Gaussian 09 GINC-KIMIK2020 CBGUSER 000256955 EM64L-G09RevD.01 23-Feb-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 226.18759999999986 0 1 AuxInfo=1/0/N:14,16,9,10,13,8,6,11,7,15,12,5,4,2,3,1/CRV:10.3,11.3,13.1,15.1/rA:37SOO1O1NCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s1;s2s3s7;s11;s10;s4s5s11;s13;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s16;s16;s16;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13953.inp" -scrdir="/scratch/" chk=000256955.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 000256955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 7 11 12 35 12 15 15 36 37 7 8 9 17 12 18 10 19 20 21 22 23 14 24 25 13 15 26 16 27 28 29 30 31 32 33 34 1.8207 1.8216 1.3668 1.0005 1.2189 1.217 1.3977 1.0084 1.0143 1.5424 1.5442 1.5292 1.1238 1.499 1.1286 1.5337 1.1083 1.1083 1.0998 1.0962 1.0965 1.5266 1.1086 1.1085 1.5304 1.52 1.1215 1.5271 1.1099 1.1145 1.096 1.0962 1.0963 1.0955 1.0981 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 12 15 15 36 7 7 7 8 8 9 1 1 1 6 6 12 6 6 6 10 10 19 6 6 6 21 21 22 8 8 8 14 14 24 1 1 1 13 13 15 2 2 3 11 11 11 16 16 27 10 10 10 29 29 30 4 4 5 13 13 13 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 11 35 36 37 37 8 9 17 9 17 17 6 12 18 12 18 18 10 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 13 15 26 15 26 26 3 7 7 16 27 28 27 28 28 29 30 31 30 31 31 5 11 11 32 33 34 33 34 34 105.0329 111.9574 119.523 122.5706 116.6185 109.8821 113.1417 106.9916 110.2671 108.2147 108.1623 107.0406 106.1074 109.845 118.5595 107.7712 107.3552 112.8126 109.071 109.8671 109.3092 110.5233 104.9479 111.7754 111.1384 112.5396 107.2098 107.1305 106.7349 111.579 109.8771 110.2951 109.6412 109.5712 105.7082 105.5856 108.2011 109.6382 111.4855 110.1199 111.6041 118.6279 115.5974 125.773 111.1224 110.5007 109.804 109.4919 109.3675 106.4376 111.7433 111.1622 111.6653 107.3998 107.3338 107.2951 119.9196 125.2046 114.855 112.1955 111.4527 110.8038 107.827 107.4056 106.9102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 7 7 7 35 35 36 36 37 37 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 1 1 6 6 18 18 6 6 6 19 19 19 20 20 20 8 8 8 24 24 24 25 25 25 1 1 1 15 15 15 26 26 26 1 1 13 13 26 26 11 11 11 27 27 27 28 28 28 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 12 18 13 15 26 3 7 4 11 4 11 1 12 18 1 12 18 1 12 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 14 24 25 14 24 25 14 24 25 29 30 31 29 30 31 29 30 31 16 27 28 16 27 28 16 27 28 4 5 4 5 4 5 32 33 34 32 33 34 32 33 34 -171.5105 60.9748 -54.7664 -178.7773 61.7513 -60.1765 1.8069 -178.6429 7.1017 -174.4718 173.6953 -7.8781 176.5513 -63.6332 58.446 -59.7276 60.0879 -177.8329 59.2887 179.1042 -58.8167 -67.9219 170.4117 55.8852 166.6952 45.0288 -69.4977 48.5752 -73.0912 172.3823 -59.8004 -179.5388 60.8104 63.7091 -56.0293 -175.6801 -178.1386 62.1229 -57.5279 110.2008 -70.2859 -10.0947 169.4186 -132.3831 47.1303 179.1336 -59.0396 57.1057 -59.3348 62.4921 178.6373 55.6894 177.5163 -66.3384 -60.236 179.7895 60.0007 177.801 57.8265 -61.9623 62.2082 -57.7663 -177.5551 168.983 47.2248 -69.8876 -73.7403 164.5014 47.3891 50.7038 -71.0545 171.8332 83.1264 -95.2045 -32.5554 149.1136 -156.1617 25.5074 -59.4042 61.6323 -179.4454 62.9404 -176.0231 -57.1008 179.2105 -59.753 59.1693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49853 LenC2= 9260 LenP2D= 29233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.95D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00272 0.00347 0.00363 0.00400 0.00407 0.00515 0.00715 0.00764 0.00865 0.01713 0.02123 0.02209 0.03188 0.03286 0.03536 0.03566 0.03734 0.04134 0.04210 0.04647 0.04731 0.04814 0.04839 0.04875 0.05134 0.05192 0.05427 0.05493 0.05495 0.05557 0.05658 0.05677 0.05693 0.06804 0.08162 0.08291 0.08636 0.08724 0.10481 0.12024 0.12157 0.12485 0.14957 0.15798 0.15937 0.15982 0.16000 0.16000 0.16000 0.16005 0.16011 0.16021 0.16054 0.16393 0.16895 0.17851 0.18548 0.18724 0.20635 0.21152 0.21602 0.21918 0.22086 0.22530 0.24235 0.24775 0.26097 0.28042 0.28299 0.29102 0.29396 0.29415 0.29707 0.29877 0.29936 0.30470 0.31143 0.31226 0.31431 0.32159 0.32592 0.32742 0.32763 0.32793 0.32838 0.33484 0.33903 0.34007 0.34063 0.34098 0.34100 0.34114 0.34137 0.34182 0.34470 0.36655 0.45531 0.46163 0.46426 0.47851 0.51393 0.72955 0.90603 0.96257 RFO step: Lambda=-4.70791948D-07. 