Gaussian 09 GINC-KIMIK2030 CBGUSER 000270968 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.21499999999986 0 1 AuxInfo=1/0/N:16,19,15,14,17,13,12,10,9,11,18,8,6,7,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1/rA:34SOO1NN2N2N2NC3C3C3CC3CCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s7s10;s2s4;s4s5;s1;s14;s15;s6s7;s2s3s8;s8;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9454.inp" -scrdir="/scratch/" chk=000270968.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 000270968 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 32 16 16 14 14 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 12 12 13 14 14 14 15 15 15 16 16 16 17 19 19 19 11 14 12 18 18 9 12 13 10 13 9 17 11 17 18 19 31 10 11 20 21 22 15 23 24 16 25 26 27 28 29 30 32 33 34 1.7378 1.8227 1.4478 1.4027 1.2162 1.4039 1.4622 1.4425 1.4085 1.3318 1.3685 1.3582 1.3537 1.3793 1.3741 1.477 1.0162 1.4484 1.4101 1.1171 1.1124 1.0906 1.5234 1.1072 1.1072 1.5285 1.1106 1.1105 1.0964 1.0964 1.0964 1.1026 1.1042 1.1041 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 9 9 12 10 9 11 18 18 19 4 4 6 5 5 9 1 1 7 2 2 2 4 4 20 4 4 5 1 1 1 15 15 23 14 14 14 16 16 25 15 15 15 27 27 28 6 6 7 2 2 3 8 8 8 32 32 33 1 2 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 18 12 13 13 13 17 17 19 31 31 6 10 10 9 11 11 7 10 10 4 20 21 20 21 21 5 22 22 15 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 7 30 30 3 8 8 32 33 34 33 34 34 104.2359 116.6279 126.5018 105.9716 127.1894 106.2704 113.6517 118.9883 120.178 120.9151 118.4538 129.9485 105.6901 124.333 109.7615 133.9957 116.2426 120.0629 119.77 120.167 109.332 101.5291 109.6731 111.2636 110.6819 113.9341 112.2795 120.3721 127.3469 105.9664 110.2495 110.2503 112.1641 112.1766 106.0933 110.7203 110.6869 110.694 109.3344 109.3393 105.9433 111.7173 111.0021 111.724 107.3719 107.4112 107.3813 126.6147 117.2113 116.174 122.2686 108.2276 129.4846 110.9345 109.9076 111.0411 109.1223 107.8498 107.9 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 18 18 18 12 12 12 12 13 13 9 9 9 13 13 13 9 9 12 12 13 13 10 10 17 17 9 9 17 17 11 11 19 19 31 31 18 18 18 31 31 31 4 4 6 6 5 5 9 9 1 1 1 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 14 14 14 12 12 12 18 18 9 9 9 9 12 12 12 12 12 12 13 13 13 13 10 10 13 13 9 9 17 17 11 11 17 17 18 18 18 18 19 19 19 19 19 19 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 10 15 23 24 4 20 21 3 8 6 10 6 10 2 20 21 2 20 21 5 22 5 22 9 11 4 22 4 10 7 30 1 10 6 30 2 3 2 3 32 33 34 32 33 34 5 11 5 11 1 7 1 7 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 0.169 -179.7542 179.8773 58.2899 -58.5199 80.1788 -162.1884 -41.349 0.8071 179.3494 6.6308 -175.2761 -179.6765 -1.5834 95.5258 -15.8082 -143.5581 -76.8555 171.8105 44.0607 1.612 -177.973 175.2475 -4.3374 -0.1683 179.6745 -0.883 178.6666 178.3549 0.5782 -0.249 179.7848 -179.6757 0.2473 -0.1566 179.8099 176.3757 -5.2212 4.219 -177.378 -110.6566 128.5751 9.2637 61.691 -59.0773 -178.3887 1.1431 -178.7308 179.3729 -0.501 0.1414 -179.7818 179.9765 0.0533 -179.9973 -58.5838 58.5783 -59.6479 61.7656 178.9277 59.6454 -178.9412 -61.7791 60.1826 179.9952 -60.1759 -62.025 57.7875 177.6164 -177.5976 -57.7851 62.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 8959 LenP2D= 27995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.68D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00229 0.00320 0.00400 0.00613 0.00974 0.01185 0.01192 0.01238 0.01643 0.01691 0.01737 0.01794 0.01892 0.01937 0.02107 0.02173 0.02387 0.03738 0.04287 0.04862 0.04909 0.05091 0.05126 0.05515 0.05555 0.06690 0.07198 0.07497 0.07593 0.07661 0.08089 0.11099 0.11780 0.12024 0.13566 0.14158 0.15302 0.15691 0.15825 0.15989 0.16002 0.16007 0.16012 0.16087 0.16377 0.20139 0.21759 0.22049 0.22176 0.23176 0.23712 0.24243 0.24652 0.24809 0.24997 0.25019 0.25339 0.25918 0.26339 0.27754 0.29890 0.30126 0.30197 0.31153 0.32415 0.32482 0.32554 0.32591 0.32894 0.32937 0.33145 0.33186 0.33293 0.33708 0.33900 0.34083 0.34099 0.34747 0.34858 0.35042 0.36356 0.37893 0.41291 0.42077 0.43597 0.44934 0.45469 0.47122 0.48248 0.49848 0.50984 0.51881 0.53224 0.56556 0.90366 RFO step: Lambda=-1.23734555D-08. 1 2 0.00115202 0.00000045 0.00000027 0.00000007 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 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 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 3.41089 3.59482 2.78917 2.69523 2.37976 2.64867 2.74736 2.67044 2.66508 2.53585 2.56760 2.58051 2.58317 2.59016 2.58477 2.77145 1.92894 2.70051 2.68425 2.07699 2.08243 2.05605 2.90562 2.08166 2.08195 2.92211 2.09213 2.09235 2.08967 2.08792 2.08970 2.06644 2.08823 2.08855 2.08093 1.75227 1.99611 2.19193 1.85365 2.23744 1.82345 1.95318 2.07801 2.13418 2.04627 2.10271 2.23198 1.83999 2.21102 1.93195 2.32962 2.02159 2.10024 2.10366 2.07928 1.96284 1.82176 1.90575 1.89313 1.91241 1.96748 1.97572 2.10987 2.19733 1.89713 1.87332 1.87370 1.96280 1.96118 1.89165 1.93666 1.91674 1.91747 1.91389 1.91266 1.86505 1.94056 1.93302 1.94018 1.88255 1.88230 1.88287 2.22324 2.03461 2.02533 2.15641 1.90189 2.22487 1.93873 1.93941 1.88680 1.90295 