Gaussian 09 GINC-KIMIK2029 CBGUSER 000214649 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:20,18,19,14,15,11,10,16,8,21,9,12,7,17,5,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:32OOO1N1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;s2s5;s1;s6s7;s1;s5;s7s10;s9;s3s5;s12;s12;s13;s2s16;s14;s15;s18s19;s4s17;s8;s9;s9;s10;s11;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5694.inp" -scrdir="/scratch/" chk=000214649.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 000214649 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 6 7 7 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 7 9 6 17 13 21 6 10 13 8 8 11 22 12 23 24 11 25 26 14 15 16 18 27 19 28 17 29 21 20 30 20 31 32 1.359 1.4722 1.3972 1.394 1.2123 1.1542 1.4068 1.4107 1.4722 1.3918 1.4083 1.4147 1.0887 1.5018 1.1045 1.1045 1.3875 1.0968 1.0851 1.4027 1.4027 1.4861 1.3975 1.0893 1.3975 1.0893 1.3411 1.0929 1.4396 1.3988 1.0893 1.3988 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 10 2 2 5 1 1 8 6 6 7 1 1 1 12 12 23 5 5 11 7 7 10 9 9 14 3 3 5 12 12 18 12 12 19 13 13 17 2 2 16 14 14 20 15 15 20 18 18 19 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 17 10 13 13 5 8 8 8 11 11 7 22 22 12 23 24 23 24 24 11 25 25 10 26 26 14 15 15 5 16 16 18 27 27 19 28 28 17 29 29 16 21 21 20 30 30 20 31 31 19 32 32 118.651 116.8389 117.6642 121.0289 121.3068 122.4051 114.081 123.5139 112.8797 125.3664 121.7538 116.8233 122.1306 121.0461 103.1707 108.2727 108.2718 113.1606 113.1575 110.353 121.0964 118.1788 120.7248 119.1484 121.058 119.7936 120.0027 120.0041 119.9929 124.2538 122.3088 113.4374 119.8655 120.2112 119.9214 119.8653 120.2125 119.9204 121.544 115.7389 122.7171 124.7457 108.7267 126.5277 120.1301 119.8716 119.9979 120.1303 119.8715 119.9978 120.0111 119.9943 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 4 4 21 21 17 17 32 32 -1 -2 180.6868 estimate D2E/DX2|estimate D2E/DX2 180.0006 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 9 9 7 7 7 17 17 6 6 10 10 13 13 6 6 13 13 6 6 10 10 2 2 5 5 1 1 11 11 1 1 8 8 1 1 23 23 24 24 5 5 25 25 9 9 15 15 9 9 14 14 3 3 5 5 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 9 9 9 6 6 17 17 6 6 6 6 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 8 11 12 23 24 5 8 16 21 2 8 2 8 11 25 11 25 3 16 3 16 7 22 7 22 6 22 6 22 10 26 10 26 14 15 14 15 14 15 7 26 7 26 18 27 18 27 19 28 19 28 17 29 17 29 20 30 20 30 20 31 20 31 2 21 2 21 19 32 19 32 18 32 18 32 179.9928 -0.0087 -179.9931 -59.8175 59.8351 0.0009 -179.9989 -0.001 179.9989 -179.9996 0.0002 0.0006 -179.9996 -0.0002 179.9999 179.9996 -0.0003 -179.9995 -0.0019 0.0008 179.9983 -179.9999 0.0005 0.0003 -179.9993 179.9978 -0.0026 -0.0008 179.9989 -179.9977 0.0021 0.0007 -179.9996 -89.837 89.9735 153.3973 -26.7922 26.9262 -153.2633 -0.0002 -179.9999 179.9997 -0.0001 -179.4208 1.0734 0.7687 -178.7371 179.4198 -1.0724 -0.7697 178.7381 179.9995 -0.0008 0.0019 -179.9985 -0.2711 179.9684 179.2361 -0.5243 0.2731 -179.967 -179.2362 0.5237 -0.0005 179.9996 179.9998 0.0 -0.2256 -179.994 179.5345 -0.2338 0.2246 179.993 -179.535 0.2334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9019 LenP2D= 29125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.50D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00737 0.00742 0.01042 0.01296 0.01532 0.01565 0.01678 0.01805 0.01926 0.01956 0.01991 0.02031 0.02053 0.02063 0.02083 0.02092 0.02096 0.02104 0.02106 0.02110 0.02110 0.02114 0.02115 0.02139 0.02233 0.02234 0.02590 0.06536 0.07247 0.07356 0.11222 0.13733 0.14122 0.15986 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16045 0.21290 0.21940 0.22000 0.22080 0.22505 0.23383 0.23522 0.23860 0.24628 0.24988 0.25000 0.25014 0.25065 0.25864 0.30636 0.31579 0.33075 0.33189 0.33303 0.34065 0.34458 0.34678 0.34895 0.34895 0.34896 0.34897 0.34959 0.35112 0.36073 0.36370 0.39330 0.40423 0.41121 0.41659 0.41665 0.42536 0.43783 0.44202 0.45145 0.45330 0.45764 0.45871 0.45887 0.47016 0.48637 0.53656 0.57921 0.82869 1.18451 RFO step: Lambda=-4.08125575D-07. 