1 2 3 0.00195652 0.00000296 0.00000000 0.00000218 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.63634 3.64255 2.62531 1.88397 2.39060 2.39408 2.61560 1.92815 1.94475 2.93262 2.94270 2.92360 2.09928 2.86232 2.08224 2.92414 2.09582 2.09508 2.08249 2.08924 2.08786 2.91782 2.09651 2.09524 2.91340 2.91381 2.08707 2.92089 2.09203 2.08774 2.09098 2.08867 2.09051 2.09078 2.08625 2.08778 1.78955 1.90012 2.06343 2.11430 2.10486 1.93831 2.00915 1.81801 1.93508 1.87501 1.87884 1.91393 1.85901 1.83084 2.07945 1.90756 1.85679 2.01327 1.87004 1.90884 1.89459 1.91724 1.85253 1.94253 1.90965 1.94916 1.89493 1.88653 1.87917 1.95993 1.90759 1.92477 1.91085 1.90066 1.85718 1.85001 1.94199 1.85003 1.95180 1.93689 1.92917 2.10216 2.01955 2.16115 1.95157 1.90537 1.88997 1.91713 1.91124 1.88727 1.93819 1.94541 1.93649 1.88134 1.87785 1.88182 2.14498 2.14574 1.99240 1.94697 1.93424 1.92356 1.89465 1.88211 1.88023 -2.86999 1.14096 -0.82328 3.12262 0.99711 -1.10093 0.04144 -3.07353 0.01460 -3.11496 -3.08983 0.06379 -3.13872 -0.99178 1.14642 -0.92177 1.22518 -2.91981 1.13116 -3.00508 -0.86689 -0.97688 -3.08825 1.19416 3.04935 0.93798 -1.06279 1.00076 -1.11060 -3.11138 -1.14579 3.04317 0.96440 1.07280 -1.02142 -3.10019 3.11905 1.02483 -1.05395 1.62668 -1.48728 -0.54709 2.62214 -2.71023 0.45899 -2.99837 -0.87426 1.16159 -0.90039 1.22373 -3.02360 1.11816 -3.04091 -1.00506 -1.03360 -3.13163 1.05407 3.12733 1.02930 -1.06819 1.10332 -0.99471 -3.09219 2.96164 0.83663 -1.21431 -1.20234 2.95584 0.90490 0.96072 -1.16429 3.06796 1.54742 -1.60620 -0.51777 2.61179 -2.68515 0.44441 -1.03119 1.08211 -3.12139 1.08703 -3.08285 -1.00317 -3.12602 -1.01272 1.06697 -0.00006 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00008 0.00000 -0.00003 0.00011 0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00005 0.00002 0.00014 -0.00004 -0.00006 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00012 -0.00013 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00011 -0.00002 -0.00004 -0.00007 -0.00004 -0.00004 0.00005 -0.00004 0.00006 -0.00007 0.00003 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00005 0.00003 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00004 0.00005 -0.00006 0.00005 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-0.00005 0.00003 0.00007 -0.00001 -0.00005 -0.00002 -0.00004 0.00013 -0.00008 -0.00008 0.00001 0.00004 0.00010 -0.00002 -0.00004 -0.00009 0.00113 0.00066 0.00095 -0.00108 -0.00101 -0.00104 -0.00098 0.00127 -0.00103 0.00193 -0.00136 0.00161 0.00159 0.00182 0.00169 0.00161 0.00185 0.00172 0.00157 0.00181 0.00167 0.00202 0.00203 0.00213 0.00197 0.00197 0.00208 0.00215 0.00215 0.00226 -0.00030 -0.00025 -0.00016 -0.00018 -0.00012 -0.00004 -0.00035 -0.00030 -0.00022 -0.00171 0.00062 -0.00201 0.00033 -0.00189 0.00045 0.00112 0.00113 0.00110 0.00113 0.00114 0.00112 0.00094 0.00095 0.00093 0.00037 0.00036 0.00036 0.00039 0.00039 0.00039 0.00042 0.00041 0.00041 0.00019 0.00009 0.00012 0.00005 -0.00005 -0.00002 0.00014 0.00004 0.00006 0.00266 -0.00031 0.00271 -0.00025 0.00265 -0.00032 -0.00021 -0.00020 -0.00022 0.00000 0.00000 -0.00002 -0.00012 -0.00012 -0.00014 3.63602 3.64243 2.62529 1.88394 2.39058 2.39405 2.61571 1.92813 1.94477 2.93290 2.94274 2.92370 2.09928 2.86231 2.08223 2.92420 2.09582 2.09503 2.08242 2.08924 2.08784 2.91786 2.09649 2.09519 2.91344 2.91375 2.08709 2.92096 2.09203 2.08773 2.09097 2.08866 2.09049 2.09075 2.08626 2.08777 1.78964 1.90010 2.06340 2.11436 2.10483 1.93844 2.00916 1.81810 1.93501 1.87494 1.87876 1.91399 1.85892 1.83080 2.07984 1.90740 1.85658 2.01339 1.87002 1.90893 1.89454 1.91721 1.85241 1.94265 1.90966 1.94924 1.89482 1.88653 1.87906 1.96002 1.90753 1.92478 1.91084 1.90062 1.85719 1.85004 1.94187 1.85005 1.95178 1.93691 1.92924 2.10217 2.01977 2.16085 1.95163 1.90552 1.88990 1.91709 1.91118 1.88722 1.93822 1.94549 1.93648 1.88128 1.87783 1.88178 2.14510 2.14566 1.99232 1.94698 1.93428 1.92366 1.89462 1.88206 1.88014 -2.86886 1.14162 -0.82233 3.12153 0.99610 -1.10197 0.04045 -3.07226 0.01357 -3.11303 -3.09119 0.06540 -3.13713 -0.98995 1.14811 -0.92016 1.22703 -2.91810 1.13272 -3.00328 -0.86522 -0.97486 -3.08622 1.19630 3.05131 0.93996 -1.06072 1.00291 -1.10845 -3.10912 -1.14609 3.04293 0.96424 1.07262 -1.02155 -3.10023 3.11869 1.02452 -1.05417 1.62496 -1.48666 -0.54909 2.62247 -2.71212 0.45944 -2.99725 -0.87313 1.16270 -0.89925 1.22488 -3.02249 1.11910 -3.03995 -1.00413 -1.03323 -3.13127 1.05443 3.12772 1.02968 -1.06780 1.10374 -0.99430 -3.09178 2.96183 0.83673 -1.21419 -1.20229 2.95579 0.90488 0.96085 -1.16425 3.06802 1.55008 -1.60651 -0.51506 2.61154 -2.68250 0.44409 -1.03140 1.08191 -3.12161 1.08703 -3.08285 -1.00318 -3.12614 -1.01283 1.06683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000032 0.009542 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.188642e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 16 7 11 12 35 12 15 15 36 37 7 8 9 17 12 18 10 19 20 21 22 23 14 24 25 13 15 26 16 27 28 29 30 31 32 33 34 1.9243 1.9276 1.3893 0.997 1.2651 1.2669 1.3841 1.0203 1.0291 1.5519 1.5572 1.5471 1.1109 1.5147 1.1019 1.5474 1.1091 1.1087 1.102 1.1056 1.1048 1.544 1.1094 1.1088 1.5417 