1.89764 1.89739 -0.00108 -3.13961 3.11564 0.98844 -1.04207 1.45604 -2.77850 -0.67070 0.02148 -3.12384 0.03343 -3.12807 -3.12677 -0.00508 1.66417 -0.34161 -2.49605 -1.45469 2.82272 0.66827 0.00376 -3.11464 3.12610 0.00771 -0.00273 3.13083 -0.00064 3.11637 3.12657 0.00890 -0.00200 3.13944 -3.13251 0.00606 -0.00531 3.13643 -3.13791 -0.00023 0.01030 -3.13521 -2.08683 2.07457 -0.00617 1.04794 -1.07385 3.12860 0.00499 -3.13013 3.12699 -0.00812 0.00523 -3.13333 3.13847 -0.00010 3.12981 -1.03453 1.01202 -1.08163 1.03721 3.08377 1.05859 -3.10575 -1.05920 1.04642 3.13927 -1.05091 -1.07410 1.01875 3.11175 -3.11616 -1.02331 1.06970 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00009 -0.00001 -0.00004 -0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00006 0.00003 -0.00005 -0.00006 0.00002 0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00007 -0.00009 0.00002 0.00001 -0.00004 0.00003 0.00003 0.00003 0.00018 0.00019 0.00018 0.00014 0.00011 0.00018 -0.00040 -0.00042 -0.00002 -0.00001 -0.00001 0.00000 0.00043 0.00039 0.00044 0.00042 0.00038 0.00043 -0.00003 0.00011 -0.00002 0.00012 -0.00005 -0.00002 0.00005 -0.00010 0.00000 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00003 -0.00046 -0.00048 -0.00018 -0.00021 0.00200 0.00200 0.00201 0.00172 0.00172 0.00173 0.00003 0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00030 0.00030 0.00029 0.00030 0.00030 0.00028 0.00031 0.00031 0.00030 0.00014 0.00015 0.00015 0.00013 0.00013 0.00013 0.00015 0.00015 0.00015 -0.00003 0.00011 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00004 0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00008 0.00011 0.00009 0.00013 -0.00002 -0.00006 -0.00009 0.00002 0.00005 -0.00017 -0.00030 -0.00002 -0.00015 0.00040 0.00043 0.00046 0.00021 0.00024 0.00027 0.00004 0.00002 0.00020 0.00018 -0.00018 -0.00005 0.00008 0.00011 -0.00025 -0.00009 0.00016 -0.00005 0.00007 -0.00004 -0.00010 0.00010 0.00006 0.00009 0.00001 0.00003 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0.00002 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00011 0.00029 0.00028 0.00031 0.00012 0.00005 0.00008 -0.00038 -0.00038 -0.00019 -0.00032 -0.00003 -0.00015 0.00083 0.00082 0.00090 0.00063 0.00062 0.00070 0.00001 0.00014 0.00018 0.00031 -0.00023 -0.00007 0.00013 0.00000 -0.00025 -0.00009 0.00014 0.00000 0.00005 -0.00006 -0.00007 0.00007 -0.00039 -0.00039 -0.00018 -0.00017 0.00146 0.00144 0.00147 0.00124 0.00121 0.00125 0.00024 0.00011 0.00012 -0.00002 -0.00019 -0.00007 -0.00001 0.00010 0.00044 0.00044 0.00041 0.00041 0.00041 0.00039 0.00047 0.00047 0.00045 0.00027 0.00027 0.00026 0.00023 0.00023 0.00023 0.00029 0.00029 0.00029 3.41090 3.59496 2.78909 2.69523 2.37971 2.64865 2.74744 2.67038 2.66504 2.53589 2.56757 2.58050 2.58313 2.59015 2.58478 2.77147 1.92892 2.70054 2.68429 2.07698 2.08244 2.05605 2.90559 2.08166 2.08194 2.92212 2.09213 2.09234 2.08968 2.08793 2.08971 2.06643 2.08825 2.08854 2.08092 1.75227 1.99612 2.19193 1.85367 2.23742 1.82343 1.95319 2.07804 2.13418 2.04634 2.10264 2.23197 1.83998 2.21105 1.93196 2.32966 2.02154 2.10027 2.10362 2.07929 1.96290 1.82180 1.90578 1.89302 1.91239 1.96748 1.97573 2.10990 2.19729 1.89710 1.87330 1.87367 1.96284 1.96122 1.89165 1.93671 1.91677 1.91747 1.91385 1.91266 1.86503 1.94055 1.93302 1.94020 1.88255 1.88230 1.88286 2.22321 2.03461 2.02536 2.15643 1.90186 2.22489 1.93878 1.93937 1.88679 1.90296 1.89763 1.89739 -0.00108 -3.13950 3.11593 0.98871 -1.04175 1.45616 -2.77846 -0.67062 0.02110 -3.12422 0.03324 -3.12838 -3.12679 -0.00523 1.66501 -0.34079 -2.49516 -1.45406 2.82333 0.66897 0.00377 -3.11450 3.12628 0.00801 -0.00296 3.13076 -0.00051 3.11638 3.12632 0.00881 -0.00186 3.13944 -3.13246 0.00600 -0.00537 3.13650 -3.13830 -0.00062 0.01012 -3.13538 -2.08537 2.07600 -0.00471 1.04918 -1.07263 3.12984 0.00523 -3.13002 3.12711 -0.00813 0.00505 -3.13341 3.13846 0.00000 3.13025 -1.03409 1.01244 -1.08122 1.03762 3.08415 1.05906 -3.10529 -1.05876 1.04668 3.13953 -1.05065 -1.07387 1.01898 3.11198 -3.11587 -1.02302 1.06999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003905 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.117143e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 12 12 13 14 14 14 15 15 15 16 16 16 17 19 19 19 11 14 12 18 18 9 12 13 10 13 9 17 11 17 18 19 31 10 11 20 21 22 15 23 24 16 25 26 27 28 29 30 32 33 34 1.805 1.9023 1.476 1.4263 1.2593 1.4016 1.4538 1.4131 1.4103 1.3419 1.3587 1.3655 1.367 1.3707 1.3678 1.4666 1.0207 1.4291 1.4204 1.0991 1.102 1.088 1.5376 1.1016 1.1017 1.5463 1.1071 1.1072 1.1058 1.1049 1.1058 1.0935 1.105 1.1052 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 9 9 12 10 9 11 18 18 19 4 4 6 5 5 9 1 1 7 2 2 2 4 4 20 4 4 5 1 1 1 15 15 23 14 14 14 16 16 25 15 15 15 27 27 28 6 6 7 2 2 3 8 8 8 32 32 33 1 2 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 18 12 13 13 13 17 17 19 31 31 6 10 10 9 11 11 7 10 10 4 20 21 20 21 21 5 22 22 15 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 7 30 30 3 8 8 32 33 34 33 34 34 100.3978 114.3686 125.5883 106.2062 128.1956 104.4757 111.9091 119.0614 122.2797 117.2427 120.4765 127.8829 105.4239 