1 2 0.00053349 0.00000014 0.00000008 0.00000001 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 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 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 2.63104 2.82730 2.67534 2.64787 2.40838 2.25796 2.69216 2.67993 2.79883 2.64851 2.67243 2.70153 2.06390 2.85012 2.09292 2.09293 2.64871 2.06927 2.06527 2.67827 2.67825 2.78743 2.66886 2.07250 2.66890 2.07250 2.59794 2.06476 2.71296 2.67287 2.06987 2.67285 2.06988 2.07046 2.05745 2.05501 2.04839 2.11168 2.12311 2.12102 2.02033 2.14184 2.00802 2.17390 2.10127 2.06847 2.11359 2.10113 1.88074 1.89168 1.89150 1.94540 1.94542 1.90742 2.12085 2.04735 2.11499 2.08556 2.11043 2.08720 2.10134 2.10149 2.08034 2.15652 2.13065 1.99601 2.10271 2.08734 2.09312 2.10267 2.08736 2.09314 2.12314 2.06792 2.09212 2.15950 1.95806 2.16562 2.09415 2.09380 2.09523 2.09418 2.09377 2.09523 2.09231 2.09546 2.09542 3.16143 3.14149 -3.14136 0.00031 3.14147 -1.03420 1.03402 0.00008 -3.14149 -0.00010 3.14146 -3.14159 -0.00003 0.00003 3.14159 0.00001 -3.14154 3.14159 0.00003 3.14157 -0.00011 0.00000 3.14151 3.14154 0.00003 -0.00003 -3.14153 -3.14143 0.00007 0.00009 -3.14159 3.14141 -0.00014 -0.00010 3.14152 -1.56626 1.57099 2.64345 -0.50249 0.50702 -2.63892 0.00005 -3.14158 -3.14158 -0.00002 3.13558 -0.00076 -0.00172 -3.13806 -3.13567 0.00075 0.00164 3.13805 -3.14158 -0.00001 0.00009 -3.14152 0.00163 3.14133 3.13796 -0.00553 -0.00147 -3.14121 -3.13786 0.00557 0.00002 -3.14154 -3.14156 0.00006 -0.00144 3.13877 -3.14113 -0.00092 0.00135 -3.13885 3.14110 0.00089 -0.00002 0.00012 0.00006 -0.00024 -0.00004 -0.00011 0.00010 -0.00004 0.00013 -0.00005 0.00001 0.00008 0.00002 -0.00003 0.00000 0.00000 0.00004 0.00002 0.00001 0.00003 0.00003 0.00007 0.00005 0.00002 0.00006 0.00002 0.00008 0.00000 0.00007 0.00007 0.00003 0.00007 0.00003 0.00002 0.00007 0.00004 0.00001 0.00002 -0.00002 -0.00005 -0.00002 0.00007 -0.00006 0.00004 0.00002 -0.00007 0.00006 0.00002 -0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00002 -0.00006 0.00003 0.00003 0.00004 0.00001 -0.00004 -0.00002 -0.00002 0.00005 0.00000 0.00006 -0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00008 -0.00003 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 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 -0.00001 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 0.00000 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 -0.00001 -0.00001 0.00008 -0.00003 0.00007 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00007 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00006 0.00009 -0.00004 0.00004 -0.00004 0.00000 0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 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 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00031 0.00010 -0.00059 -0.00004 -0.00019 0.00019 -0.00008 0.00036 -0.00007 0.00007 0.00009 0.00003 -0.00007 0.00000 0.00000 0.00007 0.00006 0.00003 0.00005 0.00005 0.00017 0.00010 0.00004 0.00010 0.00004 0.00012 0.00000 0.00022 0.00013 0.00006 0.00013 0.00006 0.00003 0.00021 0.00013 -0.00001 0.00010 -0.00009 -0.00021 -0.00009 0.00030 -0.00018 0.00007 0.00012 -0.00035 0.00031 0.00004 -0.00016 0.00022 0.00021 -0.00020 -0.00020 0.00015 -0.00021 0.00008 0.00013 0.00015 0.00005 -0.00020 -0.00009 -0.00008 0.00017 -0.00007 0.00022 -0.00015 -0.00010 0.00009 0.00001 -0.00010 0.00009 0.00000 -0.00013 0.00001 0.00013 0.00026 -0.00002 -0.00025 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00078 0.00017 0.00004 0.00007 0.00002 -0.00019 0.00023 -0.00003 -0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00016 0.00011 -0.00018 0.00009 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00018 0.00043 0.00013 0.00037 0.00023 0.00047 -0.00001 -0.00003 0.00002 0.00000 0.00011 0.00006 -0.00013 -0.00018 -0.00011 -0.00006 0.00012 0.00017 0.00015 0.00018 -0.00011 -0.00009 0.00007 -0.00003 0.00011 0.00001 -0.00005 0.00004 -0.00010 -0.00001 0.00005 0.00003 0.00002 0.00001 0.00000 -0.00019 0.00011 -0.00009 -0.00001 0.00018 -0.00011 0.00009 -0.00003 0.00030 0.00009 -0.00052 -0.00006 -0.00012 0.00019 -0.00009 0.00036 -0.00009 0.00003 0.00016 0.00004 -0.00009 0.00001 0.00001 0.00006 0.00005 0.00002 0.00006 0.00005 0.00020 0.00010 0.00004 0.00010 0.00004 0.00011 0.00001 0.00018 0.00014 0.00007 0.00013 0.00007 0.00004 0.00031 0.00010 0.00001 0.00011 -0.00012 -0.00018 -0.00010 0.00028 -0.00024 0.00016 0.00008 -0.00031 0.00027 0.00004 -0.00012 0.00024 0.00023 -0.00024 -0.00023 0.00015 -0.00023 0.00011 0.00013 0.00017 0.00007 -0.00024 -0.00009 -0.00008 0.00017 -0.00003 0.00020 -0.00017 -0.00010 0.00009 0.00001 -0.00009 0.00009 0.00000 -0.00011 -0.00004 0.00015 0.00026 -0.00005 -0.00021 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00084 0.00018 0.00004 0.00007 0.00003 -0.00019 0.00025 -0.00003 -0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 -0.00002 0.00004 0.00000 -0.00017 0.00011 -0.00019 0.00009 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00016 0.00042 0.00008 0.00034 0.00023 0.00048 -0.00001 -0.00004 0.00002 0.00000 0.00011 0.00004 -0.00014 -0.00020 -0.00011 -0.00005 0.00014 0.00020 0.00016 0.00018 -0.00012 -0.00009 0.00007 -0.00003 0.00013 0.00003 -0.00006 0.00004 -0.00012 -0.00003 0.00005 0.00004 0.00002 0.00001 0.00001 -0.00018 0.00011 -0.00008 -0.00001 0.00017 -0.00011 0.00008 2.63102 2.82761 2.67544 2.64736 2.40831 2.25784 2.69235 2.67984 2.79919 2.64842 2.67246 2.70169 2.06395 2.85003 2.09293 2.09294 2.64877 2.06932 2.06529 2.67832 2.67830 2.78763 2.66896 2.07255 2.66900 2.07254 2.59805 2.06477 2.71314 2.67301 2.06994 2.67298 2.06994 2.07050 2.05776 2.05510 2.04840 2.11179 2.12299 2.12084 2.02023 2.14212 2.00778 2.17406 2.10135 2.06816 2.11386 2.10117 1.88061 1.89192 1.89173 1.94516 1.94519 1.90756 2.12061 2.04745 2.11512 2.08573 2.11050 2.08696 2.10126 2.10141 2.08051 2.15649 2.13085 1.99585 2.10262 2.08743 2.09313 2.10258 2.08745 2.09315 2.12303 2.06788 2.09228 2.15976 1.95801 2.16542 2.09415 2.09377 2.09526 2.09418 2.09375 2.09525 2.09233 2.09545 2.09540 3.16227 3.14166 -3.14132 0.00038 3.14150 -1.03439 1.03427 0.00004 -3.14152 -0.00007 3.14150 3.14158 -0.00004 -0.00001 3.14155 0.00003 -3.14156 -3.14156 0.00003 3.14140 0.00001 -0.00019 -3.14159 3.14155 0.00004 -0.00001 -3.14152 -3.14141 0.00010 0.00008 3.14159 3.14138 -0.00015 -0.00010 3.14156 -1.56610 1.57141 2.64353 -0.50215 0.50725 -2.63844 0.00004 3.14157 -3.14156 -0.00002 3.13569 -0.00072 -0.00186 -3.13827 -3.13578 0.00070 0.00177 3.13825 -3.14143 0.00018 -0.00003 3.14158 0.00170 3.14130 3.13809 -0.00550 -0.00152 -3.14118 -3.13799 0.00555 0.00007 -3.14151 -3.14154 0.00007 -0.00143 3.13859 -3.14102 -0.00100 0.00134 -3.13868 3.14099 0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000038 0.001897 0.000533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.714583e-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 1 1 2 2 3 4 5 5 5 6 7 7 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 7 9 6 17 13 21 6 10 13 8 8 11 22 12 23 24 11 25 26 14 15 16 18 27 19 28 17 29 21 20 30 20 31 32 1.3923 1.4961 1.4157 1.4012 1.2745 1.1949 1.4246 1.4182 1.4811 1.4015 1.4142 1.4296 1.0922 1.5082 1.1075 1.1075 1.4016 1.095 1.0929 1.4173 1.4173 1.475 1.4123 1.0967 1.4123 1.0967 1.3748 1.0926 1.4356 1.4144 1.0953 1.4144 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 6 6 6 10 2 2 5 1 1 8 6 6 7 1 1 1 12 12 23 5 5 11 7 7 10 9 9 14 3 3 5 12 12 18 12 12 19 13 13 17 2 2 16 14 14 20 15 15 20 18 18 19 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 17 10 13 13 5 8 8 8 11 11 7 22 22 12 23 24 23 24 24 11 25 25 10 26 26 14 15 15 5 16 16 18 27 27 19 28 28 17 29 29 16 21 21 20 30 30 20 31 31 19 32 32 117.8834 117.7432 117.3642 120.9906 121.6452 121.5256 115.7562 122.7181 115.0508 124.5554 120.3938 118.5144 121.0995 120.3861 107.7582 108.3853 108.375 111.463 111.4646 109.2869 