1.5419 1.1044 1.5457 1.1071 1.1048 1.1065 1.1053 1.1062 1.1064 1.104 1.1048 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 12 15 15 36 7 7 7 8 8 9 1 1 1 6 6 12 6 6 6 10 10 19 6 6 6 21 21 22 8 8 8 14 14 24 1 1 1 13 13 15 2 2 3 11 11 11 16 16 27 10 10 10 29 29 30 4 4 5 13 13 13 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 11 35 36 37 37 8 9 17 9 17 17 6 12 18 12 18 18 10 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 13 15 26 15 26 26 3 7 7 16 27 28 27 28 28 29 30 31 30 31 31 5 11 11 32 33 34 33 34 34 102.5335 108.8691 118.2256 121.1403 120.5994 111.057 115.116 104.1645 110.872 107.4303 107.6496 109.6602 106.5135 104.8994 119.1437 109.2952 106.3862 115.3521 107.1454 109.3684 108.5521 109.85 106.142 111.2989 109.4147 111.6788 108.5714 108.09 107.6687 112.2957 109.2969 110.281 109.4836 108.8998 106.4087 105.9976 111.2678 105.9988 111.8297 110.9758 110.5335 120.4448 115.7117 123.8245 111.8165 109.1698 108.2875 109.8436 109.5058 108.1326 111.05 111.464 110.9525 107.7926 107.5928 107.8201 122.8981 122.942 114.1561 111.553 110.8236 110.212 108.5554 107.8368 107.7293 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 7 7 7 35 35 36 36 37 37 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 1 1 6 6 18 18 6 6 6 19 19 19 20 20 20 8 8 8 24 24 24 25 25 25 1 1 1 15 15 15 26 26 26 1 1 13 13 26 26 11 11 11 27 27 27 28 28 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 7 7 7 11 11 11 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 12 18 13 15 26 3 7 4 11 4 11 1 12 18 1 12 18 1 12 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 14 24 25 14 24 25 14 24 25 29 30 31 29 30 31 29 30 31 16 27 28 16 27 28 16 27 28 4 5 4 5 4 5 32 33 34 32 33 34 32 33 -164.4385 65.372 -47.1703 178.9127 57.1304 -63.0787 2.3741 -176.1004 0.8367 -178.4742 -177.0343 3.6548 -179.8354 -56.8245 65.6849 -52.8134 70.1975 -167.293 64.8105 -172.1786 -49.6691 -55.9712 -176.9434 68.4205 174.7147 53.7426 -60.8936 57.3392 -63.633 -178.2691 -65.6489 174.361 55.2562 61.4669 -58.5231 -177.628 178.7082 58.7182 -60.3867 93.2017 -85.2151 -31.3458 150.2373 -155.2849 26.2982 -171.7942 -50.0912 66.5544 -51.5883 70.1147 -173.2397 64.066 -174.2311 -57.5854 -59.221 -179.4294 60.3935 179.1827 58.9743 -61.2028 63.2157 -56.9926 -177.1697 169.6893 47.9354 -69.5746 -68.889 169.3571 51.8471 55.045 -66.7089 175.7811 88.6609 -92.0285 -29.6659 149.6447 -153.8478 25.4628 -59.0829 62.0002 -178.8426 62.2824 -176.6345 -57.4773 -179.1076 -58.0245 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:14,16,9,10,13,8,6,11,7,15,12,5,4,2,3,1/CRV:10.3,11.3,13.1,15.1/rA:37SOO1O1NCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s1;s2s3s7;s11;s10;s4s5s11;s13;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s16;s16;s16;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577782 0.000000 3.201711 2.224956 0.000000 3.370231 6.144434 4.663367 0.000000 3.487724 4.821476 2.971756 2.265256 0.000000 2.709164 2.838648 3.760742 5.170873 4.683308 0.000000 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3.300759 1.551877 0.000000 4.274710 3.293393 4.108620 6.317787 5.255846 1.557210 2.563157 0.000000 3.214644 3.058597 4.595434 6.363096 5.886485 1.547104 2.615340 2.556387 0.000000 4.882408 4.213268 4.235900 6.005213 4.782991 2.623513 3.082197 1.547391 3.968521 0.000000 1.927554 4.397141 3.264843 2.471251 2.457648 4.379572 3.004682 5.547745 5.031211 5.741600 0.000000 2.766584 1.389255 1.265052 5.005861 3.507587 2.644250 1.514677 3.142441 3.337198 3.652821 3.325970 0.000000 2.780344 5.614015 4.692387 2.897829 3.735439 5.564535 4.354816 6.881718 5.965539 7.169828 1.541705 4.720666 0.000000 6.401174 5.232651 5.360316 7.414962 6.060588 3.980023 4.557976 2.567369 5.110657 1.544045 7.227126 4.886472 8.683026 0.000000 2.872133 5.161823 3.613163 1.266892 1.384114 4.653056 3.331535 5.594147 5.674859 5.377170 1.541924 3.860420 2.553879 6.803223 0.000000 4.211026 6.613999 5.324426 3.382100 4.106551 6.902117 5.555485 8.104285 7.392372 8.236208 2.556783 5.673785 1.545669 9.697249 3.140338 0.000000 2.981417 4.017548 4.516252 4.984408 4.737863 1.110891 2.118049 2.166874 2.160970 2.827460 4.490825 3.506320 5.556059 4.206277 4.553291 6.937416 0.000000 2.450979 3.314305 2.574779 3.587934 2.519710 2.180029 1.101875 2.841974 3.536197 2.771558 2.974128 2.109514 4.413016 4.271652 2.762870 5.473591 2.361848 0.000000 5.011036 4.137326 5.196694 7.130382 6.265327 2.161752 3.499701 1.109059 2.707718 2.171744 6.455510 4.173400 7.703927 2.731362 6.513832 9.003373 2.482640 3.810101 0.000000 4.624257 2.682671 3.822965 6.898830 5.566401 2.190697 2.870508 1.108667 2.800671 2.188290 5.816036 2.891270 7.183214 2.850191 6.019063 8.335122 3.087132 3.318575 1.772808 0.000000 3.655324 2.410472 4.373905 6.951067 6.192691 2.201481 