126.6824 110.6926 133.4776 115.8284 120.3352 120.5307 119.1339 112.4622 104.379 109.1917 108.4685 109.5728 112.7285 113.2006 120.8866 125.8977 108.6975 107.3334 107.3553 112.46 112.3671 108.3838 110.9627 109.8213 109.8629 109.6577 109.5874 106.8598 111.1856 110.754 111.1642 107.8621 107.8479 107.8805 127.3822 116.5747 116.0431 123.5533 108.9705 127.4758 111.0811 111.12 108.1058 109.031 108.7268 108.7123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 18 18 18 12 12 12 12 13 13 9 9 9 13 13 13 9 9 12 12 13 13 10 10 17 17 9 9 17 17 11 11 19 19 31 31 18 18 18 31 31 31 4 4 6 6 5 5 9 9 1 1 1 23 23 23 24 24 24 14 14 14 25 25 25 26 26 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 14 14 14 12 12 12 18 18 9 9 9 9 12 12 12 12 12 12 13 13 13 13 10 10 13 13 9 9 17 17 11 11 17 17 18 18 18 18 19 19 19 19 19 19 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 10 15 23 24 4 20 21 3 8 6 10 6 10 2 20 21 2 20 21 5 22 5 22 9 11 4 22 4 10 7 30 1 10 6 30 2 3 2 3 32 33 34 32 33 34 5 11 5 11 1 7 1 7 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 -0.0617 -179.8862 178.513 56.6332 -59.706 83.4249 -159.1966 -38.4285 1.2306 -178.983 1.9153 -179.225 -179.1506 -0.2908 95.3502 -19.5726 -143.0132 -83.3475 161.7298 38.2892 0.2152 -178.4556 179.1123 0.4415 -0.1563 179.3831 -0.0369 178.555 179.1393 0.5099 -0.1148 179.8767 -179.4796 0.3473 -0.3042 179.7043 -179.789 -0.0132 0.5899 -179.6343 -119.5663 118.8639 -0.3538 60.0428 -61.5269 179.2554 0.2857 -179.343 179.1635 -0.4652 0.2997 -179.5269 179.821 -0.0055 179.325 -59.2741 57.9847 -61.9729 59.4279 176.6868 60.6525 -177.9466 -60.6878 59.9552 179.8667 -60.2128 -61.5416 58.3699 178.2903 -178.5428 -58.6313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.21499999999986 AuxInfo=1/0/N:16,19,15,14,17,13,12,10,9,11,18,8,6,7,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1/rA:34SOO1NN2N2N2NC3C3C3CC3CCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s7s10;s2s4;s4s5;s1;s14;s15;s6s7;s2s3s8;s8;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.008827 0.000000 7.399094 2.295284 0.000000 4.993830 2.373998 3.140876 0.000000 3.288761 4.306110 4.207659 2.304627 0.000000 4.584654 3.865454 5.468204 2.512156 3.647069 0.000000 2.685033 5.888056 7.065798 4.112724 3.766303 2.445789 0.000000 8.247916 2.249762 2.343640 4.233535 5.505448 5.847118 7.547704 0.000000 4.046028 3.338615 4.460360 1.403887 2.336976 1.368504 2.733814 5.198936 0.000000 2.727919 4.374889 4.962826 2.273478 1.408513 2.491325 2.395659 5.891534 1.448439 0.000000 1.737801 5.577436 6.341072 3.585307 2.594463 2.846970 1.353703 7.077037 2.427425 1.410053 0.000000 6.428698 1.447838 2.714033 1.462190 3.708486 3.157521 5.253731 3.593623 2.559501 3.700963 4.940072 0.000000 4.568252 3.223111 2.977305 1.442537 1.331793 3.621301 4.526360 4.496006 2.272949 2.192874 3.588951 2.601694 0.000000 1.822702 8.325739 9.015278 6.391298 5.007380 5.320498 2.925349 9.653443 5.213824 4.156207 2.810705 7.748219 6.217902 0.000000 2.677814 9.586745 10.049955 7.626127 5.948499 6.790738 4.433506 10.763562 6.554706 5.353472 4.128063 9.034699 7.242887 1.523426 0.000000 4.087520 10.808731 11.438745 8.895451 7.375802 7.752059 5.311280 12.034788 7.723021 6.645301 5.320409 10.259081 8.640783 2.510976 1.528536 0.000000 3.964156 5.131623 6.651358 3.647782 4.113267 1.358223 1.379286 6.974294 2.282308 2.730765 2.354717 4.486791 4.481855 4.288395 5.804372 6.609914 0.000000 7.448584 1.402689 1.216219 3.072825 4.484435 5.023698 6.782316 1.374092 4.228853 4.944160 6.238256 2.425741 3.330677 8.931109 10.059855 11.373658 6.225424 0.000000 9.040722 3.651078 2.911347 5.385164 6.271686 7.173284 8.678866 1.477005 6.396443 6.876985 8.068290 4.883783 5.325654 10.527938 11.509749 12.829004 8.245008 2.471866 0.000000 6.761381 1.997668 3.746288 2.137913 4.430548 2.799572 5.158152 4.228647 2.720216 4.090242 5.133065 1.117105 3.503757 7.877656 9.258010 10.372182 4.151856 3.266925 5.628701 0.000000 7.044222 2.101931 2.461400 2.127060 4.095194 4.089686 6.093121 3.879188 3.388690 4.356050 5.665039 1.112410 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2.865823 1.366956 7.261997 2.414249 1.420445 0.000000 6.475674 1.475967 2.747288 1.453839 3.703355 3.084196 5.202593 3.620535 2.539667 3.668481 4.912360 0.000000 4.634624 3.332285 3.172463 1.413136 1.341911 3.580530 4.510776 4.667832 2.251015 2.176191 3.583889 2.579023 0.000000 1.902297 8.432996 9.282563 6.422371 5.095305 5.335527 2.921641 9.915397 5.225366 4.220493 2.848866 7.750792 6.289545 0.000000 2.803252 9.802835 10.461336 7.748904 6.152244 6.847837 4.454473 11.167432 6.637250 5.502816 4.224480 9.127345 7.434107 1.537587 0.000000 4.222399 10.940371 11.791847 8.962923 7.553395 7.739182 5.286507 12.362400 7.748771 6.757064 5.389053 10.281916 8.792480 2.540959 1.546313 0.000000 4.032896 5.100333 6.727599 3.616433 4.109348 1.365546 1.370656 7.027159 2.257311 2.724639 2.359551 4.421777 4.445728 4.270407 5.807220 6.546068 0.000000 7.712458 1.426254 1.259317 3.155509 4.691591 5.021745 6.880621 1.367800 4.324695 5.093461 6.394230 2.439228 3.504308 9.155921 10.420575 11.660828 6.258351 0.000000 9.469912 3.679403 2.927135 