121.5156 117.3043 121.1801 119.4939 120.9186 119.5875 120.3982 120.4065 119.1948 123.5596 122.0773 114.3631 120.4765 119.5958 119.9271 120.4743 119.5967 119.9283 121.6471 118.4831 119.8698 123.7304 112.1885 124.0812 119.986 119.9659 120.0481 119.9879 119.9645 120.0476 119.8804 120.0611 120.0585 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A54 4 21 17 32 -1 181.1368 -DE/DX|=|0.0001 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 9 9 7 7 7 17 17 6 6 10 10 13 13 6 6 13 13 6 6 10 10 2 2 5 5 1 1 11 11 1 1 8 8 1 1 23 23 24 24 5 5 25 25 9 9 15 15 9 9 14 14 3 3 5 5 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 9 9 9 6 6 17 17 6 6 6 6 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 8 11 12 23 24 5 8 16 21 2 8 2 8 11 25 11 25 3 16 3 16 7 22 7 22 6 22 6 22 10 26 10 26 14 15 14 15 14 15 7 26 7 26 18 27 18 27 19 28 19 28 17 29 17 29 20 30 20 30 20 31 20 31 2 21 2 21 19 32 19 32 18 32 18 -179.9865 0.0175 179.993 -59.2554 59.2452 0.0044 -179.9938 -0.0058 179.9926 180.0004 -0.0015 0.0016 179.9997 0.0008 -179.9971 -180.0004 0.0017 179.9985 -0.0061 -0.0003 -180.0048 179.9967 0.0016 -0.0015 -179.9966 -179.9909 0.0043 0.0052 180.0004 179.9898 -0.0083 -0.0059 179.996 -89.7401 90.0111 151.4582 -28.7905 29.0499 -151.1989 0.0028 180.0009 -179.9993 -0.0012 179.6557 -0.0436 -0.0985 -179.7978 -179.6604 0.0429 0.0938 179.7971 -179.9995 -0.0003 0.0049 180.0041 0.0934 179.9848 179.7917 -0.3169 -0.084 -179.9783 -179.7863 0.3194 0.0009 -179.9972 -179.9983 0.0036 -0.0822 179.8384 -179.9736 -0.053 0.0776 -179.8431 179.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:20,18,19,14,15,11,10,16,8,21,9,12,7,17,5,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:32OOO1N1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;s2s5;s1;s6s7;s1;s5;s7s10;s9;s3s5;s12;s12;s13;s2s16;s14;s15;s18s19;s4s17;s8;s9;s9;s10;s11;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.645015 0.000000 6.421637 4.127531 0.000000 7.863407 3.321008 5.919925 0.000000 4.159873 2.457245 2.376118 5.358427 0.000000 3.577527 1.397210 3.628457 4.681981 1.406809 0.000000 1.359014 3.627602 5.067403 6.938871 2.805318 2.385259 0.000000 2.306181 2.340160 4.835060 5.598603 2.465466 1.391830 1.408300 0.000000 1.472160 6.005288 7.156117 9.274939 5.103507 4.818456 2.435719 3.678280 0.000000 3.695980 3.714817 2.894703 6.758536 1.410742 2.410851 2.416331 2.831686 4.272802 0.000000 2.464515 4.176557 4.279648 7.448456 2.436660 2.781131 1.414683 2.466093 2.887013 1.387511 0.000000 2.330269 6.934570 8.566959 10.074637 6.411059 5.907754 3.623460 4.612075 1.501795 5.711464 4.338964 0.000000 5.630891 2.915578 1.212293 4.961355 1.472153 2.506285 4.277383 3.804602 6.552806 2.513116 3.787889 7.880200 0.000000 3.156773 7.529403 9.314342 10.568457 7.150951 6.584477 4.415844 5.280774 2.515909 6.507024 5.171257 1.402723 8.604911 0.000000 3.158103 7.531189 9.315077 10.570493 7.151985 6.585959 4.416962 5.282409 2.515925 6.507592 5.171729 1.402722 8.605929 2.429501 0.000000 6.328546 2.423373 2.367294 3.554917 2.473090 2.792896 5.045590 4.180084 7.454423 3.797141 4.906835 8.651346 1.486122 9.318717 9.320073 0.000000 5.903823 1.393979 3.569227 2.593792 2.781045 2.377828 4.761876 3.613044 7.191469 4.189955 5.006763 8.223081 2.468299 8.833470 8.835133 1.341114 0.000000 4.363578 8.602871 10.652174 11.501984 8.439148 7.766699 5.678446 6.416604 3.799041 7.857894 6.521596 2.423450 9.897399 1.397533 2.799907 10.530894 9.948284 0.000000 4.364542 8.604441 10.652820 11.503864 8.440027 7.767960 5.679319 6.417955 3.799050 7.858365 6.521971 2.423446 9.898288 2.799902 1.397533 10.532099 9.949766 2.422872 0.000000 4.857511 9.094738 11.263045 11.944350 9.016157 8.297012 6.215932 6.917153 4.299960 8.453923 7.102160 2.798187 10.485758 2.423252 2.423256 11.089499 10.463677 1.398767 1.398768 0.000000 6.935336 2.303100 4.846420 1.154217 4.208266 3.605247 5.924862 4.636844 8.307977 5.611694 6.344580 9.201290 3.837458 9.743901 9.745795 2.483836 