 118.3875 117.2257 121.9499 120.8244 121.3896 118.6086 120.0013 119.5029 121.2384 119.2587 122.1598 118.7249 119.1142 119.1126 120.2453 120.642 120.3318 118.7349 120.8998 123.1495 124.3348 112.5103 118.1796 121.1799 120.6331 119.7156 120.0877 120.1935 118.9035 119.0697 122.0268 120.3548 119.8208 119.8236 118.8206 120.4433 120.7354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 16 16 25 25 10 10 25 25 26 26 27 27 2 2 13 13 2 2 11 11 7 7 14 14 7 7 12 12 8 8 9 9 9 9 23 23 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 1 1 17 17 18 18 30 30 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 32 32 32 11 13 11 13 11 13 12 14 12 14 6 15 6 15 9 12 9 12 8 12 8 12 14 23 14 23 11 22 11 22 13 24 13 24 10 22 10 22 10 24 10 24 6 7 6 7 19 28 19 28 20 29 20 29 1 21 1 21 21 30 21 30 20 31 20 31 19 31 19 31 37.3452 -88.3374 155.7969 95.0832 -83.694 -154.4923 26.7305 -15.9344 165.2884 178.907 -1.038 -0.4259 179.6291 -1.5445 179.2704 177.7793 -1.4059 178.0912 -2.1424 5.5478 -174.6859 2.0989 -177.6642 -179.1262 1.1107 178.1427 -2.2359 -0.697 178.9243 179.6109 -0.2807 -0.4434 179.665 -179.1921 0.7118 0.8648 -179.2313 179.6743 -0.4319 -0.556 179.3378 -0.2817 179.8147 -179.9017 0.1948 117.2767 -63.5495 -60.6331 118.5407 -178.3792 0.6333 -0.5152 178.4972 178.5162 -0.8426 0.6188 -178.74 -179.8247 0.0891 1.1572 -178.929 -0.2882 -179.9627 179.0699 -0.6046 -179.8569 -0.1509 0.2294 179.9355 -0.128 -179.8331 179.5465 -0.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 9648 LenP2D= 30253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.26D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00455 0.01310 0.01397 0.01406 0.01677 0.01790 0.01804 0.01858 0.01917 0.01938 0.01954 0.02033 0.02034 0.02082 0.02085 0.02093 0.02102 0.02106 0.02110 0.02114 0.02117 0.02126 0.02141 0.02201 0.03110 0.04547 0.10566 0.12920 0.14147 0.15140 0.15732 0.15995 0.16000 0.16001 0.16005 0.16008 0.16013 0.16039 0.16191 0.16996 0.19580 0.21153 0.21897 0.22062 0.22614 0.23083 0.23523 0.23653 0.24199 0.24783 0.25000 0.25021 0.25238 0.25914 0.27872 0.31450 0.32742 0.33771 0.34144 0.34568 0.34663 0.34676 0.34702 0.35382 0.35481 0.36392 0.37322 0.39911 0.41481 0.41834 0.41964 0.42090 0.42569 0.42753 0.43422 0.45288 0.45505 0.45907 0.46121 0.46617 0.47860 0.49163 0.49622 0.50467 0.53688 0.62778 0.69736 0.95113 0.95994 RFO step: Lambda=-6.45185870D-07. 1 2 3 0.00220572 0.00000298 0.00000000 0.00000174 0.00000067 0.00000067 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 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 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 3.44672 3.52362 3.05334 3.08576 3.47927 1.89337 2.39387 2.68158 2.64691 1.93201 2.60475 1.92033 1.94191 2.70689 2.66147 2.67090 2.69645 2.69374 2.07455 2.64690 2.06929 2.05809 2.85247 2.68382 2.67964 2.65848 2.06970 2.66339 2.06744 2.66034 2.67435 2.06856 2.06655 1.88478 1.86755 1.70533 2.08342 1.94990 1.93124 1.87106 2.24423 2.01230 2.02564 2.09758 2.08758 2.09334 2.10973 2.02687 2.14591 2.03679 2.13852 2.10787 2.15137 2.11626 2.01546 2.12926 2.09441 2.05951 2.10347 2.07954 2.10005 2.06418 2.09624 2.12276 2.14738 2.04745 2.08784 2.15847 2.11728 2.00728 2.07489 2.13016 2.07671 2.09937 2.06495 2.11883 2.07074 2.07840 2.13398 2.10483 2.09590 2.08246 2.06522 2.10342 2.11449 1.04002 -1.22338 3.06264 1.54945 -1.55387 -2.76295 0.41691 -0.39644 2.78342 3.10112 -0.03611 0.01037 -3.12686 -0.07436 3.08569 3.01607 -0.10707 -3.12989 0.02789 0.11569 -3.00972 0.05841 -3.09851 -3.12412 0.00214 3.10967 -0.04865 0.00722 3.13209 3.13101 -0.01346 -0.01487 3.12384 -3.12245 0.01821 0.02368 -3.11884 3.12835 -0.01042 0.00175 -3.13702 -0.01983 3.12270 3.13869 -0.00197 2.70136 -0.45820 -0.40566 2.71796 -3.12561 -0.04188 -0.01936 3.06438 3.13122 -0.00157 0.02297 -3.10982 3.13209 0.00280 0.04656 -3.08273 -0.00983 3.13362 3.12268 -0.01705 -3.11902 0.01176 0.01021 3.14099 -0.00664 -3.13735 3.13310 0.00239 -0.00008 -0.00005 0.00010 0.00005 0.00021 0.00007 -0.00023 -0.00003 0.00008 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00008 0.00001 0.00013 -0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00015 0.00004 -0.00007 -0.00005 -0.00009 0.00004 0.00002 -0.00006 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00008 0.00007 -0.00015 0.00004 -0.00009 0.00005 -0.00002 0.00003 -0.00001 0.00008 0.00000 -0.00008 -0.00001 0.00000 0.00001 0.00006 -0.00005 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00017 0.00010 0.00044 0.00032 0.00096 -0.00001 -0.00033 0.00013 0.00032 0.00000 -0.00006 0.00004 -0.00002 -0.00019 -0.00006 0.00001 0.00002 0.00010 -0.00002 0.00011 -0.00005 -0.00002 0.00004 0.00019 -0.00023 -0.00005 -0.00005 0.00019 0.00000 0.00013 -0.00009 0.00001 0.00003 -0.00034 -0.00003 0.00052 0.00018 -0.00027 0.00001 -0.00059 0.00014 0.00013 -0.00032 0.00016 0.00011 -0.00020 -0.00006 -0.00023 0.00030 -0.00007 0.00001 0.00006 0.00007 0.00002 -0.00009 -0.00008 0.00006 0.00001 -0.00024 0.00018 0.00006 0.00004 0.00006 -0.00009 -0.00054 0.00036 0.00017 0.00023 0.00017 -0.00039 -0.00005 -0.00064 0.00067 -0.00011 0.00041 -0.00030 0.00020 -0.00006 -0.00014 -0.00004 0.00004 0.00000 0.00016 -0.00004 -0.00012 -0.00173 -0.00170 -0.00192 0.00159 0.00113 0.00138 0.00092 0.00139 0.00093 0.00020 0.00009 0.00146 0.00135 -0.00014 -0.00065 -0.00139 -0.00190 0.00021 -0.00021 -0.00056 -0.00099 -0.00080 -0.00040 -0.00032 0.00008 0.00049 0.00033 0.00003 -0.00013 0.00015 0.00028 0.00025 0.00039 -0.00002 0.00011 -0.00013 0.00000 0.00017 0.00004 -0.00022 -0.00035 -0.00001 -0.00014 0.00015 0.00002 -0.00416 -0.00366 -0.00381 -0.00331 -0.00003 -0.00047 -0.00038 -0.00082 0.00008 -0.00007 0.00042 0.00028 0.00005 0.00010 0.00052 0.00057 -0.00019 -0.00022 -0.00004 -0.00007 0.00017 0.00002 0.00013 -0.00003 -0.00008 0.00008 -0.00006 0.00010 -0.00019 -0.00019 -0.00009 0.00001 0.00029 0.00012 -0.00010 -0.00018 0.00006 0.00005 0.00004 0.00002 0.00004 0.00012 0.00007 0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00005 -0.00003 0.00008 -0.00004 0.00008 0.00007 0.00003 0.00018 -0.00006 0.00000 0.00004 0.00020 -0.00010 0.00036 0.00000 -0.00028 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0.00071 -0.00012 0.00013 -0.00013 0.00011 0.00070 0.00003 0.00021 -0.00046 -0.00001 -0.00025 0.00030 0.00006 -0.00220 -0.00268 -0.00258 -0.00306 -0.00043 -0.00114 -0.00004 -0.00075 0.00019 0.00041 -0.00015 0.00006 0.00011 0.00011 0.00085 0.00085 0.00028 0.00025 0.00007 0.00003 0.00001 0.00007 0.00002 0.00007 -0.00022 -0.00027 -0.00018 -0.00024 3.44636 3.52353 3.05369 3.08609 3.48052 1.89348 2.39344 2.68153 2.64729 1.93206 2.60472 1.92038 1.94193 2.70682 2.66149 2.67092 2.69647 2.69384 2.07459 2.64701 2.06924 2.05808 2.85246 2.68398 2.67948 2.65839 2.06974 2.66366 2.06747 2.66065 2.67419 2.06856 2.06661 1.88464 1.86742 1.70620 2.08361 1.94934 1.93117 1.87023 2.24432 2.01266 2.02515 2.09773 2.08750 2.09335 2.10979 2.02659 2.14615 2.03683 2.13847 2.10787 2.15148 2.11632 2.01529 2.12932 2.09446 2.05940 2.10331 2.07966 2.10009 2.06421 2.09631 2.12266 2.14678 2.04781 2.08809 2.15887 2.11778 2.00638 2.07496 2.12920 2.07756 2.09915 2.06542 2.11858 2.07115 2.07836 2.13361 2.10477 2.09591 2.08251 2.06556 2.10315 2.11443 1.04243 -1.22102 3.06477 1.55115 -1.55273 -2.76116 0.41815 -0.39498 2.78433 3.10236 -0.03489 0.01280 -3.12444 -0.07476 3.08577 3.01448 -0.10817 -3.12965 0.02760 0.11499 -3.01095 0.05697 -3.09945 -3.12499 0.00178 3.11050 -0.04813 0.00748 3.13205 3.13102 -0.01277 -0.01485 3.12455 -3.12257 0.01834 0.02355 -3.11873 3.12905 -0.01039 0.00196 -3.13748 -0.01983 3.12245 3.13899 -0.00191 2.69916 -0.46089 -0.40824 2.71490 -3.12604 -0.04301 -0.01940 3.06363 3.13141 -0.00116 0.02282 -3.10976 3.13220 0.00291 0.04741 -3.08187 -0.00955 3.13387 3.12275 -0.01702 -3.11901 0.01182 0.01023 3.14106 -0.00686 -3.13762 3.13292 0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000044 0.008758 0.002206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.794788e-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 1 2 2 2 2 3 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 17 17 18 18 19 20 20 21 19 3 4 5 9 32 16 10 16 25 11 26 27 11 13 12 14 12 22 14 23 24 16 17 18 19 28 20 29 21 21 30 31 1.8239 1.8646 1.6158 1.6329 1.8412 1.0019 1.2668 1.419 1.4007 1.0224 1.3784 1.0162 1.0276 1.4324 1.4084 1.4134 1.4269 1.4255 1.0978 1.4007 1.095 1.0891 1.5095 1.4202 1.418 1.4068 1.0952 1.4094 1.094 1.4078 1.4152 1.0946 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 4 4 5 2 10 10 16 11 11 26 2 2 11 7 7 12 8 8 9 10 10 11 9 9 14 10 10 13 16 16 17 6 6 7 15 15 19 15 15 20 1 1 17 18 18 21 19 19 20 2 2 2 2 2 2 3 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 9 5 9 9 32 16 25 25 26 27 27 11 13 13 12 14 14 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 7 15 15 19 28 28 20 29 29 17 21 21 21 30 30 20 31 31 107.9901 107.0027 97.7079 119.3714 111.7209 110.652 107.2037 128.5848 115.2966 116.0603 120.1824 119.6094 119.9394 120.8788 116.1313 122.9513 116.6993 122.5279 120.7723 123.2643 121.2525 115.4772 121.9977 120.0006 118.0015 120.5201 119.149 120.3239 118.2689 120.106 121.6251 123.0361 117.3101 119.6245 123.671 121.3114 115.009 118.8827 122.0494 118.9866 120.2851 118.3129 121.4 118.6447 119.0835 122.2681 120.5976 120.0861 119.3162 118.3285 120.5169 121.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 9 3 3 4 4 5 5 16 16 25 25 10 10 25 25 26 26 27 27 2 2 13 13 2 2 11 11 7 7 14 14 7 7 12 12 8 8 9 9 9 9 23 23 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 1 1 17 17 18 18 30 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 9 9 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 32 32 32 11 13 11 13 11 13 12 14 12 14 6 15 6 15 9 12 9 12 8 12 8 12 14 23 14 23 11 22 11 22 13 24 13 24 10 22 10 22 10 24 10 24 6 7 6 7 19 28 19 28 20 29 20 29 1 21 1 21 21 30 21 30 20 31 20 31 19 31 19 59.5889 -70.0948 175.4765 88.7771 -89.0302 -158.3052 23.8874 -22.7143 159.4784 177.6809 -2.0688 0.594 -179.1558 -4.2602 176.7969 172.8079 -6.1349 -179.3294 1.598 6.6285 -172.4441 3.3469 -177.5314 -178.9991 0.1226 178.171 -2.7874 0.4136 179.4553 179.3936 -0.7713 -0.852 178.9831 -178.9035 1.0436 1.3568 -178.6962 179.241 -0.5972 0.1001 -179.7382 -1.1361 178.9176 179.8335 -0.1127 154.7766 -26.2532 -23.2425 155.7278 -179.0843 -2.3994 -1.1091 175.5758 179.4057 -0.0899 1.3161 -178.1795 179.4556 0.1607 2.6677 -176.6272 -0.5634 179.5433 178.9164 -0.9769 -178.7069 0.6736 0.585 179.9655 -0.3807 -179.7571 179.5134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.6680999999998 AuxInfo=1/0/N:20,18,21,14,13,17,12,15,19,10,11,9,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1,20.1/rA:32ClSOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s7;s8s9;s10s11;s9;s10s13;;s6s7s15;s15;s15;s1s17;s18;s19s20;s12;s13;s14;s7;s8;s8;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.113230 0.000000 11.183068 1.690964 0.000000 11.962167 1.442210 2.458269 0.000000 11.704020 1.455335 2.492904 2.503523 0.000000 6.086471 6.769658 7.216819 7.040074 7.814401 0.000000 5.569214 5.920694 6.449312 6.618380 6.629149 2.316486 0.000000 9.447866 3.070057 3.804396 4.408423 2.670354 6.601193 4.813139 0.000000 9.502079 1.678515 2.621394 2.619766 2.587206 5.242117 4.243958 2.438318 0.000000 6.854834 4.498323 5.095260 5.226660 5.246157 2.935438 1.422730 3.679739 2.821834 0.000000 8.738742 2.731654 3.524276 3.904514 3.010103 5.300972 3.718059 1.375335 1.420705 2.436005 0.000000 7.384946 4.035000 4.696909 5.058178 4.430018 4.310613 2.406295 2.407167 2.463521 1.395995 1.423904 0.000000 9.050151 2.657693 3.337757 2.992664 3.862030 4.141354 3.727456 3.707424 1.414904 2.411859 2.435518 2.805503 0.000000 7.805191 3.955695 4.532531 4.355314 5.021516 2.817243 2.485620 4.199943 2.444291 1.419902 2.824878 2.448733 1.377553 0.000000 3.983519 8.267983 8.714585 8.829117 9.047995 2.400853 2.432253 7.203143 6.605854 3.807772 6.149557 4.810025 5.866097 4.499697 0.000000 5.206370 6.875828 7.347701 7.366434 7.750794 1.208710 1.422789 6.157815 5.240203 2.542335 4.972573 3.761406 4.398749 3.023550 1.501805 0.000000 2.690509 8.828059 9.076655 9.538483 9.543309 3.452403 3.058770 7.510367 7.176136 4.414272 6.580183 5.212056 6.571699 5.258927 1.400339 2.518027 0.000000 4.500924 9.188627 9.794615 9.636914 9.954518 3.076287 3.489308 8.164532 7.541844 4.801545 7.120009 5.801441 6.751238 5.395075 1.400463 2.497797 2.436486 0.000000 1.721755 10.184685 10.444500 10.911127 10.846871 4.658224 4.359620 8.705687 8.525678 5.746675 7.856481 6.460270 7.949435 6.628844 2.399593 3.785206 1.396475 2.779172 0.000000 3.988943 10.502207 11.073810 11.003479 11.212607 4.404167 4.680429 9.276119 8.839964 6.055891 8.316272 6.947605 8.105480 6.746015 2.421415 3.787216 2.813413 1.399566 2.407191 0.000000 2.694752 10.963350 11.377984 11.594998 11.629918 5.064423 5.044158 9.528815 9.287749 6.466163 8.652213 7.243159 8.643839 7.287433 2.800022 4.301315 2.445171 2.426641 1.398859 1.397490 0.000000 6.948867 4.899911 5.517111 6.015101 5.058610 4.840238 2.630964 2.625415 3.439995 2.166572 2.170706 1.084173 3.889644 3.438059 4.805011 4.053048 5.028069 5.777425 6.145687 6.773635 6.943441 0.000000 9.845974 2.784710 3.345806 2.594818 4.167872 4.568089 4.620950 4.600115 2.169211 3.408946 3.429044 3.904774 1.099297 2.140028 6.565417 5.066141 7.332114 7.382723 8.711649 8.762356 9.365072 4.988917 0.000000 7.695617 4.809162 5.294540 4.971697 5.981372 2.097948 2.736645 5.294317 3.435890 2.186218 3.919321 3.437313 2.152297 1.094473 4.207413 2.715737 5.086513 4.998231 6.428035 6.369923 6.994512 4.341556 2.470314 0.000000 5.078812 6.426563 6.955844 7.265695 6.950088 3.199496 1.026787 4.818687 4.763695 2.086852 3.950533 2.530045 4.498073 3.377680 2.517032 2.103899 2.836191 3.546895 3.992093 4.530584 4.723069 2.305923 5.471455 3.748328 0.000000 9.127093 4.073799 4.730873 5.404951 3.562259 6.912931 4.899812 1.005442 3.351625 3.990908 2.079404 2.603212 4.512704 4.783165 7.178850 6.306092 7.378129 8.122591 8.476383 9.130668 9.299079 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-149.6494 -128.8159 -137.6351 -9.0194 -16.0473 -0.4911 -10.9493 9.8843 1.0650 -9.0194 -16.0473 -0.4911 241.6626 40.4681 -87.4941 -35.1163 24.7027 -18.7448 24.9833 0.8140 -1.0691 14.5279 -14162.2305 -718.6446 -1223.5508 -215.0825 -929.4069 400.9867 112.6488 -284.3653 162.7650 -2327.3060 -2607.0157 -313.0262 205.5661 -148.9231 152.9508 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 0 315.6680999999998 AuxInfo=1/0/N:20,18,21,14,13,17,12,15,19,10,11,9,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1,20.1/rA:32ClSOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s7;s8s9;s10s11;s9;s10s13;;s6s7s15;s15;s15;s1s17;s18;s19s20;s12;s13;s14;s7;s8;s8;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.136053 0.000000 11.207724 1.864621 0.000000 12.136090 1.615759 2.819309 0.000000 11.647875 1.632914 2.814943 2.804494 0.000000 6.448933 6.986530 7.449457 7.241183 8.126705 0.000000 5.503998 6.048551 6.515610 6.793050 6.848012 2.352479 0.000000 9.037735 3.163420 3.811393 4.668387 2.812815 6.720694 4.853424 0.000000 9.364960 1.841150 2.790619 2.863986 2.859534 5.304116 4.209538 2.473399 0.000000 6.779425 4.630466 5.181021 5.407249 5.480556 2.989618 1.419031 3.741546 2.792157 0.000000 8.464278 2.854600 3.580113 4.155694 3.212014 5.417421 3.742833 1.378374 1.432425 2.482891 0.000000 