5.500208 6.593374 7.227357 8.890976 1.466587 6.554903 7.133933 8.353352 4.911115 5.571894 10.932652 12.089460 13.339967 8.357102 2.482816 0.000000 6.732885 2.047487 3.769665 2.081836 4.355494 2.685029 5.043630 4.305107 2.645584 3.990191 5.035924 1.099096 3.417463 7.789001 9.237026 10.274092 4.040117 3.297097 5.687318 0.000000 7.056581 2.112387 2.426088 2.097956 4.047827 4.015366 6.026592 3.863381 3.351206 4.293609 5.611209 1.101977 2.788213 8.447058 9.765202 10.980015 5.324702 2.557625 4.969420 1.832560 0.000000 5.513938 3.458069 2.523640 2.181574 2.167173 4.569464 5.595639 4.401247 3.283116 3.238487 4.625511 2.878236 1.088015 7.252988 8.313207 9.720514 5.511803 3.211366 5.090505 3.880501 2.733683 0.000000 2.465930 8.493077 9.461303 6.420191 5.332004 5.108944 2.728465 10.168710 5.164697 4.329038 2.956086 7.678613 6.434901 1.101565 2.207210 2.836944 3.969290 9.330487 11.274838 7.591402 8.350651 7.436329 0.000000 2.466345 8.239629 9.274889 6.456285 5.350627 5.157905 2.775964 9.643635 5.201256 4.355419 2.985103 7.715514 6.461234 1.101720 2.206178 2.825126 4.022971 9.008290 10.677974 7.710122 8.519377 7.455384 1.786822 0.000000 2.962850 10.096029 10.584981 7.900976 6.176961 7.197122 4.897685 11.509980 6.876512 5.674518 4.505738 9.302068 7.476343 2.178143 1.107108 2.183704 6.243879 10.666367 12.409603 9.447701 9.834023 8.296822 2.547416 3.111756 0.000000 2.951328 9.876389 10.407184 7.920889 6.179774 7.228412 4.922843 11.040993 6.896821 5.685082 4.517808 9.323994 7.486545 2.178762 1.107222 2.182882 6.277290 10.376484 11.861080 9.536582 9.967406 8.300119 3.112540 2.554734 1.778391 0.000000 4.569377 11.078103 12.028718 9.052597 7.802196 7.665422 5.251495 12.657300 7.794322 6.909935 5.523040 10.320497 8.988532 2.805781 2.202226 1.105808 6.425630 11.891726 13.712980 10.215594 11.001684 9.951279 2.653484 3.184508 2.549598 3.109789 0.000000 4.999107 11.905735 12.643451 9.896646 8.348294 8.789528 6.340307 13.262679 8.728684 7.663314 6.336533 11.247786 9.627480 3.505101 2.196059 1.104881 7.622918 12.564285 14.184059 11.286201 11.912216 10.508696 3.847986 3.839963 2.522293 2.522929 1.786920 0.000000 4.561909 10.878439 11.872154 9.070977 7.804523 7.696882 5.277117 12.230984 7.813594 6.919396 5.533985 10.341492 8.997361 2.807516 2.201964 1.105821 6.460576 11.631824 13.216582 10.299776 11.122571 9.954085 3.204368 2.642094 3.110120 2.546643 1.787518 1.787139 0.000000 4.855198 5.746067 7.575522 4.543677 5.202059 2.096792 2.095372 7.684419 3.254070 3.817617 3.326374 5.144506 5.486375 4.717404 6.231844 6.735918 1.093514 7.001871 9.060051 4.578207 6.069812 6.535808 4.292021 4.351294 6.739763 6.779833 6.507938 7.837418 6.552504 0.000000 8.675187 2.340707 3.225353 4.548161 6.101205 5.674192 7.540463 1.020749 5.341583 6.212660 7.298273 3.812372 5.124506 9.887787 11.190279 12.295996 6.795581 2.047203 2.170561 4.277664 4.266177 5.049008 10.121297 9.517693 11.614788 11.086793 12.572459 13.229895 12.084940 7.336387 0.000000 9.426507 4.296573 3.683577 5.942646 6.774977 7.539100 8.987518 2.130226 6.859638 7.304753 8.428977 5.559251 5.918913 10.851664 11.943013 13.174709 8.554673 3.210723 1.105045 6.339490 5.752384 5.505614 11.289650 10.534659 12.321253 11.625217 13.625161 13.983907 12.996261 9.259223 2.569820 0.000000 10.506787 4.293030 3.676834 6.338312 7.603841 7.982171 9.786597 2.130834 7.410945 8.098127 9.322317 5.561867 6.522223 11.935654 13.126927 14.353578 9.155712 3.207304 1.105211 6.232462 5.552089 6.025151 12.241151 11.658468 13.456658 12.920426 14.700781 15.217551 14.209645 9.791666 2.578461 1.799751 0.000000 9.364396 3.933316 2.468259 5.424509 6.324494 7.432982 9.023300 2.089800 6.599925 7.057534 8.349043 4.921831 5.272367 10.949221 12.048966 13.372548 8.579495 2.541662 1.101182 5.823690 4.780162 4.606583 11.292795 10.799808 12.277371 11.814848 13.748574 14.180462 13.335276 9.369410 3.020501 1.793066 1.793038 0.000000 0.9113488 0.1218882 0.1162361 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 8869 LenP2D= 27693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.77D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 209 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1248.94168026972 -1248.88028195826 0.061398311459 -1249.19054141652 -0.310259458261 -1249.19034576945 0.000195647067 -1249.26562444209 -0.075278672633 -1249.27780446331 -0.012180021218 -1249.27875677633 -0.000952313024 -1249.27882719259 -0.000070416262 -1249.27884845258 -0.000021259985 -1249.27893529349 -0.000086840912 -1249.27893490419 0.000000389295 -1249.27893556124 -0.000000657048 -1249.27893562334 -0.000000062095 -1249.27893568471 -0.000000061375 -1249.27893568576 -0.000000001050 -1249.27893568585 -0.000000000089 -1249.27893568589 -0.000000000043 -1249.27893569 17 1.244770553585e+03 -5.940017354470e+03 1.942104463485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04172681e+00 -8.55743839e-01 4.23986834e-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 16 8 8 7 7 7 7 7 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 -0.001197910 0.029566423 0.017780686 -0.005708072 -0.021337604 0.001583275 -0.002905713 0.061947294 0.000814112 