2.937786 2.829323 1.102007 4.308297 5.327134 3.130194 6.299973 5.311873 6.108206 7.639032 3.092843 3.958259 3.073940 2.621944 0.000000 4.177587 4.005615 5.596314 7.147092 6.777306 2.180126 3.549608 2.778115 1.105579 4.206984 6.028090 4.343321 6.917658 5.144231 6.567686 8.381166 2.475977 4.335527 2.464550 3.134848 1.792425 0.000000 2.731248 3.507584 4.879209 6.065538 5.921039 2.208409 2.866503 3.529407 1.104848 4.813194 4.642729 3.678856 5.332090 6.073862 5.461080 6.814955 2.520740 3.806525 3.725945 3.826048 1.786402 1.784509 0.000000 4.844866 4.947007 4.799897 5.555574 4.707783 2.801150 3.299455 2.181709 4.217177 1.109423 5.688654 4.223289 7.025009 2.181191 5.148233 8.121072 2.552876 2.793014 2.567430 3.098844 4.798116 4.374157 4.914560 0.000000 4.639559 3.895585 3.402209 5.468820 3.930349 2.940988 2.809352 2.193885 4.364511 1.108751 5.162690 3.103362 6.660440 2.173122 4.723432 7.580412 3.274833 2.303110 3.094867 2.516743 4.586522 4.839042 5.108849 1.776262 0.000000 2.471581 3.928264 2.588009 3.321045 2.556297 4.633995 3.141618 5.644238 5.237704 5.862643 1.104427 2.927708 2.194460 7.266524 2.189046 2.781097 4.982819 3.218051 6.630814 5.705940 5.310192 6.303996 4.961344 6.006378 5.162339 0.000000 2.804789 5.461361 4.941259 3.934809 4.587129 5.642467 4.551408 7.035311 5.754146 7.545689 2.173320 4.816470 1.107057 9.059070 3.496797 2.185492 5.734330 4.862578 7.802929 7.252214 5.996127 6.709016 5.004509 7.483158 7.108816 2.568426 0.000000 3.005236 6.251728 5.414829 2.582649 4.065646 5.678151 4.648874 7.048888 6.108697 7.288939 2.160163 5.316223 1.104783 8.820775 2.711858 2.179450 5.453319 4.611449 7.779861 7.504411 6.615946 6.952884 5.416394 6.980320 6.886301 3.088182 1.790920 0.000000 6.732076 4.957726 5.243633 8.003259 6.422829 4.328283 4.823048 2.827816 5.293606 2.199031 7.536941 4.823523 9.027894 1.106500 7.250729 9.999066 4.797259 4.684586 3.057181 2.663056 5.264067 5.380666 6.317104 3.108580 2.546235 7.420708 9.333833 9.287350 0.000000 6.999019 6.032971 5.790170 7.497601 6.110956 4.812946 5.191685 3.532996 6.070101 2.203330 7.600763 5.515505 9.067654 1.105278 6.969353 9.972931 4.918898 4.695467 3.764139 3.852496 6.316396 6.146272 6.975677 2.533471 2.511570 7.652696 9.555959 9.176669 1.787011 0.000000 6.885580 5.840344 6.250373 8.057661 6.921664 4.249417 5.134248 2.835451 5.194892 2.197605 7.911533 5.622990 9.305761 1.106248 7.532518 10.418454 4.345854 4.946713 2.543653 3.240932 5.474928 4.990374 6.181314 2.540622 3.101087 8.037559 9.631449 9.361015 1.785517 1.787119 0.000000 4.506789 6.337077 4.983203 4.094800 4.231060 7.097028 5.666700 8.208080 7.552135 8.368611 2.823114 5.485887 2.206731 9.776242 3.559619 1.106392 7.297147 5.655981 9.164285 8.294445 7.642780 8.599011 7.045898 8.394882 7.632017 2.593889 2.562350 3.110209 9.960028 10.067102 10.561019 0.000000 4.636167 7.053596 5.496173 2.844068 3.713675 7.137215 5.765261 8.240151 7.827782 8.166792 2.834108 5.959476 2.195709 9.588172 2.830866 1.103998 7.085151 5.468986 9.160070 8.539891 8.144218 8.789874 7.338081 7.974676 7.461517 3.144216 3.106241 2.516644 9.951694 9.744571 10.341855 1.794520 0.000000 4.958294 7.507882 6.368198 4.160226 5.172674 7.744813 6.478065 9.025685 8.111853 9.222396 3.513165 6.649733 2.188530 10.706624 4.125633 1.104805 7.727670 6.452317 9.877855 9.278411 8.380134 9.068454 7.426941 9.063987 8.614689 3.796556 2.510569 2.527785 11.029542 11.002263 11.388063 1.787043 1.783888 0.000000 4.246124 0.996952 2.357666 6.823916 5.231646 3.937000 3.306438 4.119513 4.017416 4.902126 4.827889 1.954429 6.008229 5.781639 5.623881 6.830248 4.990494 4.038763 4.970395 3.366341 3.262729 4.934698 4.427721 5.715397 4.455434 4.153514 5.831177 6.768192 5.358965 6.522064 6.464456 6.395545 7.288959 7.727990 0.000000 4.460593 5.683157 3.721212 2.560128 1.020334 5.235354 4.014560 5.635682 6.572859 4.893116 3.399218 4.299244 4.558431 6.035336 2.071882 4.802885 5.186912 3.065629 6.604927 6.018748 6.936398 7.382136 6.680488 4.709533 4.028532 3.561017 5.486487 4.748141 6.475772 5.903538 6.910637 4.986097 4.216586 5.827411 6.026291 0.000000 3.561415 4.117592 2.007021 3.249885 1.029115 4.440108 2.989301 4.905550 5.587682 4.541811 2.602024 2.777622 4.022829 5.763218 2.109047 4.414738 4.744475 2.397779 5.979430 5.021834 5.720848 6.532543 5.717238 4.707699 3.598202 2.298633 4.698640 4.559518 5.957823 5.896525 6.685711 4.305162 4.208338 5.515612 4.344387 1.780216 0.000000 0.6970884 0.2661314 0.2429840 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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 10153 NPrTT= 49853 LenC2= 9212 LenP2D= 28947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.98D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1108.78378907576 -1108.71717840373 0.066610672039 -1109.09568965559 -0.378511251867 -1108.92073740417 0.174952251422 -1109.22880397204 -0.308066567866 -1109.27551742784 -0.046713455807 -1109.27666603154 -0.001148603695 -1109.27699876184 -0.000332730304 -1109.27705551123 -0.000056749393 -1109.27707296973 -0.000017458491 -1109.27717631161 -0.000103341888 -1109.27717640031 -0.000000088693 -1109.27717654894 -0.000000148632 -1109.27717667410 -0.000000125164 -1109.27717671409 -0.000000039983 -1109.27717671479 -0.000000000700 -1109.27717671483 -0.000000000041 -1109.27717671486 -0.000000000031 -1109.27717671489 -0.000000000027 -1109.27717671 19 1.105604596831e+03 -5.317263492655e+03 1.747147019631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.65310495e-01 -3.19546765e-01 -1.34654991e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 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 1 1 1 1 1 1 0.003860863 -0.028214132 0.027379960 -0.020730757 -0.021077942 -0.007397715 0.044616598 0.031210787 -0.038961917 0.027965694 0.024404192 0.061642268 0.002511647 -0.007945158 -0.006844123 -0.008100186 -0.001666238 0.002072634 -0.016748123 0.025644603 0.002296435 -0.001989102 0.000573753 0.000824911 0.000051549 -0.012346977 0.000660085 0.000483523 0.001595953 0.001202450 0.015353015 0.001197579 -0.018197969 -0.032288752 -0.012701214 0.019038800 0.006470349 -0.004127754 0.009872506 -0.001914346 0.006263637 0.000138343 -0.023910277 -0.002352908 -0.058190972 0.006485591 0.002524617 0.000285351 0.000360596 -0.000776735 -0.008702174 0.004287111 -0.014473048 -0.002206722 0.000623083 0.000477157 0.002308355 0.000792213 0.000941134 0.000934986 -0.000571935 0.001136137 0.000010279 -0.005274150 0.000891785 0.004719442 0.004996164 -0.001726580 0.002725809 0.000023442 -0.000915198 0.000413788 -0.000986562 0.001082991 -0.000867892 -0.000354815 0.003016373 0.011256608 -0.001948965 0.001584187 -0.001700038 -0.002561665 -0.000015202 -0.005367888 0.000309678 -0.001585595 -0.006671021 -0.000922161 0.006453882 0.000774829 -0.004628966 -0.003504333 0.003149828 -0.001372052 -0.002599210 -0.006560316 -0.000025995 0.004765641 0.000345392 0.004165511 -0.002438156 0.002294478 0.003355084 0.003676344 0.004625266 0.000992817 0.010524383 0.007057514 -0.003375716 -0.009498759 -0.004361570 0.061642268 0.013736591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1109.30120381529 -1109.30123215967 -0.000028344380 -1109.30123217257 -0.000000012905 -1109.30123229763 -0.000000125052 -1109.30123233124 -0.000000033611 -1109.30123234408 -0.000000012840 -1109.30123234427 -0.000000000193 -1109.30123234429 -0.000000000018 -1109.30123234430 -0.000000000015 -1109.30123234 9 1.104654112494e+03 -5.261476085698e+03 1.719741670355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74110 1.22725 0.97912 1.00687 1.08115 0.89389 1.78714 1.80090 1.80521 0.21301 0.21110 0.21035 0.54984 0.72397 0.77996 0.32385 0.67868 0.78382 1.13237 0.85934 0.95599 0.88786 1.22076 1.15621 1.06892 0.45424 0.38137 0.27546 1.13250 0.85921 0.96760 0.87189 1.05986 1.12347 1.20132 0.35867 0.36147 0.35875 1.13252 0.85919 0.97374 0.85195 1.06756 1.26229 1.04738 0.36445 0.41793 0.27532 1.15916 0.83124 0.82638 0.74541 1.10482 0.98951 1.03970 0.43710 0.21513 0.28917 1.17436 0.81409 0.72223 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0.28242 0.51076 0.19471 0.51197 0.27857 0.50772 0.24153 0.51055 0.27843 0.51106 0.27037 0.51062 0.27792 0.51064 0.28614 0.50961 0.24419 0.51042 0.26954 0.47062 0.14739 0.48928 0.18546 0.47229 0.15535 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O 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 H H H H H H 0.202784 -0.392515 -0.294732 -0.252322 -0.637616 -0.006526 -0.632612 -0.367484 -0.727776 -0.371927 -0.520586 0.279471 -0.359418 -0.696398 0.260981 -0.691862 0.217682 0.352777 0.189756 0.211115 0.250224 0.207407 0.230268 0.203034 0.201401 0.294533 0.209463 0.250753 0.211017 0.218571 0.211461 0.203221 0.246196 0.220039 0.381992 0.325264 0.372363 0.00000 -1.18648650e+00 -3.28744667e-01 -1.22313490e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0157 -0.8356 -3.1089 4.4111 -105.9046 -105.2599 -107.0598 -6.0588 -6.1161 -1.0847 0.1702 0.8149 -0.9850 -6.0588 -6.1161 -1.0847 -20.1132 26.6085 -23.9395 -12.7759 -24.9193 -13.3791 -32.1370 -25.9758 -18.7089 -18.3598 -4593.1513 -1241.6140 -712.8535 -25.2079 -90.1953 52.6636 -11.7177 -21.3715 66.6945 -1028.6195 -904.5099 -330.9447 -38.1380 -37.6867 16.5983 0 -1109.3012323 3.749E-9 5.263E-5 0.1265116,0.6058344,-0.7323461,-4.5045682,-4.5471556,-0.8064529 C01 [X(C11H21N1O3S1)] -1.1864865 -0.3287447 -1.2231349 @ -0.000021421 0.000053065 -0.000035321 0.000062775 -0.000031917 -0.000051085 0.000090210 -0.000008618 0.000051026 0.000122095 0.000004856 -0.000072392 0.000002677 -0.000011420 -0.000115308 -0.000027955 0.000051585 0.000046325 0.000165586 -0.000055288 -0.000037947 0.000031476 -0.000025471 -0.000001266 0.000008417 -0.000017385 -0.000015614 -0.000009403 0.000013169 -0.000011789 0.000067733 0.000027885 -0.000051273 -0.000182688 0.000116571 -0.000013874 -0.000027324 -0.000032340 -0.000013816 0.000004973 0.000009052 0.000009008 -0.000272572 -0.000093242 0.000250061 0.000003326 -0.000017069 -0.000002298 -0.000026635 -0.000013200 -0.000009790 -0.000004697 -0.000015604 0.000002275 -0.000012919 0.000003229 -0.000001417 -0.000005722 0.000000656 0.000015597 -0.000004857 0.000005876 0.000032087 -0.000005944 -0.000017574 0.000002311 -0.000013107 -0.000012997 -0.000002289 0.000003909 -0.000000942 0.000006686 -0.000017322 0.000000552 0.000008380 0.000009027 -0.000010346 -0.000005930 0.000015504 0.000004008 0.000007169 -0.000002477 -0.000006303 0.000001951 -0.000000979 0.000006009 0.000002711 -0.000004980 0.000001297 0.000001194 -0.000000036 0.000004662 0.000003218 0.000001885 0.000003242 0.000004816 0.000014923 0.000011884 -0.000001053 0.000005581 0.000009561 -0.000004010 -0.000001159 0.000000333 0.000002369 0.000005507 0.000002991 -0.000009033 0.000026590 0.000039233 0.000008320 226.18759999999986 AuxInfo=1/0/N:14,16,9,10,13,8,6,11,7,15,12,5,4,2,3,1/CRV:10.3,11.3,13.1,15.1/rA:37SOO1O1NCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s1;s2s3s7;s11;s10;s4s5s11;s13;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s16;s16;s16;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000256955 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:14,16,9,10,13,8,6,11,7,15,12,5,4,2,3,1/CRV:10.3,11.3,13.1,15.1/rA:37SOO1O1NCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s1;s2s3s7;s11;s10;s4s5s11;s13;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s16;s16;s16;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25068.inp" -scrdir="/scratch/" chk=000256955-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000059 0.023348 0.007692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.920269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.7790736738 210 480 210 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:14,16,9,10,13,8,6,11,7,15,12,5,4,2,3,1/CRV:10.3,11.3,13.1,15.1/rA:37SOO1O1NCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s1;s2s3s7;s11;s10;s4s5s11;s13;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s16;s16;s16;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.511003 0.000000 3.440125 2.304657 0.000000 3.585079 6.290743 4.851232 0.000000 3.586683 4.887071 2.956386 2.329297 0.000000 2.849652 2.959912 3.776662 5.337060 4.672896 0.000000 1.924269 2.459701 2.455169 4.233042 3.300759 1.551877 0.000000 4.274709 3.293393 4.108620 6.317786 5.255846 1.557209 2.563157 0.000000 3.214644 3.058597 4.595433 6.363095 5.886484 1.547104 2.615339 2.556387 0.000000 4.882407 4.213268 4.235899 6.005212 4.782991 2.623512 3.082196 1.547391 3.968521 0.000000 1.927554 4.397141 3.264843 2.471252 2.457649 4.379572 3.004681 5.547745 5.031210 5.741600 0.000000 2.766584 1.389255 1.265052 5.005861 3.507587 2.644250 1.514677 3.142441 3.337197 3.652820 3.325971 0.000000 2.780344 5.614016 4.692387 2.897830 3.735440 5.564535 4.354816 6.881718 5.965539 7.169828 1.541705 4.720666 0.000000 6.401174 5.232651 5.360316 7.414963 6.060588 3.980023 4.557976 2.567369 5.110657 1.544046 7.227126 4.886471 8.683027 0.000000 2.872133 5.161824 3.613163 1.266892 1.384114 4.653056 3.331536 5.594148 5.674859 5.377170 1.541925 3.860421 2.553879 6.803223 0.000000 4.211026 6.614000 5.324426 3.382100 4.106552 6.902117 5.555485 8.104285 7.392372 8.236208 2.556783 5.673786 1.545669 9.697249 3.140338 0.000000 2.981417 4.017549 4.516252 4.984408 4.737863 1.110890 2.118048 2.166873 2.160969 2.827460 4.490825 3.506319 5.556059 4.206277 4.553291 6.937416 0.000000 2.450979 3.314306 2.574779 3.587934 2.519710 2.180028 1.101875 2.841973 3.536197 2.771557 2.974128 2.109514 4.413017 4.271652 2.762871 5.473591 2.361847 0.000000 5.011036 4.137327 5.196694 7.130382 6.265327 2.161752 3.499701 1.109060 2.707719 2.171744 6.455510 4.173401 7.703928 2.731362 6.513832 9.003373 2.482640 3.810101 0.000000 4.624257 2.682672 3.822965 6.898830 5.566402 2.190697 2.870509 1.108667 2.800671 2.188290 5.816037 2.891270 7.183214 2.850190 6.019064 8.335123 3.087132 3.318576 1.772808 0.000000 3.655324 2.410472 4.373905 6.951066 6.192691 2.201481 2.937786 2.829323 1.102007 4.308297 5.327133 3.130194 6.299973 5.311873 6.108206 7.639032 3.092843 3.958259 3.073941 2.621945 0.000000 4.177588 4.005616 5.596315 7.147093 6.777306 2.180127 3.549609 2.778115 1.105580 4.206984 6.028091 4.343322 6.917659 5.144231 6.567687 8.381167 2.475977 4.335528 2.464551 3.134849 1.792425 0.000000 2.731247 