7.099530 4.142372 4.726814 5.259771 4.626328 4.376570 2.411138 2.443485 2.416698 1.413380 1.425467 0.000000 9.138536 2.767222 3.505197 3.121083 4.096089 4.248720 3.747794 3.765371 1.408390 2.427156 2.496007 2.813615 0.000000 7.923493 4.094340 4.684202 4.502074 5.276440 2.894867 2.495441 4.277068 2.439078 1.426900 2.898862 2.469279 1.400678 0.000000 4.110174 8.433500 8.808771 9.032191 9.296447 2.422948 2.455213 7.251043 6.608205 3.831512 6.193658 4.830245 5.932786 4.548955 0.000000 5.359753 7.033384 7.469715 7.552147 7.993273 1.266782 1.400686 6.196955 5.233665 2.540633 5.009109 3.758591 4.456930 3.062052 1.509464 0.000000 2.786734 8.885070 9.120958 9.693130 9.600486 3.684558 2.930638 7.269473 7.059180 4.312356 6.398865 4.988540 6.613674 5.308153 1.420216 2.575445 0.000000 4.624530 9.506733 9.959886 9.940581 10.432197 2.862899 3.699903 8.523042 7.709428 4.996550 7.418677 6.093015 6.890029 5.492435 1.418003 2.500658 2.453307 0.000000 1.823927 10.280547 10.497757 11.095890 10.954096 4.832227 4.318426 8.544175 8.454726 5.709014 7.745824 6.329508 8.015189 6.697399 2.434384 3.844168 1.406807 2.800769 0.000000 4.106026 10.822210 11.232374 11.316335 11.686770 4.259597 4.877482 9.626689 9.005227 6.244580 8.604282 7.229221 8.249652 6.851342 2.452123 3.808472 2.830999 1.409407 2.423943 0.000000 2.793714 11.187771 11.491864 11.859704 11.939093 5.093194 5.143580 9.650040 9.351196 6.560777 8.762985 7.345785 8.762140 7.387317 2.844890 4.352820 2.464890 2.453519 1.407793 1.415204 0.000000 6.459030 5.020134 5.533896 6.243734 5.249351 4.880236 2.619174 2.664235 3.414234 2.180475 2.169458 1.097807 3.911394 3.462143 4.788060 4.015841 4.665159 6.106304 5.903254 7.091126 7.018156 0.000000 10.051466 2.840091 3.535413 2.622851 4.358219 4.707169 4.656239 4.636154 2.164489 3.429560 3.472976 3.908284 1.095022 2.170194 6.663172 5.158679 7.460168 7.493619 8.848467 8.883909 9.506204 5.006069 0.000000 7.971527 4.945054 5.466527 5.087036 6.233594 2.183920 2.748075 5.365835 3.435373 2.186590 3.987764 3.452576 2.178949 1.089095 4.270647 2.776442 5.248279 4.997557 6.578889 6.392564 7.092885 4.356620 2.524682 0.000000 4.812908 6.528320 6.975630 7.434538 7.129053 3.223329 1.022378 4.826455 4.705162 2.073345 3.938472 2.513839 4.500460 3.377358 2.531100 2.065287 2.527698 3.867572 3.848818 4.834675 4.842910 2.267812 5.486199 3.752491 0.000000 8.569289 4.176498 4.704257 5.681091 3.693228 7.024952 4.941487 1.016195 3.386098 4.058099 2.083503 2.650896 4.577332 4.864315 7.214447 6.334252 7.055999 8.522330 8.245370 9.521482 9.411109 2.433919 5.522065 5.935171 4.701344 0.000000 10.063029 2.720799 3.462229 4.241222 1.941595 7.493976 5.768798 1.027616 2.691723 4.563808 2.087006 3.366876 4.092053 4.870041 8.196416 7.074170 8.270635 9.441215 9.558765 10.581566 10.648453 3.683354 4.786824 5.946561 5.812347 1.769461 0.000000 2.884992 8.316550 8.445719 9.265258 8.950480 4.041940 2.699183 6.507137 6.527595 3.921994 5.743371 4.363073 6.256360 5.062538 2.206216 2.844724 1.095239 3.459132 2.161482 3.924469 3.441412 3.930152 7.175606 5.201491 2.093245 6.233337 7.519375 0.000000 5.718005 9.392231 9.930901 9.650329 10.406418 2.528211 3.981136 8.742273 7.657321 5.100859 7.552802 6.323597 6.696889 5.331085 2.163154 2.656483 3.434059 1.094043 3.894453 2.188630 3.452434 6.502564 7.169312 4.672739 4.374658 8.854406 9.599426 4.354332 0.000000 4.965520 11.671525 12.129000 12.066318 12.573888 4.921918 5.829502 10.602242 9.875076 7.155716 9.547736 8.195853 9.043851 7.649991 3.444158 4.675463 3.925626 2.175190 3.416462 1.094634 2.172101 8.101485 9.605038 7.095019 5.852771 10.525863 11.539280 5.018882 2.528240 0.000000 2.923324 12.254973 12.538856 12.947554 12.974155 6.163682 6.211900 10.625798 10.417614 7.630097 9.787313 8.365059 9.851064 8.478873 3.938404 5.446361 3.451165 3.449527 2.177450 2.190863 1.093570 7.974787 10.599175 8.182745 5.853758 10.333901 11.633802 4.332953 4.366350 2.516945 0.000000 12.190690 2.363430 1.001929 2.977277 3.049296 8.372839 7.509225 4.572608 3.677569 6.165004 4.492176 5.697528 4.364368 5.605748 9.796074 8.443204 10.119520 10.929898 11.495134 12.212554 12.486556 6.485895 4.231777 6.340563 7.974611 5.454006 4.053840 9.440633 10.870973 13.097810 13.534258 0.000000 0.6638957 0.0845042 0.0773970 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 9568 LenP2D= 29859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1768.29670400487 -1768.25040056331 0.046303441556 -1768.75397478576 -0.503574222451 -1768.81059487374 -0.056620087978 -1768.97337036823 -0.162775494489 -1768.98271728991 -0.009346921683 -1768.98513150065 -0.002414210740 -1768.98555932345 -0.000427822792 -1768.98559468022 -0.000035356778 -1768.98559775761 -0.000003077391 -1768.98560822669 -0.000010469079 -1768.98560798197 0.000000244725 -1768.98560847202 -0.000000490048 -1768.98560861253 -0.000000140512 -1768.98560864352 -0.000000030989 -1768.98560864638 -0.000000002864 -1768.98560864648 -0.000000000095 -1768.98560864648 0.000000000003 -1768.98560864645 0.000000000021 -1768.98560865 19 1.764642469932e+03 -7.808327113199e+03 