0.005950014 0.005251935 0.000461863 0.007626753 0.003777214 0.005544500 -0.012719339 0.003444010 -0.001430747 -0.002119183 -0.016350804 -0.010690401 -0.004697674 0.018738820 0.011067123 0.015404666 0.002663921 0.003089925 -0.026642855 -0.003738027 -0.009527796 -0.010252521 -0.005182273 -0.006018712 0.003492704 -0.003519500 -0.005191353 -0.002632141 -0.012492819 -0.013411264 0.010724559 -0.017178203 -0.007428689 0.006292559 0.005778390 0.005326153 0.005133626 -0.000389652 0.001182161 0.006469782 0.002801029 0.003825635 -0.006649215 -0.057951016 0.004768593 -0.001967813 -0.000757797 -0.000766367 0.005456945 0.013703710 0.002255788 0.005644147 -0.004143090 0.000544389 0.002389886 -0.001247392 -0.000099729 -0.001112206 0.002463331 0.002088176 -0.000768065 0.003182492 0.000872064 -0.001485469 -0.001914003 -0.000505342 -0.001066822 -0.000997472 -0.001975712 0.001220194 -0.000246889 -0.006221116 0.004187616 0.002812391 0.002933342 -0.001317030 -0.005677579 0.002604053 -0.001993330 0.005203071 0.002600790 0.003003476 -0.002052471 -0.004935365 0.000032738 -0.000417391 0.001340055 -0.000589904 -0.000121687 0.001068870 0.002795595 -0.005618361 -0.003548961 0.061947294 0.011303909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.29249729332 -1249.29250665010 -0.000009356779 -1249.29250663363 0.000000016474 -1249.29250667594 -0.000000042310 -1249.29250668240 -0.000000006463 -1249.29250668342 -0.000000001019 -1249.29250668354 -0.000000000123 -1249.29250668349 0.000000000046 -1249.29250668 8 1.244398493783e+03 -5.905509239841e+03 1.925057718780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74107 1.22729 0.97852 1.00689 1.08706 0.85904 1.78984 1.79946 1.80541 0.21185 0.21061 0.20986 0.59403 0.71407 0.78760 0.31773 0.61158 0.77884 1.13241 0.85929 0.95117 0.89216 1.14067 1.16288 1.11157 0.34288 0.36983 0.31449 1.13251 0.85921 0.97039 0.85869 1.17513 1.02339 1.18881 0.43390 0.22995 0.43220 1.15921 0.83098 0.83277 0.68749 0.98345 1.01387 1.09470 0.07705 0.13634 0.33687 1.15986 0.83021 0.89391 0.77530 0.93870 1.01639 0.93808 -0.01448 0.22290 0.28520 1.15976 0.83032 0.88869 0.73504 1.02371 0.96925 0.93583 0.08892 0.11264 0.28227 1.15971 0.83036 0.88087 0.75135 1.12290 0.93284 0.88205 0.23996 0.01151 0.18603 1.15908 0.83130 0.82111 0.68922 1.08831 0.98461 1.05630 0.30637 0.17492 0.25727 1.17428 0.81405 0.76992 0.25239 0.84934 0.88717 0.85631 0.01662 0.03816 0.18921 1.17426 0.81394 0.75740 0.36994 0.91836 0.85324 0.85338 -0.17105 0.12499 0.19387 1.17441 0.81394 0.74848 0.69224 0.90113 0.85647 0.79912 0.10745 0.07417 0.18092 1.17440 0.81422 0.75249 0.64626 0.78455 0.96781 0.82614 0.07074 0.18484 0.10122 1.17446 0.81410 0.78516 0.45256 0.92463 0.83641 0.79147 0.10891 0.13829 0.17840 1.17438 0.81417 0.72598 0.75915 0.79812 0.87652 0.95152 0.09053 0.15817 0.25772 1.17428 0.81430 0.72198 0.61868 0.84322 0.89696 0.91860 0.04818 0.14761 0.16475 1.17426 0.81438 0.72533 0.68472 0.87991 0.89924 0.92092 0.16447 0.18858 0.22114 1.17446 0.81422 0.78247 0.47435 0.83999 0.91717 0.79989 0.20435 0.17308 0.20154 1.17454 0.81440 0.80223 0.12503 0.80005 0.85099 0.81280 0.10265 0.07767 0.09252 1.17424 0.81446 0.73238 0.70024 0.87667 0.94377 0.87077 0.15002 0.19738 0.14649 0.50826 0.22802 0.50734 0.23329 0.50521 0.18612 0.50832 0.21802 0.50869 0.21973 0.51213 0.27151 0.51219 0.27252 0.51021 0.27648 0.51049 0.26683 0.51023 0.27673 0.51517 0.23751 0.48888 0.17460 0.51072 0.25322 0.51083 0.25482 0.50478 0.22382 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 S O O N N N N N 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 0.269229 -0.277328 -0.304191 -0.152715 -0.046070 -0.026415 0.002422 -0.368490 0.152534 0.111682 -0.348347 -0.322656 -0.204405 -0.606270 -0.348557 -0.672959 -0.381519 0.347126 -0.606405 0.263729 0.259371 0.308670 0.273660 0.271581 0.216355 0.215296 0.213311 0.222682 0.213033 0.247321 0.336522 0.236054 0.234351 0.271398 0.00000 -1.02807288e+00 -1.01298086e+00 2.99122200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6131 -2.5747 0.7603 3.7464 -84.4347 -125.5421 -113.0723 5.6484 -7.2209 -5.6443 23.2484 -17.8590 -5.3893 5.6484 -7.2209 -5.6443 -132.2720 4.6950 -2.5011 -36.7293 -42.9018 76.6162 -66.7462 4.3215 -0.8100 13.0134 -9070.0667 -814.4527 -848.8069 349.4435 -334.6828 42.5848 -132.5480 -70.2087 -135.1440 -1910.6120 -1695.9557 -277.8564 -100.6345 -42.6036 13.3308 0 -1249.2925067 7.248E-9 1.325E-5 17.2845801,-13.277759,-4.0068211,4.1994223,-5.3685515,-4.1963911 C01 [X(C11H15N5O2S1)] -1.0280729 -1.0129809 0.2991222 @ -0.000033867 0.000017103 0.000001232 -0.000006291 0.000001463 -0.000005391 -0.000001386 -0.000036741 0.000005826 0.000029570 0.000000847 0.000007998 0.000015594 -0.000020052 0.000011370 -0.000004341 0.000014236 0.000012716 -0.000020822 0.000007676 -0.000002366 0.000004008 -0.000011177 -0.000007091 -0.000000699 -0.000012748 -0.000010609 -0.000026046 0.000041488 -0.000002768 0.000038104 -0.000019925 0.000006649 -0.000018170 0.000002134 0.000003951 -0.000014625 -0.000002181 -0.000014935 0.000039549 -0.000016376 0.000003172 -0.000014604 -0.000010074 -0.000002909 0.000003817 0.000001692 0.000002048 