3.507584 4.879209 6.065537 5.921038 2.208409 2.866503 3.529407 1.104848 4.813193 4.642728 3.678856 5.332090 6.073861 5.461080 6.814954 2.520739 3.806524 3.725945 3.826048 1.786402 1.784510 0.000000 4.844865 4.947008 4.799896 5.555573 4.707783 2.801150 3.299455 2.181709 4.217177 1.109423 5.688654 4.223289 7.025009 2.181191 5.148233 8.121071 2.552876 2.793014 2.567430 3.098845 4.798116 4.374157 4.914560 0.000000 4.639559 3.895586 3.402208 5.468820 3.930349 2.940987 2.809352 2.193885 4.364511 1.108750 5.162690 3.103362 6.660440 2.173122 4.723433 7.580412 3.274833 2.303111 3.094867 2.516742 4.586521 4.839042 5.108849 1.776262 0.000000 2.471581 3.928264 2.588009 3.321046 2.556298 4.633995 3.141618 5.644238 5.237703 5.862642 1.104428 2.927708 2.194461 7.266524 2.189047 2.781097 4.982818 3.218051 6.630814 5.705940 5.310191 6.303997 4.961343 6.006378 5.162339 0.000000 2.804789 5.461361 4.941260 3.934809 4.587129 5.642467 4.551408 7.035311 5.754145 7.545689 2.173320 4.816470 1.107057 9.059070 3.496797 2.185493 5.734330 4.862577 7.802928 7.252214 5.996126 6.709016 5.004508 7.483158 7.108816 2.568427 0.000000 3.005236 6.251728 5.414831 2.582649 4.065646 5.678151 4.648874 7.048888 6.108697 7.288939 2.160164 5.316224 1.104783 8.820776 2.711858 2.179450 5.453319 4.611449 7.779861 7.504411 6.615946 6.952884 5.416393 6.980320 6.886301 3.088183 1.790920 0.000000 6.732075 4.957727 5.243632 8.003258 6.422829 4.328283 4.823048 2.827816 5.293606 2.199031 7.536941 4.823523 9.027894 1.106500 7.250729 9.999065 4.797258 4.684585 3.057181 2.663055 5.264067 5.380666 6.317104 3.108580 2.546235 7.420708 9.333833 9.287351 0.000000 6.999018 6.032971 5.790169 7.497601 6.110956 4.812945 5.191685 3.532996 6.070100 2.203330 7.600762 5.515505 9.067654 1.105278 6.969353 9.972930 4.918898 4.695467 3.764138 3.852495 6.316396 6.146273 6.975677 2.533472 2.511570 7.652695 9.555958 9.176669 1.787010 0.000000 6.885579 5.840344 6.250372 8.057661 6.921664 4.249417 5.134248 2.835451 5.194892 2.197605 7.911532 5.622990 9.305761 1.106247 7.532518 10.418453 4.345854 4.946713 2.543653 3.240932 5.474928 4.990374 6.181314 2.540622 3.101087 8.037559 9.631449 9.361015 1.785517 1.787119 0.000000 4.506789 6.337078 4.983204 4.094800 4.231060 7.097028 5.666700 8.208080 7.552135 8.368611 2.823114 5.485888 2.206731 9.776243 3.559619 1.106392 7.297147 5.655981 9.164286 8.294446 7.642780 8.599012 7.045898 8.394881 7.632018 2.593890 2.562351 3.110209 9.960028 10.067102 10.561019 0.000000 4.636167 7.053596 5.496173 2.844068 3.713675 7.137215 5.765260 8.240150 7.827781 8.166791 2.834108 5.959476 2.195709 9.588171 2.830865 1.103997 7.085150 5.468985 9.160069 8.539891 8.144217 8.789874 7.338080 7.974675 7.461517 3.144216 3.106241 2.516644 9.951694 9.744570 10.341854 1.794519 0.000000 4.958295 7.507883 6.368199 4.160226 5.172675 7.744813 6.478065 9.025685 8.111853 9.222396 3.513166 6.649734 2.188531 10.706624 4.125633 1.104805 7.727671 6.452318 9.877855 9.278412 8.380134 9.068455 7.426941 9.063987 8.614689 3.796557 2.510570 2.527785 11.029542 11.002263 11.388063 1.787043 1.783887 0.000000 4.246123 0.996951 2.357666 6.823916 5.231646 3.937000 3.306438 4.119512 4.017416 4.902125 4.827889 1.954428 6.008229 5.781639 5.623881 6.830248 4.990493 4.038762 4.970395 3.366341 3.262729 4.934698 4.427720 5.715397 4.455434 4.153513 5.831177 6.768192 5.358965 6.522063 6.464456 6.395545 7.288958 7.727990 0.000000 4.460593 5.683158 3.721212 2.560128 1.020333 5.235354 4.014560 5.635682 6.572858 4.893116 3.399218 4.299244 4.558431 6.035337 2.071882 4.802885 5.186912 3.065630 6.604927 6.018748 6.936398 7.382137 6.680487 4.709532 4.028532 3.561017 5.486487 4.748141 6.475772 5.903538 6.910637 4.986097 4.216586 5.827411 6.026290 0.000000 3.561415 4.117593 2.007021 3.249885 1.029115 4.440108 2.989301 4.905550 5.587682 4.541811 2.602025 2.777622 4.022830 5.763218 2.109047 4.414738 4.744475 2.397779 5.979430 5.021834 5.720848 6.532544 5.717238 4.707698 3.598202 2.298633 4.698640 4.559519 5.957823 5.896525 6.685711 4.305162 4.208338 5.515612 4.344387 1.780216 0.000000 C11H21NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:14,16,9,10,13,8,6,11,7,15,12,5,4,2,3,1/CRV:10.3,11.3,13.1,15.1/rA:37SOO1O1NCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s1;s2s3s7;s11;s10;s4s5s11;s13;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s16;s16;s16;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6970884 0.2661314 0.2429840 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= 10153 NPrTT= 49853 LenC2= 9212 LenP2D= 28947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.98D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1108.81281888493 -1108.23780652567 0.575012359263 -1108.78307190876 -0.545265383091 -1106.35761805487 