1.439621 10.755208 10.756933 11.229498 0.000000 2.518496 2.565461 5.783954 5.494450 3.455152 2.175861 2.179478 1.088729 3.990331 3.920393 3.453782 4.593811 4.681893 5.149530 5.151566 4.793175 3.955771 6.118599 6.120320 6.552283 4.690509 0.000000 2.099244 6.250904 7.008415 9.533444 5.111791 5.005290 2.714018 4.010290 1.104505 4.155581 2.828063 2.186348 6.506876 3.416124 2.694769 7.502840 7.354397 4.579282 4.071080 4.840290 8.531228 4.453690 0.000000 2.099235 6.251065 7.008577 9.533624 5.111951 5.005446 2.714129 4.010423 1.104509 4.155724 2.828185 2.186314 6.507041 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3.838248 7.982425 6.616372 2.456330 10.112686 2.824921 1.412319 10.815536 10.287614 2.448361 0.000000 5.005861 9.468058 11.480245 12.535711 9.238559 8.581707 6.391650 7.202670 4.346245 8.590360 7.206888 2.838037 10.719595 2.447841 2.447869 11.398713 10.830614 1.414421 1.414409 0.000000 7.099151 2.354526 4.888398 1.194860 4.243317 3.666173 6.030399 4.737560 8.469233 5.656235 6.420089 9.496927 3.833820 10.098875 10.102881 2.482543 1.435639 11.195338 11.199023 11.709097 0.000000 2.576009 2.603147 5.858227 5.678083 3.469446 2.176795 2.180663 1.092171 4.069507 3.927322 3.459400 4.809191 4.705310 5.412729 5.417165 4.838823 4.000122 6.445657 6.449449 6.908262 4.801694 0.000000 2.123754 6.341576 7.060295 9.737993 5.153279 5.063862 2.744028 4.060289 1.107527 4.171560 2.833269 2.173413 6.552769 3.419157 2.696149 7.565690 7.445142 4.596849 4.086932 4.863333 8.666751 4.519035 0.000000 2.123626 6.341235 7.060241 9.737725 5.153119 5.063570 2.743797 4.059937 1.107533 4.171523 2.833231 2.173439 6.552632 2.697049 3.418440 7.565502 7.444874 4.087501 4.596270 4.863288 8.666471 4.518628 1.806529 0.000000 4.667530 4.623685 2.601202 7.491148 2.152881 3.411994 3.449504 3.929821 4.984408 1.095010 2.180104 6.490991 2.712830 7.310379 7.310654 4.161883 4.866014 8.705269 8.705512 9.327005 6.298991 5.021963 4.722211 4.722266 0.000000 2.788696 5.314071 4.993742 8.665064 3.443688 3.899400 2.200842 3.461262 2.592245 2.161408 1.092892 4.088712 4.691823 4.956492 4.956051 5.920183 6.129270 6.331638 6.331292 6.919216 7.501844 4.368609 2.338414 2.338580 2.508208 0.000000 3.357563 7.599487 9.123027 10.785428 7.038330 6.583149 4.444291 5.370376 2.744151 6.332551 5.046271 2.178715 8.454209 1.096721 3.438549 9.233971 8.843522 2.177815 3.921636 3.441314 9.855754 5.365805 3.748201 2.490182 7.004583 4.779682 0.000000 3.362107 7.606495 9.125453 10.793220 7.042165 6.588917 4.448537 5.376757 2.744331 6.334436 5.047833 2.178715 8.457918 3.438557 1.096720 9.239059 8.849956 3.921678 2.177843 3.441340 9.863055 5.373761 2.488448 3.747079 7.005114 4.778894 4.344316 0.000000 7.518020 3.426029 2.675604 3.595392 3.482949 3.918049 6.182133 5.316158 8.602856 4.723061 5.937468 9.910921 2.215126 10.619817 10.622496 1.092622 2.140096 11.897271 11.899714 12.490550 2.734109 5.902997 8.596607 8.596446 4.899794 6.870471 10.288424 10.293352 0.000000 5.313774 9.575274 11.525999 12.594274 9.336831 8.706151 6.601656 7.380780 4.714634 8.704124 7.372244 3.447228 10.782717 2.177080 3.920290 11.454244 10.904223 1.095328 3.441539 2.179871 11.774413 7.110867 5.548778 4.788996 9.418573 7.098189 2.506557 5.017005 12.527762 0.000000 5.316699 9.580951 11.527963 12.601090 9.339783 8.710602 6.604570 7.385517 4.714729 8.705525 7.373333 3.447207 10.785688 3.920251 2.177083 11.458435 10.909551 3.441541 1.095332 2.179858 11.780654 7.116991 4.788120 5.547943 9.418978 7.097644 5.016967 2.506573 12.531898 4.347582 0.000000 6.064180 10.429782 12.561303 13.413997 10.300716 9.598770 7.454578 8.208894 5.441884 9.678973 8.298529 3.933676 11.780972 3.440878 3.440884 12.422227 11.806515 2.180268 2.180230 1.095639 12.631242 7.844990 5.938631 5.938585 10.422210 8.013280 4.346500 4.346496 13.514827 2.511712 2.511651 0.000000 0.7774826 0.1103969 0.1002171 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 57765 LenC2= 8921 LenP2D= 