2.453753993170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91196690e+00 -1.51326810e+00 6.77173313e-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 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018509862 0.000045563 0.043230451 0.062121400 0.031044899 0.061262118 0.026169965 0.024431173 0.054701018 -0.059302392 0.092068084 -0.158440795 -0.084673305 -0.145968902 0.046809991 -0.012461326 0.059725406 -0.045907942 -0.000316694 0.003619202 -0.000027851 -0.012410208 -0.006556418 0.003830409 0.074651713 -0.005178454 -0.007905942 0.015877960 -0.000964550 0.000817447 -0.005309115 -0.016080637 0.013960431 -0.010679386 0.007811234 -0.005473135 -0.015048527 0.009039079 -0.002657359 0.011844857 0.008482283 -0.008049336 -0.009545323 0.002428769 -0.002687542 0.005136057 -0.061536683 0.045859714 -0.004189608 -0.000605889 0.003474086 -0.000117017 0.000806914 -0.011247051 -0.008474241 -0.000419207 -0.022783278 0.003834014 -0.002467996 -0.009996458 0.007829266 -0.002514874 0.000493180 0.002707702 -0.006254963 0.003714263 0.000250273 -0.002033643 0.001330241 -0.002424584 -0.003518272 0.002584498 0.001294337 0.003201477 -0.002839620 0.009158163 -0.006522638 0.004403208 0.005392485 0.006272224 -0.003802793 -0.000860783 0.000627284 0.001982633 -0.001313357 0.000484206 -0.001119125 0.001633294 -0.000990041 -0.001552818 0.001676635 -0.000379162 0.001005913 -0.020962115 0.011904533 -0.004968558 0.158440795 0.032913510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1769.07466610693 -1769.07486928867 -0.000203181735 -1769.07486416115 0.000005127512 -1769.07487030654 -0.000006145386 -1769.07499331287 -0.000123006327 -1769.07499129084 0.000002022029 -1769.07499364946 -0.000002358624 -1769.07499362337 0.000000026088 -1769.07499383723 -0.000000213858 -1769.07499384260 -0.000000005373 -1769.07499384271 -0.000000000108 -1769.07499384282 -0.000000000111 -1769.07499384286 -0.000000000035 -1769.07499384 13 1.762486355972e+03 -7.711541211515e+03 2.406962769043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723146 -88.325239 -18.802092 -18.787975 -18.787140 -18.764368 -14.071625 -14.029430 -10.035486 -9.998085 -9.993741 -9.987665 -9.966304 -9.956313 -9.952528 -9.946853 -9.942593 -9.940801 -9.937308 -9.934898 -9.918496 -9.202136 -7.915538 -7.027963 -7.014131 -7.013790 -5.935188 -5.934022 -5.932840 -1.005996 -0.978941 -0.917703 -0.904226 -0.893768 -0.871812 -0.835262 -0.796855 -0.785202 -0.740691 -0.719310 -0.698174 -0.695381 -0.660892 -0.614911 -0.600231 -0.587931 -0.567151 -0.547685 -0.528245 -0.505964 -0.497777 -0.491188 -0.474472 -0.466296 -0.454382 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74384 1.22401 0.97470 1.01020 1.08914 0.93076 1.80167 1.80065 1.78512 0.22733 0.22793 0.22869 0.91018 0.89168 0.69880 0.93677 0.94164 0.62889 0.74107 1.22733 0.97816 1.00480 1.15838 0.55501 1.79816 1.79582 1.79587 0.20876 0.20925 0.20892 0.71635 0.68206 0.68647 0.48025 0.39957 0.36803 1.13266 0.85918 0.96573 0.95950 1.07879 1.11849 1.13748 0.38321 0.44610 0.48037 1.13289 0.85884 0.98504 1.01253 1.20862 1.14663 0.90081 0.47882 0.45203 0.31941 1.13284 0.85892 0.97782 1.01183 1.16632 0.94456 1.15795 0.47295 0.34443 0.46706 1.13252 0.85917 0.97364 0.86851 1.31599 1.03094 1.02876 0.43353 0.31324 0.28896 1.15913 0.83110 0.82194 0.76400 0.97059 1.07583 1.07474 0.14631 0.32075 0.32445 1.15903 0.83136 0.81312 0.77058 1.01071 1.07184 1.07444 0.25001 0.36182 0.35759 1.17428 0.81393 0.73256 0.65413 0.75381 0.92693 0.93708 -0.04743 0.18040 0.22327 1.17443 0.81406 0.77161 0.29426 0.81375 0.87200 0.87489 -0.12967 -0.04450 -0.03991 1.17442 0.81398 0.76983 0.29999 0.91807 0.82810 0.81464 -0.25782 -0.00455 0.02528 1.17422 0.81413 0.73577 0.57747 0.89032 0.88571 0.88505 0.19014 0.24411 0.24932 1.17439 0.81399 0.75611 0.56084 0.93046 0.84217 0.83771 -0.02543 0.16105 0.14172 1.17430 0.81411 0.74719 0.55743 0.91384 0.85857 0.87058 0.05835 0.19063 0.19606 1.17437 0.81389 0.75460 0.47090 0.89830 0.79601 0.90792 -0.05864 0.19811 -0.23295 1.17451 0.81398 0.78912 0.25877 0.89786 0.78996 0.80455 0.09819 0.11776 0.11672 1.17434 0.81399 0.74799 0.55577 0.91068 0.79113 0.92366 0.07586 0.21925 0.11618 1.17439 0.81403 0.75524 0.56472 0.90915 0.76191 0.93733 0.04398 0.20327 0.18882 1.17451 0.81394 0.74994 0.65091 0.93575 0.81818 0.77794 -0.01628 0.22208 -0.02288 1.17442 0.81413 0.75779 0.52608 0.92889 0.76388 0.91127 0.04960 0.20952 0.06511 1.17440 0.81409 0.75703 0.52661 0.93966 0.77671 0.89236 0.14372 0.20692 -0.00817 0.51345 0.26397 0.50686 0.21666 0.50308 0.17726 0.49662 0.18358 0.49454 0.19241 0.46894 0.16097 0.51237 0.23930 0.50884 0.21049 0.51367 0.24286 0.51034 0.22526 0.47459 0.14542 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.052005 0.985737 -0.561514 -0.495620 -0.534697 -0.245251 -0.488853 -0.700493 -0.348960 0.599084 0.618058 -0.646221 -0.193006 -0.381055 0.277482 0.138569 -0.328846 -0.352845 -0.104081 -0.200685 -0.223323 0.222576 0.276487 0.319663 0.319804 0.313050 0.370093 0.248328 0.280668 0.243469 0.264395 0.379993 0.00000 1.88285630e+00 -1.08567531e+00 1.03899077e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7857 -2.7595 2.6409 6.1231 -144.9771 -134.7811 -137.6184 -4.7032 -20.0537 -3.4869 -5.8516 4.3444 1.5072 -4.7032 -20.0537 -3.4869 288.5628 90.2307 -63.8646 -20.1290 76.2111 -11.6681 13.0884 15.4494 -2.6513 9.9833 -14086.1469 -826.6762 -1415.9909 98.3418 -1057.9322 632.7632 277.2456 -264.4496 279.9070 -2507.3010 -2655.6455 -347.2894 229.8646 -117.9581 263.3263 0 -1769.0749938 9.312E-9 7.891E-5 -4.350504,3.2299506,1.1205534,-3.4967076,-14.9094616,-2.5924528 C01 [X(C13H11Cl1N2O4S1)] 1.8828563 -1.0856753 1.0389908 @ -0.000005265 0.000014144 -0.000084272 -0.000188931 0.000103795 0.000155893 0.000064503 0.000012670 -0.000044392 0.000006743 0.000035757 -0.000100593 -0.000005175 -0.000050241 0.000025824 0.000050079 -0.000166300 0.000152351 -0.000093056 -0.000045727 0.000094597 -0.000000766 -0.000009374 0.000013913 0.000210277 -0.000083885 -0.000008903 0.000080887 -0.000011149 0.000009388 -0.000043269 -0.000086155 -0.000030871 -0.000001535 0.000044525 -0.000046551 -0.000026301 0.000074486 -0.000005893 0.000016713 0.000000874 -0.000017533 -0.000043110 -0.000003068 0.000056096 0.000002676 0.000271641 -0.000260652 0.000115635 -0.000077737 -0.000021220 -0.000115124 0.000013817 -0.000022374 -0.000057846 -0.000064945 0.000273609 0.000124903 -0.000040610 0.000052141 -0.000023596 0.000065243 -0.000188347 -0.000001218 -0.000008529 0.000028823 0.000006154 -0.000005465 0.000009008 -0.000011098 -0.000004978 0.000001413 0.000038022 -0.000029377 -0.000034160 0.000016229 -0.000016016 0.000017396 -0.000009555 0.000044781 -0.000006669 -0.000059132 0.000052626 -0.000013219 0.000014314 0.000002681 -0.000013992 0.000002539 0.000009479 0.000000848 0.000016357 -0.000017864 0.000018216 -0.000081052 -0.000025100 -0.000009873 315.6680999999998 AuxInfo=1/0/N:20,18,21,14,13,17,12,15,19,10,11,9,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1,20.1/rA:32ClSOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s7;s8s9;s10s11;s9;s10s13;;s6s7s15;s15;s15;s1s17;s18;s19s20;s12;s13;s14;s7;s8;s8;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000106270 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H11ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.6680999999998 0 1 AuxInfo=1/0/N:20,18,21,14,13,17,12,15,19,10,11,9,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1,20.1/rA:32ClSOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s7;s8s9;s10s11;s9;s10s13;;s6s7s15;s15;s15;s1s17;s18;s19s20;s12;s13;s14;s7;s8;s8;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11315.inp" -scrdir="/scratch/" chk=000106270-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 000106270 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000266 0.000080 0.050050 0.013820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.240193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1773.0170952852 248 572 248 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 32 32 32 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 0 315.6680999999998 AuxInfo=1/0/N:20,18,21,14,13,17,12,15,19,10,11,9,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1,20.1/rA:32ClSOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s7;s8s9;s10s11;s9;s10s13;;s6s7s15;s15;s15;s1s17;s18;s19s20;s12;s13;s14;s7;s8;s8;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.136053 0.000000 11.207723 1.864621 0.000000 12.136090 1.615759 2.819308 0.000000 11.647875 1.632914 2.814942 2.804495 0.000000 6.448933 6.986531 7.449458 7.241184 8.126706 0.000000 5.503997 6.048551 6.515610 6.793049 6.848012 2.352480 0.000000 9.037734 3.163421 3.811392 4.668387 2.812815 6.720695 4.853424 0.000000 9.364959 1.841151 2.790619 2.863986 2.859533 5.304116 4.209537 2.473399 0.000000 6.779425 4.630466 5.181020 5.407248 5.480556 2.989619 1.419031 3.741546 2.792157 0.000000 8.464278 2.854600 3.580112 4.155694 3.212013 5.417422 3.742833 1.378374 1.432425 2.482891 0.000000 7.099529 4.142372 4.726813 5.259770 4.626328 4.376570 2.411138 2.443485 2.416698 1.413380 1.425467 0.000000 9.138536 2.767222 3.505197 3.121082 4.096089 4.248720 3.747795 3.765371 1.408390 2.427157 2.496007 2.813615 0.000000 7.923492 4.094339 4.684201 4.502073 5.276440 2.894867 2.495441 4.277068 2.439077 1.426901 2.898862 2.469279 1.400678 0.000000 4.110173 8.433500 8.808771 9.032190 9.296447 2.422949 2.455214 7.251043 6.608205 3.831513 6.193658 4.830245 5.932786 4.548956 0.000000 5.359753 7.033384 7.469715 7.552147 7.993273 1.266783 1.400686 6.196955 5.233665 2.540633 5.009109 3.758591 4.456931 3.062052 1.509464 0.000000 2.786734 8.885069 9.120957 9.693129 9.600486 3.684558 2.930637 7.269473 7.059180 4.312355 6.398865 4.988540 6.613674 5.308153 1.420216 2.575444 0.000000 4.624529 9.506733 9.959886 9.940581 10.432197 2.862899 3.699903 8.523042 7.709428 4.996551 7.418678 6.093015 6.890029 5.492436 1.418003 2.500658 2.453307 0.000000 1.823927 10.280546 10.497757 11.095889 10.954095 4.832227 4.318426 8.544174 8.454725 5.709013 7.745824 6.329508 8.015189 6.697399 2.434383 3.844167 1.406806 2.800768 0.000000 4.106027 10.822210 11.232374 11.316334 11.686770 4.259597 4.877483 9.626689 9.005227 6.244581 