2.425453853895 -1109.19590764370 -2.838289588836 -1109.17948932548 0.016418318228 -1109.29483804296 -0.115348717488 -1109.30024069401 -0.005402651046 -1109.30086035536 -0.000619661351 -1109.30101329902 -0.000152943662 -1109.30102555227 -0.000012253246 -1109.30102786733 -0.000002315060 -1109.30123034093 -0.000202473598 -1109.30123044048 -0.000000099556 -1109.30123051855 -0.000000078066 -1109.30123064697 -0.000000128421 -1109.30123069023 -0.000000043262 -1109.30123069064 -0.000000000408 -1109.30123069073 -0.000000000094 -1109.30123069077 -0.000000000032 -1109.30123069076 0.000000000007 -1109.30123069 21 1.104654173379e+03 -5.261476228854e+03 1.719741751111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140796. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 2.08D+02 4.08D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 5.19D+01 1.32D+00. 111 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 1.07D-01 3.48D-02. 111 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 4.91D-05 6.92D-04. 57 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 3.22D-09 5.53D-06. 4 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 2.00D-13 7.25D-08. 2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.28D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 507 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.171 -4.808 145.303 6.530 5.405 134.037 281.095 -20.880 251.626 26.373 21.581 264.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2373.200S 2018-02-23T13:49:48.000+01:00 -88.09271 -18.83219 -18.78853 -18.72910 -14.01415 -10.06038 -10.00208 -9.95720 -9.94239 -9.92175 -9.89921 -9.89885 -9.89788 -9.88721 -9.88178 -9.88106 -7.69279 -5.71639 -5.71198 -5.70139 -1.03993 -0.95526 -0.94058 -0.82205 -0.77075 -0.73690 -0.70853 -0.67562 -0.64994 -0.61411 -0.60338 -0.57393 -0.55721 -0.53840 -0.52068 -0.50818 -0.47735 -0.44860 -0.44606 -0.43429 -0.42766 -0.42185 -0.40106 -0.38749 -0.38424 -0.37571 -0.37191 -0.36529 -0.35942 -0.34839 -0.34219 -0.33628 -0.33297 -0.31799 -0.31153 -0.30534 -0.29863 -0.29774 -0.29118 -0.28834 -0.28404 -0.28112 -0.27426 -0.25746 -0.22718 -0.21044 -0.19312 -0.08613 -0.04546 0.01088 0.02298 0.02997 0.07277 0.08263 0.08698 0.09872 0.10360 0.10950 0.11498 0.12254 0.12829 0.13039 0.13461 0.14019 0.14961 0.15163 0.15431 0.16401 0.16826 0.16925 0.17419 0.17524 0.18253 0.18543 0.19701 0.20375 0.20618 0.20898 0.21646 0.22101 0.22549 0.24500 0.24611 0.26007 0.26225 0.27223 0.27386 0.27568 0.29227 0.29379 0.30237 0.31353 0.31886 0.32849 0.33879 0.34726 0.35570 0.35832 0.37430 0.38130 0.38958 0.40578 0.41863 0.42415 0.43139 0.43359 0.44823 0.45743 0.45888 0.46555 0.48151 0.49334 0.50259 0.51378 0.52000 0.52933 0.54875 0.58385 0.59077 0.60287 0.61603 0.62713 0.64256 0.65956 0.68445 0.72746 0.74943 0.76825 0.78997 0.79422 0.83540 0.84513 0.85169 0.86156 0.87446 0.88129 0.91877 0.92269 0.93612 0.96362 0.98465 0.99733 1.01622 1.02062 1.03029 1.05207 1.05734 1.08055 1.08580 1.09549 1.10264 1.10651 1.12019 1.12492 1.14129 1.15718 1.18210 1.19098 1.20718 1.23175 1.24376 1.26711 1.32369 1.34512 1.36924 1.39478 1.47299 1.59339 1.70832 1.73990 5.15727 5.18230 5.34972 7.47276 22.38017 22.42181 22.49839 22.54663 22.57873 22.62524 22.63539 22.64395 22.65923 22.66742 22.68045 31.46537 41.43839 41.53982 41.56695 191.71802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O 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 H H H H H H 0.202811 -0.392526 -0.294739 -0.252329 -0.637632 -0.006534 -0.632659 -0.367484 -0.727745 -0.371927 -0.520635 0.279529 -0.359414 -0.696395 0.261031 -0.691861 0.217681 0.352780 0.189753 0.211106 0.250211 0.207401 0.230263 0.203031 0.201397 0.294548 0.209466 0.250746 0.211014 0.218569 0.211462 0.203216 0.246196 0.220036 0.381987 0.325269 0.372377 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 S O O O N C C C C C C C C C C C 0.202811 -0.010539 -0.294739 -0.252329 0.060013 0.211147 -0.279879 0.033375 -0.039871 0.032501 -0.226086 0.279529 0.100798 -0.055349 0.261031 -0.022413 0.00000 1.21673087e+00 -3.80873056e-01 1.17737578e+00 1.91170984e+02 -4.80772532e+00 1.45303381e+02 6.53005522e+00 5.40457638e+00 1.34037469e+02 -9.6179 -8.6246 -2.1851 -0.0008 0.0007 0.0013 27.3495 41.9089 52.7140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2085 41.8929 52.7105 77.6569 80.3060 86.4782 92.7619 104.5774 137.2862 156.6537 159.3595 175.5923 187.8263 207.6439 209.3402 225.6609 233.2074 234.2720 279.4536 288.9211 323.6164 352.4816 409.8006 451.8649 460.3237 492.2925 555.2471 579.0862 583.3443 624.8481 654.6677 679.0422 735.3261 739.4349 753.0047 761.3249 778.4705 793.3411 843.8554 855.5874 868.0047 903.0795 929.2649 969.3902 1002.0457 1040.9950 1047.9030 1069.5806 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