28724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -933.259769151791 -933.252721760424 0.007047391367 -933.218477695751 0.034244064674 -933.268653768274 -0.050176072523 -933.537535002027 -0.268881233754 -933.555092128758 -0.017557126731 -933.572052573799 -0.016960445041 -933.574324001080 -0.002271427281 -933.574530393657 -0.000206392577 -933.574577283845 -0.000046890188 -933.574582226074 -0.000004942229 -933.574515574691 0.000066651382 -933.574513729541 0.000001845150 -933.574516123828 -0.000002394287 -933.574516106438 0.000000017390 -933.574516184777 -0.000000078338 -933.574516188179 -0.000000003402 -933.574516188691 -0.000000000513 -933.574516188749 -0.000000000057 -933.574516188764 -0.000000000016 -933.574516189 20 9.301293070424e+02 -5.014657574521e+03 1.731576376107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56458537e+00 7.04646416e-01 -2.78260059e-03 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011461222 -0.006670889 0.000047168 0.003574721 -0.001419562 0.000005720 0.032623106 0.079846433 -0.000490001 0.046779378 -0.077383732 0.000432807 0.000701538 0.006856334 -0.000042762 -0.007170255 -0.010326606 0.000067208 0.010049011 -0.009602773 0.000045687 0.001183216 0.007371930 -0.000046007 -0.001388377 -0.004833565 0.000024268 0.006865008 0.008112945 -0.000047330 -0.004816986 0.003407736 -0.000016653 0.002489850 0.014725432 -0.000077848 -0.024228870 -0.073892197 0.000455738 0.001962024 0.001900732 -0.004568988 0.001961057 0.001970104 0.004541153 0.011968872 0.028822869 -0.000179100 -0.003423277 -0.035935155 0.000213473 -0.003667032 -0.003874109 -0.009956799 -0.003678615 -0.003739592 0.010001093 -0.008938041 -0.005762950 0.000042069 -0.040205156 0.079105943 -0.000447062 -0.000432881 -0.001268909 0.000006792 -0.002411206 0.002384348 0.000744395 -0.002397666 0.002378772 -0.000767396 0.000948786 -0.001593891 0.000010110 -0.003951848 0.003797744 -0.000022417 0.002115403 0.002232310 -0.003773390 0.002120209 0.002284237 0.003742305 0.000443843 -0.004196840 0.000024301 -0.001929030 -0.001259881 -0.003607703 -0.001930016 -0.001210374 0.003623444 -0.003755544 -0.002226839 0.000015727 0.079846433 0.018669827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.590078298233 -933.590099894992 -0.000021596758 -933.590093701936 0.000006193055 -933.590100465731 -0.000006763794 -933.590100721805 -0.000000256074 -933.590100731308 -0.000000009504 -933.590100733999 -0.000000002690 -933.590100734395 -0.000000000397 -933.590100734472 -0.000000000076 -933.590100734442 0.000000000030 -933.590100734 10 9.290389603295e+02 -4.969872251860e+03 1.709821737274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.863661 -18.818149 -18.754511 -14.050229 -10.039912 -10.009149 -10.001746 -10.000947 -9.980447 -9.979564 -9.949813 -9.943073 -9.938945 -9.937250 -9.935145 -9.934241 -9.924991 -9.924965 -9.924248 -9.923324 -9.923272 -1.048315 -0.993735 -0.947918 -0.866995 -0.816040 -0.796520 -0.774517 -0.738427 -0.721887 -0.706184 -0.692219 -0.653122 -0.649553 -0.604392 -0.578665 -0.565043 -0.547945 -0.540026 -0.523560 -0.499242 -0.483375 -0.480651 -0.455883 -0.450600 -0.440027 -0.429201 -0.423393 -0.410524 -0.401664 -0.395287 -0.390266 -0.385531 -0.372361 -0.370925 -0.363284 -0.359574 -0.341050 -0.340971 -0.337113 -0.331369 -0.328751 -0.325206 -0.317238 -0.304326 -0.300281 -0.268408 -0.243721 -0.243709 -0.237347 -0.224664 -0.213190 -0.127605 -0.079189 -0.065743 -0.062012 -0.059007 -0.054489 -0.002819 0.034042 0.042472 0.057958 0.068494 0.068941 0.073861 0.088024 0.096579 0.101441 0.113521 0.116807 0.123791 0.132932 0.134010 0.134399 0.141507 0.144748 0.157970 0.170344 0.174507 0.185248 0.195735 0.202991 0.207134 0.213179 0.225754 0.229483 0.241322 0.247724 0.249251 0.250537 0.258354 0.270805 0.274397 0.277841 0.280007 0.285800 0.299459 0.299740 0.303933 0.313692 0.318424 0.323083 0.331554 0.333412 0.337986 0.339673 0.341840 0.349484 0.352270 0.356542 0.361368 0.370568 0.372888 0.382978 0.386704 0.391778 