8.604282 7.229221 8.249653 6.851343 2.452123 3.808472 2.830999 1.409407 2.423943 0.000000 2.793714 11.187771 11.491864 11.859704 11.939093 5.093195 5.143581 9.650040 9.351196 6.560778 8.762985 7.345786 8.762140 7.387318 2.844890 4.352820 2.464891 2.453519 1.407794 1.415204 0.000000 6.459029 5.020134 5.533896 6.243733 5.249350 4.880237 2.619173 2.664236 3.414234 2.180475 2.169458 1.097807 3.911394 3.462143 4.788060 4.015841 4.665159 6.106304 5.903253 7.091127 7.018156 0.000000 10.051466 2.840091 3.535412 2.622850 4.358219 4.707170 4.656240 4.636155 2.164489 3.429561 3.472977 3.908284 1.095022 2.170194 6.663173 5.158679 7.460168 7.493620 8.848467 8.883909 9.506204 5.006069 0.000000 7.971527 4.945054 5.466526 5.087035 6.233593 2.183921 2.748075 5.365835 3.435373 2.186591 3.987764 3.452576 2.178949 1.089095 4.270648 2.776442 5.248279 4.997558 6.578888 6.392565 7.092886 4.356621 2.524682 0.000000 4.812908 6.528320 6.975630 7.434538 7.129052 3.223330 1.022378 4.826456 4.705162 2.073345 3.938472 2.513840 4.500461 3.377359 2.531100 2.065287 2.527697 3.867572 3.848817 4.834675 4.842910 2.267813 5.486199 3.752491 0.000000 8.569288 4.176498 4.704257 5.681090 3.693227 7.024952 4.941486 1.016195 3.386098 4.058099 2.083502 2.650896 4.577332 4.864314 7.214447 6.334251 7.055998 8.522330 8.245370 9.521482 9.411108 2.433919 5.522065 5.935170 4.701344 0.000000 10.063029 2.720800 3.462229 4.241221 1.941594 7.493977 5.768798 1.027616 2.691723 4.563808 2.087006 3.366876 4.092053 4.870041 8.196416 7.074170 8.270635 9.441215 9.558764 10.581566 10.648454 3.683354 4.786824 5.946561 5.812347 1.769461 0.000000 2.884991 8.316550 8.445719 9.265258 8.950480 4.041941 2.699184 6.507137 6.527595 3.921994 5.743371 4.363073 6.256360 5.062539 2.206216 2.844724 1.095239 3.459132 2.161481 3.924470 3.441412 3.930152 7.175607 5.201492 2.093245 6.233336 7.519375 0.000000 5.718005 9.392231 9.930901 9.650329 10.406418 2.528211 3.981136 8.742274 7.657321 5.100860 7.552803 6.323598 6.696889 5.331085 2.163155 2.656483 3.434059 1.094043 3.894453 2.188630 3.452434 6.502564 7.169313 4.672740 4.374658 8.854406 9.599426 4.354333 0.000000 4.965520 11.671525 12.129000 12.066318 12.573887 4.921918 5.829503 10.602243 9.875076 7.155716 9.547736 8.195853 9.043851 7.649991 3.444158 4.675463 3.925626 2.175190 3.416461 1.094633 2.172101 8.101485 9.605038 7.095019 5.852770 10.525862 11.539280 5.018882 2.528240 0.000000 2.923324 12.254973 12.538855 12.947553 12.974154 6.163681 6.211900 10.625798 10.417614 7.630097 9.787313 8.365059 9.851064 8.478873 3.938403 5.446361 3.451165 3.449526 2.177451 2.190862 1.093569 7.974786 10.599175 8.182745 5.853757 10.333900 11.633801 4.332953 4.366349 2.516945 0.000000 12.190690 2.363431 1.001930 2.977277 3.049296 8.372839 7.509225 4.572608 3.677570 6.165005 4.492177 5.697529 4.364368 5.605748 9.796074 8.443204 10.119520 10.929899 11.495134 12.212554 12.486556 6.485896 4.231777 6.340563 7.974612 5.454006 4.053841 9.440634 10.870973 13.097811 13.534258 0.000000 C13H11ClN2O4S 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 0 315.6680999999998 AuxInfo=1/0/N:20,18,21,14,13,17,12,15,19,10,11,9,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1,20.1/rA:32ClSOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s7;s8s9;s10s11;s9;s10s13;;s6s7s15;s15;s15;s1s17;s18;s19s20;s12;s13;s14;s7;s8;s8;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6638957 0.0845042 0.0773970 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= 12246 NPrTT= 61897 LenC2= 9568 LenP2D= 29859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1768.33373708274 -1767.47972735420 0.854009728543 -1765.76455324943 1.715174104762 -1768.49051255371 -2.725959304277 -1768.82484605082 -0.334333497106 -1768.98849827906 -0.163652228247 -1769.06597119352 -0.077472914458 -1769.07328959102 -0.007318397500 -1769.07425413395 -0.000964542928 -1769.07459371256 -0.000339578612 -1769.07473360601 -0.000139893444 -1769.07475386205 -0.000020256042 -1769.07477317445 -0.000019312402 -1769.07477778019 -0.000004605738 -1769.07496716849 -0.000189388305 -1769.07496682783 0.000000340666 -1769.07496731148 -0.000000483658 -1769.07496747572 -0.000000164236 -1769.07496761736 -0.000000141641 -1769.07496763063 -0.000000013269 -1769.07496763228 -0.000000001646 -1769.07496763250 -0.000000000223 -1769.07496763252 -0.000000000020 -1769.07496763254 -0.000000000022 -1769.07496763 24 1.762486641196e+03 -7.711541856398e+03 2.406963152283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604632. IVT= 206506 IEndB= 206506 NGot= 939524096 MDV= 462638465 LenX= 462638465 LenY= 462576520 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= 30876 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407929. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.39D-14 1.01D-09 XBig12= 8.03D+02 1.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.39D-14 1.01D-09 XBig12= 3.16D+02 2.95D+00. 96 vectors produced by pass 2 Test12= 1.39D-14 1.01D-09 XBig12= 1.11D+00 1.43D-01. 96 vectors produced by pass 3 Test12= 1.39D-14 1.01D-09 XBig12= 1.31D-03 2.76D-03. 