0.000010001 0.000000786 -0.000006680 0.000014829 0.000055791 -0.000021268 -0.000001400 -0.000002166 0.000005996 0.000003812 0.000006943 0.000005039 0.000002640 0.000002162 -0.000002132 0.000002115 -0.000001756 0.000007140 -0.000004383 -0.000002123 0.000000736 -0.000006411 -0.000001378 -0.000001809 0.000002034 -0.000001028 0.000006048 0.000001754 -0.000003653 0.000003843 0.000000975 -0.000001667 -0.000002290 0.000001354 -0.000002451 0.000005978 -0.000001164 -0.000009516 0.000002136 -0.000002698 0.000007610 -0.000003161 -0.000009061 0.000002829 0.000000064 -0.000000138 -0.000003132 -0.000001564 -0.000002849 0.000000160 -0.000002990 -0.000001197 -0.000004775 -0.000003978 266.21499999999986 AuxInfo=1/0/N:16,19,15,14,17,13,12,10,9,11,18,8,6,7,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1/rA:34SOO1NN2N2N2NC3C3C3CC3CCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s7s10;s2s4;s4s5;s1;s14;s15;s6s7;s2s3s8;s8;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000270968 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H15N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.21499999999986 0 1 AuxInfo=1/0/N:16,19,15,14,17,13,12,10,9,11,18,8,6,7,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1/rA:34SOO1NN2N2N2NC3C3C3CC3CCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s7s10;s2s4;s4s5;s1;s14;s15;s6s7;s2s3s8;s8;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26394.inp" -scrdir="/scratch/" chk=000270968-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 000270968 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 32 16 16 14 14 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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 (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| 0.000110 0.000036 0.092501 0.029239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.681871e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.7605493315 228 528 228 74 74 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 34 34 34 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 0 266.21499999999986 AuxInfo=1/0/N:16,19,15,14,17,13,12,10,9,11,18,8,6,7,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1/rA:34SOO1NN2N2N2NC3C3C3CC3CCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s7s10;s2s4;s4s5;s1;s14;s15;s6s7;s2s3s8;s8;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.178321 0.000000 7.680859 2.367603 0.000000 5.051700 2.435539 3.247172 0.000000 3.350164 4.437041 4.427970 2.300387 0.000000 4.670628 3.812286 5.510029 2.479804 3.647628 0.000000 2.760207 5.905893 7.202042 4.090237 3.775968 2.452781 0.000000 8.549066 2.274520 2.356433 4.313534 5.728153 5.859962 7.672676 0.000000 4.102776 3.387921 4.583786 1.401614 2.335685 1.358717 2.710128 5.306692 0.000000 2.807212 4.452283 5.133726 2.252139 1.410300 2.491612 2.403511 6.061489 1.429051 0.000000 1.804967 5.650674 6.523289 3.574167 2.600648 2.865823 1.366957 7.261997 2.414249 1.420444 0.000000 6.475674 1.475967 2.747288 1.453839 3.703354 3.084196 5.202594 3.620535 2.539667 3.668481 4.912360 0.000000 4.634623 3.332284 3.172464 1.413135 1.341911 3.580529 4.510777 4.667832 2.251014 2.176191 3.583888 2.579023 0.000000 1.902297 8.432996 9.282563 6.422371 5.095306 5.335527 2.921641 9.915397 5.225366 4.220493 2.848866 7.750792 6.289544 0.000000 2.803253 9.802835 10.461337 7.748904 6.152244 6.847838 4.454474 11.167432 6.637250 5.502816 4.224481 9.127345 7.434106 1.537588 0.000000 4.222399 10.940370 11.791848 8.962923 7.553396 7.739182 5.286507 12.362401 7.748771 6.757064 5.389053 10.281916 8.792480 2.540959 1.546313 0.000000 4.032896 5.100332 6.727599 3.616432 4.109348 1.365546 1.370656 7.027158 2.257311 2.724639 2.359551 4.421777 4.445727 4.270407 5.807221 6.546068 0.000000 7.712457 1.426255 1.259317 3.155509 4.691591 5.021745 6.880621 1.367801 4.324694 5.093461 6.394230 2.439228 3.504307 9.155921 10.420574 11.660827 6.258350 0.000000 9.469911 3.679403 2.927134 5.500208 6.593374 7.227357 8.890977 1.466587 6.554902 7.133933 8.353351 4.911114 5.571894 10.932651 12.089460 13.339967 8.357102 2.482816 0.000000 6.732885 2.047486 3.769664 2.081835 4.355493 2.685029 5.043630 4.305107 2.645583 3.990191 5.035923 1.099096 3.417462 7.789001 9.237027 10.274092 4.040117 3.297096 5.687317 0.000000 7.056580 2.112387 2.426089 2.097956 4.047826 4.015365 6.026593 3.863382 3.351205 4.293609 5.611208 1.101976 2.788212 8.447057 9.765202 10.980015 5.324702 2.557625 4.969420 1.832560 0.000000 5.513937 3.458069 2.523641 2.181573 2.167172 4.569463 5.595639 4.401248 3.283116 3.238487 4.625510 2.878236 1.088015 7.252987 8.313207 9.720513 5.511802 3.211366 5.090505 3.880500 2.733682 0.000000 2.465931 8.493076 9.461303 6.420191 5.332004 5.108943 2.728464 10.168710 5.164697 4.329037 2.956086 7.678612 6.434901 1.101565 2.207211 2.836945 3.969289 9.330487 11.274837 7.591402 8.350650 7.436328 0.000000 2.466346 8.239629 9.274889 6.456285 5.350628 5.157905 2.775964 9.643636 5.201257 4.355420 2.985104 7.715515 6.461234 1.101719 2.206178 2.825125 4.022971 9.008289 10.677974 7.710123 8.519377 7.455384 1.786823 0.000000 2.962851 10.096029 10.584981 7.900976 6.176961 7.197122 