0.398842 0.403559 0.404583 0.411757 0.419699 0.423183 0.429633 0.433738 0.444613 0.448790 0.461492 0.465479 0.481427 0.484815 0.499969 0.505925 0.515026 0.535310 0.578060 0.588660 0.593426 0.594537 0.595137 0.605799 0.607723 0.614075 0.624393 0.636026 0.647095 0.700888 0.707268 0.713770 0.720403 0.753257 0.762440 0.779246 0.798151 0.798535 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0.00232 -0.07104 -0.00358 0.01388 0.06109 -0.00034 -0.00480 -0.01626 0.02908 -0.02233 -0.00034 0.00180 0.00398 0.00047 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85927 0.95045 0.90719 0.96261 1.15893 1.29378 0.16656 0.35584 0.45926 1.13234 0.85930 0.95223 0.90466 0.99147 1.18447 1.25688 0.17294 0.35050 0.44839 1.13255 0.85914 0.97642 0.86772 1.30503 1.07241 0.98170 0.43296 0.24753 0.36113 1.16051 0.82954 0.96092 0.77495 0.89757 0.96748 0.81696 0.18620 0.16723 0.21826 1.17427 0.81386 0.74778 0.45780 0.92146 0.89552 0.82253 -0.06687 -0.21012 0.25191 1.17444 0.81375 0.77287 0.34866 0.87017 0.84005 0.82410 -0.06258 -0.01591 0.20476 1.17448 0.81400 0.77996 0.31526 0.79052 0.94448 0.78957 -0.07578 -0.10440 0.19299 1.17425 0.81408 0.74307 0.57633 0.89609 0.95036 0.81242 0.12081 0.18998 0.23575 1.17440 0.81405 0.74271 0.71900 0.79065 0.82715 0.97847 0.07309 0.12176 0.22827 1.17439 0.81395 0.75235 0.59498 0.91712 0.96107 0.72953 0.06431 0.15052 0.20743 1.17430 0.81410 0.74513 0.55457 0.93802 0.90474 0.79801 0.06788 0.08149 0.27604 1.17436 0.81394 0.75457 0.39540 0.86576 0.80689 0.92136 -0.08269 0.09899 -0.22838 1.17452 0.81390 0.78453 0.29699 0.91847 0.87126 0.72094 0.03609 0.05335 0.18122 1.17441 0.81404 0.75510 0.55140 0.88240 0.79330 0.92928 0.11648 0.20868 0.16068 1.17441 0.81404 0.75510 0.55140 0.88240 0.79355 0.92901 0.11645 0.21021 0.15970 1.17437 0.81396 0.75387 0.57276 0.96057 0.89445 0.76481 0.21980 0.00342 0.24195 1.17439 0.81404 0.77217 0.29733 0.75433 0.94564 0.85299 -0.10701 -0.02194 0.20157 1.17442 0.81415 0.75643 0.51921 0.87777 0.79132 0.93442 0.07276 0.19016 0.09455 1.17442 0.81414 0.75643 0.51923 0.87780 0.79112 0.93460 0.07302 0.18881 0.09563 1.17444 0.81416 0.75766 0.53266 0.89479 0.79227 0.91037 0.16708 0.21697 -0.03301 1.17454 0.81369 0.78406 0.31399 0.85237 0.89351 0.79747 0.20390 0.17572 0.19838 0.50489 0.20116 0.51359 0.26513 0.51358 0.26514 0.50815 0.21158 0.51542 0.22265 0.51539 0.24962 0.51540 0.24966 0.50414 0.21255 0.51543 0.25257 0.51543 0.25257 0.51529 0.25052 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.246272 -0.253184 -0.236573 0.020383 0.191853 0.229692 0.378916 -0.513138 -0.469540 -0.365650 -0.354291 0.479797 0.148744 -0.385758 -0.386278 -0.399951 0.316502 -0.225201 -0.225183 -0.227381 -0.207647 0.293951 0.221273 0.221282 0.280270 0.261939 0.234985 0.234943 0.283315 0.232002 0.232001 0.234198 0.00000 -2.76216847e+00 5.15001988e-01 -1.55692654e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0207 1.3090 -0.0040 7.1417 -127.0527 -135.7463 -114.8966 3.4351 -0.0237 0.1364 -1.1541 -9.8478 11.0019 3.4351 -0.0237 0.1364 -220.6656 13.0923 0.0768 -102.8956 -9.7752 0.2468 -21.8945 -6.7763 -0.1414 0.3491 -11746.4521 -1703.8149 -352.4852 716.2485 -1.2889 -5.4993 3.8492 3.3479 3.2935 -2838.3785 -1873.0393 -323.1258 5.4294 1.6732 -4.9957 0 -933.5901007 5.981E-9 6.94E-5 -0.8580611,-7.3215726,8.1796338,2.5538875,-0.0176509,0.1013948 C01 [X(C17H11N1O3)] -2.7621685 0.515002 -0.0015569 @ 0.000103716 -0.000084502 0.000000237 0.000297813 0.000009282 -0.000000637 -0.000036843 -0.000024809 -0.000002626 -0.000042440 0.000109522 -0.000002815 -0.000103583 0.000006718 -0.000001992 -0.000196776 0.000017498 -0.000000514 -0.000020768 -0.000015963 -0.000002669 0.000056652 -0.000110004 0.000000957 -0.000040606 0.000066372 -0.000001217 0.000069304 0.000058659 -0.000000803 0.000009819 -0.000023362 0.000001126 0.000002154 -0.000012592 0.000003043 0.000138406 0.000176357 0.000010028 0.000058072 0.000034492 -0.000041178 0.000057886 0.000040696 0.000036984 