91 vectors produced by pass 4 Test12= 1.39D-14 1.01D-09 XBig12= 2.79D-07 3.75D-05. 21 vectors produced by pass 5 Test12= 1.39D-14 1.01D-09 XBig12= 2.58D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.01D-09 XBig12= 4.48D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 499 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.395 7.184 218.715 6.850 -3.279 104.860 577.800 11.249 557.958 -1.748 -25.018 213.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2414.900S Wed Oct 4 16:24:05 2017 -100.72314 -88.32523 -18.80209 -18.78797 -18.78713 -18.76436 -14.07162 -14.02943 -10.03548 -9.99808 -9.99374 -9.98766 -9.96630 -9.95631 -9.95252 -9.94684 -9.94258 -9.94080 -9.93730 -9.93490 -9.91850 -9.20213 -7.91553 -7.02796 -7.01413 -7.01379 -5.93518 -5.93402 -5.93284 -1.00599 -0.97894 -0.91770 -0.90422 -0.89377 -0.87181 -0.83526 -0.79685 -0.78520 -0.74069 -0.71931 -0.69817 -0.69538 -0.66089 -0.61491 -0.60023 -0.58793 -0.56715 -0.54768 -0.52824 -0.50596 -0.49777 -0.49119 -0.47447 -0.46629 -0.45438 -0.44418 -0.43144 -0.42393 -0.41826 -0.41052 -0.40769 -0.40677 -0.39399 -0.37984 -0.37807 -0.36843 -0.36565 -0.35305 -0.34687 -0.34289 -0.32315 -0.30686 -0.29166 -0.28954 -0.28481 -0.27760 -0.26731 -0.26539 -0.26311 -0.24997 -0.24612 -0.23100 -0.22956 -0.20530 -0.12258 -0.10681 -0.07920 -0.07262 -0.05245 -0.03917 -0.03585 -0.01445 -0.00350 0.00629 0.03126 0.04863 0.05166 0.06765 0.08577 0.08913 0.09910 0.11056 0.12348 0.12635 0.13155 0.14197 0.15362 0.15698 0.16564 0.17512 0.19467 0.20286 0.20709 0.21394 0.23013 0.23543 0.24749 0.25074 0.25494 0.26094 0.27121 0.27434 0.28853 0.30644 0.31028 0.31441 0.31798 0.31916 0.32602 0.33354 0.34327 0.34701 0.34880 0.35431 0.35778 0.36536 0.36699 0.37010 0.38027 0.38601 0.38676 0.39123 0.39709 0.39973 0.41329 0.42917 0.42936 0.43343 0.44946 0.45906 0.46347 0.47351 0.48569 0.48719 0.50756 0.52256 0.53338 0.53823 0.54487 0.56612 0.58558 0.59054 0.59481 0.59721 0.60716 0.61076 0.61644 0.62443 0.63647 0.64646 0.66394 0.67025 0.69584 0.70491 0.71915 0.72580 0.74256 0.76409 0.77084 0.78679 0.79226 0.79876 0.81231 0.82922 0.83793 0.85117 0.86540 0.87105 0.88670 0.89290 0.91119 0.92724 0.92977 0.94235 0.96971 0.97365 0.98322 1.00752 1.02644 1.05412 1.07293 1.08077 1.09408 1.12698 1.14447 1.15316 1.17857 1.22955 1.26205 1.27716 1.30649 1.32649 1.36309 1.39119 1.42262 1.43299 1.46188 1.59823 1.70120 5.01210 5.05097 5.08519 5.85583 5.88734 5.88990 7.31582 8.79616 22.23327 22.28863 22.46788 22.50622 22.52845 22.55869 22.57371 22.62562 22.63152 22.65057 22.68620 22.74383 22.75520 31.47585 31.48705 41.35669 41.40958 41.45190 41.53738 191.55088 217.69911 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.051991 0.985858 -0.561558 -0.495623 -0.534728 -0.245257 -0.488892 -0.700490 -0.348999 0.599236 0.617989 -0.646221 -0.192918 -0.381225 0.277464 0.138658 -0.328891 -0.352768 -0.104125 -0.200686 -0.223316 0.222599 0.276473 0.319666 0.319808 0.313041 0.370090 0.248333 0.280616 0.243475 0.264391 0.379992 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 Cl S O O O O N N C C C C C C C C C C C C C -0.051991 0.985858 -0.181566 -0.495623 -0.534728 -0.245257 -0.169084 -0.017359 -0.348999 0.599236 0.617989 -0.423622 0.083555 -0.061559 0.277464 0.138658 -0.080558 -0.072153 -0.104125 0.042788 0.041075 0.00000 -2.01106721e+00 1.28687760e+00 -3.20144331e-01 3.61394685e+02 7.18417404e+00 2.18714958e+02 6.85019741e+00 -3.27859279e+00 1.04860353e+02 -5.6939 -0.0022 0.0019 0.0022 1.7154 3.2180 15.9684 28.3179 45.4806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8229 28.3008 45.4684 47.4653 68.8449 94.0400 114.3063 146.6530 169.3978 177.0621 188.7951 197.4605 203.3426 238.6114 270.3803 285.3380 298.5396 311.5584 324.6991 333.8247 364.7066 373.8708 412.4708 420.6735 445.2468 454.4078 465.2395 499.7350 514.0347 538.8445 554.3130 621.7832 626.4931 653.1346 669.6255 680.7829 689.0710 711.5436 728.3904 743.1647 775.8517 809.7055 813.4760 834.7523 872.1606 877.4009 884.1695 931.4160 942.7904 961.5741 983.6841 985.7771 990.4981 996.4657 1043.4821 1062.9868 1078.6955 1095.1397 1115.9830 1158.2440 1177.6117 1225.7201 1247.1979 1281.8499 1293.4816 1333.5834 1379.6333 1400.9790 1409.6158 1421.9605 1463.9616 1482.5608 1530.6998 1566.4747 1578.6179 1603.9333 1610.4235 1627.7447 1649.2608 3114.6080 3146.7282 3149.9873 3155.6212 3170.5916 3181.3567 3215.6790 3398.7946 3476.7950 3530.0716 3652.2009 8.4414 6.6828 8.6282 5.9939 7.2565 6.8335 9.7869 6.0889 1.7433 5.7985 5.7489 5.9842 5.9879 4.8926 3.0451 6.8889 5.4129 7.8579 7.4796 9.7100 5.4124 7.8964 6.9437 3.6358 1.2656 3.7318 3.5888 4.0144 5.7742 9.3210 8.0635 5.5996 1.8794 6.7504 2.8622 2.2837 1.2077 5.8946 3.2053 1.9418 6.3964 1.5280 10.9019 1.4130 3.0995 2.3803 2.0479 1.3950 7.4716 4.1001 5.8312 1.3375 6.7505 1.3623 1.1857 2.5013 1.8631 1.5759 1.9894 1.2297 1.0846 2.1733 2.0443 1.5338 1.2991 2.9977 9.1103 7.2469 2.8770 2.8488 2.4963 3.0732 2.8433 6.5591 4.3328 6.0752 5.8112 2.8888 1.5261 1.0912 1.0918 1.0878 1.0914 1.0930 1.0990 1.0949 1.0589 1.0660 1.0760 1.0925 0.0012 0.0032 0.0105 0.0080 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