4.897685 11.509980 6.876513 5.674518 4.505738 9.302068 7.476343 2.178143 1.107108 2.183704 6.243879 10.666367 12.409603 9.447702 9.834023 8.296822 2.547416 3.111756 0.000000 2.951329 9.876389 10.407185 7.920889 6.179774 7.228412 4.922843 11.040994 6.896821 5.685081 4.517808 9.323993 7.486545 2.178761 1.107222 2.182882 6.277290 10.376484 11.861080 9.536582 9.967405 8.300118 3.112541 2.554734 1.778391 0.000000 4.569378 11.078102 12.028718 9.052597 7.802196 7.665422 5.251494 12.657300 7.794322 6.909934 5.523040 10.320496 8.988532 2.805781 2.202226 1.105808 6.425630 11.891725 13.712979 10.215593 11.001683 9.951278 2.653484 3.184508 2.549598 3.109789 0.000000 4.999108 11.905735 12.643451 9.896646 8.348295 8.789529 6.340307 13.262680 8.728685 7.663313 6.336533 11.247786 9.627480 3.505101 2.196059 1.104881 7.622918 12.564284 14.184059 11.286202 11.912216 10.508695 3.847986 3.839962 2.522293 2.522929 1.786921 0.000000 4.561909 10.878439 11.872154 9.070977 7.804523 7.696882 5.277116 12.230984 7.813594 6.919396 5.533985 10.341491 8.997360 2.807515 2.201964 1.105821 6.460575 11.631823 13.216582 10.299776 11.122570 9.954084 3.204368 2.642093 3.110120 2.546643 1.787518 1.787139 0.000000 4.855198 5.746067 7.575522 4.543677 5.202060 2.096792 2.095371 7.684419 3.254070 3.817616 3.326373 5.144507 5.486375 4.717403 6.231844 6.735917 1.093514 7.001871 9.060051 4.578207 6.069812 6.535808 4.292020 4.351295 6.739763 6.779832 6.507937 7.837418 6.552504 0.000000 8.675186 2.340707 3.225352 4.548160 6.101205 5.674192 7.540464 1.020748 5.341582 6.212660 7.298272 3.812372 5.124506 9.887786 11.190279 12.295995 6.795580 2.047203 2.170560 4.277664 4.266177 5.049008 10.121297 9.517693 11.614788 11.086793 12.572458 13.229895 12.084939 7.336387 0.000000 9.426507 4.296572 3.683576 5.942645 6.774976 7.539100 8.987518 2.130225 6.859637 7.304753 8.428976 5.559250 5.918912 10.851663 11.943013 13.174709 8.554672 3.210722 1.105045 6.339489 5.752383 5.505614 11.289649 10.534659 12.321252 11.625217 13.625161 13.983907 12.996260 9.259223 2.569819 0.000000 10.506786 4.293030 3.676833 6.338311 7.603841 7.982171 9.786597 2.130834 7.410944 8.098127 9.322316 5.561866 6.522223 11.935653 13.126927 14.353577 9.155711 3.207304 1.105211 6.232462 5.552089 6.025151 12.241151 11.658468 13.456658 12.920425 14.700780 15.217551 14.209644 9.791666 2.578461 1.799751 0.000000 9.364395 3.933316 2.468258 5.424508 6.324493 7.432982 9.023300 2.089799 6.599924 7.057534 8.349042 4.921830 5.272367 10.949220 12.048966 13.372548 8.579494 2.541662 1.101181 5.823689 4.780161 4.606583 11.292794 10.799808 12.277371 11.814848 13.748574 14.180462 13.335275 9.369410 3.020501 1.793065 1.793037 0.000000 C11H15N5O2S 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 0 266.21499999999986 AuxInfo=1/0/N:16,19,15,14,17,13,12,10,9,11,18,8,6,7,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1/rA:34SOO1NN2N2N2NC3C3C3CC3CCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s7s10;s2s4;s4s5;s1;s14;s15;s6s7;s2s3s8;s8;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9113489 0.1218882 0.1162361 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= 11026 NPrTT= 55721 LenC2= 8869 LenP2D= 27693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.77D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 209 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1248.95450307518 -1248.84175834276 0.112744732421 -1249.18123998425 -0.339481641486 -1249.14844216881 0.032797815433 -1249.26363819715 -0.115196028337 -1249.29136867238 -0.027730475231 -1249.29231479627 -0.000946123884 -1249.29246903702 -0.000154240756 -1249.29247939681 -0.000010359791 -1249.29252328721 -0.000043890394 -1249.29252164965 0.000001637559 -1249.29252387368 -0.000002224027 -1249.29252385822 0.000000015459 -1249.29252390647 -0.000000048251 -1249.29252390767 -0.000000001201 -1249.29252390773 -0.000000000064 -1249.29252390775 -0.000000000020 -1249.29252391 17 1.244398484212e+03 -5.905509475110e+03 1.925057917660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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=346789333. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.92D+02 1.52D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.01D+02 2.77D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.27D+00 1.01D-01. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 8.43D-04 2.77D-03. 80 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.84D-07 5.56D-05. 15 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.35D-11 3.15D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.30D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.643 2.439 163.096 -10.163 15.226 121.877 434.213 21.494 349.179 -30.170 64.953 223.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2055.900S Fri Mar 9 10:29:00 2018 -88.09437 -18.81594 -18.76249 -14.07647 -14.04976 -14.01684 -14.00985 -14.00947 -10.06033 -10.01138 -9.98623 -9.98335 -9.97571 -9.97061 -9.94944 -9.94515 -9.92230 -9.90247 -9.88835 -7.69557 -5.71861 -5.71304 -5.70579 -1.02431 -0.96681 -0.94110 -0.90680 -0.87169 -0.84646 -0.81779 -0.74255 -0.71790 -0.69700 -0.67827 -0.65120 -0.61934 -0.59805 -0.58712 -0.56380 -0.53964 -0.52814 -0.51710 -0.50038 -0.48361 -0.45895 -0.44826 -0.42991 -0.42607 -0.42031 -0.41668 -0.40756 -0.40048 -0.39129 -0.38566 -0.37660 -0.37574 -0.36529 -0.36142 -0.34900 -0.32968 -0.32101 -0.31432 -0.30456 -0.29287 -0.28338 -0.27808 -0.26461 -0.25263 -0.24671 -0.24595 -0.23774 -0.23382 -0.20758 -0.19916 -0.07967 -0.05303 -0.02462 -0.02026 0.00255 0.03345 0.03849 0.06255 0.08081 0.08602 0.09292 0.09846 0.10226 0.10384 0.11133 0.12184 0.12638 0.12976 0.13564 0.14696 0.14974 0.15916 0.16010 0.16605 0.16758 0.17408 0.18193 0.18741 0.19309 0.20835 0.21015 0.21423 0.22033 0.22574 0.23206 0.23427 0.24978 0.25971 0.26283 0.26636 0.27327 0.27550 0.27607 0.28002 0.28715 0.29915 0.30184 0.30369 0.31353 0.32127 0.32337 0.32710 0.32913 0.33750 0.34184 0.35109 0.36869 0.37825 0.39169 0.39651 0.40190 0.41713 0.43094 0.44475 0.45141 0.45754 0.46856 0.47785 0.48415 0.50464 0.53016 0.53410 0.54721 0.55899 0.56114 0.57116 0.58287 0.58934 0.59507 0.60013 0.62823 0.64345 0.66636 0.67062 0.68161 0.70168 0.71506 0.73871 0.74692 0.75566 0.79712 0.80610 0.81334 0.82655 0.83756 0.85377 0.86375 0.87373 0.88921 0.89950 0.92067 0.93775 0.95835 0.97083 0.99746 1.00221 1.02233 1.04264 1.04853 1.05019 1.07373 1.08069 1.08573 1.09464 1.09750 1.11577 1.12505 1.15943 1.17315 1.19143 1.21515 1.23545 1.27740 1.33754 1.34897 1.38794 1.42867 1.45627 1.49454 1.64891 1.74238 5.12624 5.15194 5.29359 7.46849 22.33230 22.35568 22.45070 22.48266 22.48897 22.51098 22.52812 22.58532 22.60757 22.64927 22.71662 31.44671 31.45782 31.50976 31.52580 31.54849 41.50131 41.52448 191.72839 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 S O O N N N N N 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 0.269281 -0.277319 -0.304121 -0.152714 -0.046075 -0.026417 0.002480 -0.368472 0.152463 0.111674 -0.348415 -0.322537 -0.204506 -0.606191 -0.348612 -0.672952 -0.381599 0.347073 -0.606428 0.263641 0.259380 0.308772 0.273654 0.271572 0.216361 0.215300 0.213316 0.222684 0.213031 0.247339 0.336510 0.236060 0.234371 0.271395 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 S O O N N N N N C C C C C C C C C C C 0.269281 -0.277319 -0.304121 -0.152714 -0.046075 -0.026417 0.002480 -0.031962 0.152463 0.111674 -0.348415 0.200484 0.104266 -0.060964 0.083049 -0.023921 -0.134260 0.347073 0.135398 0.00000 1.02017357e+00 4.58617487e-01 9.60461994e-01 2.79643181e+02 2.43897674e+00 1.63095876e+02 -1.01626798e+01 1.52261284e+01 1.21876742e+02 -1.8937 -0.0011 0.0010 0.0012 1.4214 7.6135 18.1892 32.0444 39.7456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1433 32.0141 39.7260 56.9408 60.5631 76.6154 78.8382 100.9793 116.9151 136.9816 144.8094 173.7488 189.7253 224.9619 226.2159 242.2625 250.4017 271.1142 335.7952 350.4696 367.1586 427.0350 502.1505 530.5255 553.7652 580.8113 599.7907 624.7889 629.6828 650.3471 661.0937 694.1300 696.9789 743.5454 744.6131 794.4150 815.2578 844.3509 856.0523 858.9771 899.6231 906.7024 920.9662 939.5406 1000.2189 1047.1037 1059.2250 1078.6075 1093.1567 1110.9787 1126.5741 1145.2574 1147.8044 1184.1956 1197.8335 1209.3952 1214.5088 1249.7958 1262.6107 1285.3908 1287.0477 1301.4096 1335.1341 1338.4288 1371.8339 1390.5606 1390.9719 1392.3546 1428.0421 1433.1952 1441.8320 1455.8896 1465.1459 1475.6738 1477.4617 1484.0836 1486.4501 1520.0029 1520.9358 1543.5892 1688.1347 2978.9889 2986.7775 2989.3667 3037.5552 3041.5075 3057.7777 3067.1401 3077.4057 3080.6003 3118.6736 3119.1842 3143.2383 3170.4467 3239.7878 3571.6801 4.5392 4.3723 5.0340 1.7510 4.2521 5.3868 4.0507 1.2046 3.0853 5.5862 6.1477 5.7160 5.8643 2.9666 1.2142 5.0347 3.9148 5.7135 3.5786 3.7057 4.9679 14.4789 5.3623 4.1596 6.4833 6.5298 1.1501 5.2754 6.8154 6.0482 7.1765 6.1527 9.2355 1.1844 4.4629 7.8235 11.2570 3.5166 1.1852 1.5160 2.8556 3.3376 1.4387 7.9487 2.3387 2.8707 1.1789 5.8384 4.1846 2.6222 1.2840 3.0510 2.1266 3.2323 1.9975 2.0329 1.4025 1.2694 2.0691 1.1019 6.1833 5.5334 1.7848 1.4983 3.4174 1.2893 1.2060 1.6800 1.5871 1.1888 1.0864 1.7600 1.3102 1.0514 1.0418 1.0434 1.0818 1.5282 8.5643 8.1903 8.8515 1.0353 1.0352 1.0601 1.1018 1.0574 1.0587 1.1028 1.1013 1.0994 1.0988 1.1082 1.1088 1.0922 1.1000 1.0773 0.0009 0.0026 0.0047 0.0033 0.0092 0.0186 0.0148 0.0072 0.0248 0.0618 0.0760 0.1017 0.1244 0.0885 0.0366 0.1741 0.1446 0.2474 0.2377 0.2682 0.3946 1.5557 0.7966 0.6898 1.1714 1.2978 0.2438 1.2133 1.5921 1.5072 1.8480 1.7466 2.6433 0.3858 1.4579 2.9090 4.4082 1.4771 0.5117 0.6590 1.3616 1.6166 0.7190 4.1341 1.3785 1.8545 0.7793 4.0019 2.9463 1.9069 0.9602 2.3578 1.6507 2.6706 1.6886 1.7519 1.2188 1.1682 1.9435 1.0727 6.0348 5.5217 1.8745 1.5814 3.7892 1.4689 1.3748 1.9189 1.9069 1.4387 1.3307 2.1979 1.6571 1.3490 1.3399 1.3540 1.4083 2.0803 11.6724 11.4977 14.8621 5.4130 5.4412 5.5814 5.9896 5.7633 5.8322 6.1127 6.1452 6.1470 6.2965 6.3527 6.4545 6.4683 6.8026 8.0973 1.0075 0.9407 1.3364 0.6796 3.1100 0.0154 6.8745 1.0129 2.3316 2.3747 0.5029 0.2273 2.9684 3.1099 0.4819 1.1733 4.0162 0.7850 21.3976 21.5753 3.2578 6.3876 1.0485 1.6067 16.1178 23.0782 128.8516 10.1229 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