0.000109723 -0.000042953 -0.000003040 -0.000366288 -0.000017914 -0.000000956 -0.000008425 -0.000010347 -0.000030470 -0.000011823 -0.000011918 0.000028538 -0.000036918 -0.000030822 0.000001159 0.000073401 -0.000172664 0.000003875 -0.000022856 -0.000013071 -0.000000235 -0.000036663 -0.000004625 0.000011970 -0.000037349 -0.000001109 -0.000009597 0.000006299 0.000019362 0.000001300 0.000008100 0.000025745 0.000001411 0.000001041 0.000005355 -0.000019917 0.000000735 0.000004166 0.000019768 0.000001575 0.000018253 0.000000426 -0.000007739 -0.000005180 -0.000026172 -0.000007978 -0.000005890 0.000024930 -0.000017640 -0.000004751 -0.000000912 266.18679999999983 AuxInfo=1/0/N:20,18,19,14,15,11,10,16,8,21,9,12,7,17,5,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:32OOO1N1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;s2s5;s1;s6s7;s1;s5;s7s10;s9;s3s5;s12;s12;s13;s2s16;s14;s15;s18s19;s4s17;s8;s9;s9;s10;s11;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000214649 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:20,18,19,14,15,11,10,16,8,21,9,12,7,17,5,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:32OOO1N1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;s2s5;s1;s6s7;s1;s5;s7s10;s9;s3s5;s12;s12;s13;s2s16;s14;s15;s18s19;s4s17;s8;s9;s9;s10;s11;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5347.inp" -scrdir="/scratch/" chk=000214649-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 000214649 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000396 0.000072 0.005724 0.001916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.935974e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.4214544648 232 548 232 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:20,18,19,14,15,11,10,16,8,21,9,12,7,17,5,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:32OOO1N1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;s2s5;s1;s6s7;s1;s5;s7s10;s9;s3s5;s12;s12;s13;s2s16;s14;s15;s18s19;s4s17;s8;s9;s9;s10;s11;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.752023 0.000000 6.535619 4.202381 0.000000 8.096152 3.424530 5.978322 0.000000 4.236593 2.478516 2.429970 5.436993 0.000000 3.654859 1.415730 3.706047 4.795580 1.424628 0.000000 1.392289 3.685768 5.151932 7.105929 2.846999 2.420037 0.000000 2.367655 2.386005 4.906205 5.763675 2.480379 1.401533 1.414187 0.000000 1.496145 6.114970 7.235403 9.507818 5.165206 4.894181 2.474935 3.744211 0.000000 3.750395 3.743843 2.933251 6.848300 1.418157 2.428583 2.445676 2.835151 4.307422 0.000000 2.498022 4.221203 4.333612 7.578197 2.460457 2.806537 1.429589 2.467666 2.906485 1.401634 0.000000 2.426858 7.161458 8.698077 10.456974 6.540647 6.078367 3.729723 4.785746 1.508217 5.783760 4.389234 0.000000 5.716810 2.928164 1.274459 4.986647 1.481078 2.529033 4.327971 3.829934 6.620508 2.531550 3.821422 8.015031 0.000000 3.271126 7.805698 9.476673 11.016443 7.314332 6.795359 4.547993 5.493937 2.539023 6.604168 5.243315 1.417278 8.775233 0.000000 3.273742 7.809532 9.477977 11.020732 7.316400 6.798496 4.550319 5.497441 2.539120 6.605174 5.244149 1.417268 8.777234 2.444770 0.000000 6.431249 2.447991 2.407628 3.578750 2.484302 2.825749 5.105047 4.224752 7.541419 3.812722 4.942528 8.830754 1.475043 9.542661 9.545424 0.000000 6.017710 1.401194 3.649482 2.630371 2.813028 2.411331 4.830310 3.664495 7.302601 4.229286 5.061312 8.443518 2.488718 9.103162 9.106673 1.374772 0.000000 4.500372 8.945627 10.851593 12.047741 8.642694 8.028055 5.839958 6.679298 3.838186 7.981570 6.615694 2.456351 10.110909 1.412302 2.824963 10.813045 10.284444 0.000000 4.502309 8.949037 10.852761 12.051740 8.644482 8.030763 5.841804 6.682235 3.838248 7.982425 6.616373 2.456330 10.112686 2.824921 1.412319 10.815536 10.287614 2.448360 0.000000 5.005861 9.468058 11.480244 12.535710 9.238559 8.581706 6.391650 7.202669 4.346245 8.590359 7.206888 2.838037 10.719595 2.447842 2.447869 11.398713 10.830613 1.414421 1.414409 0.000000 7.099151 2.354526 4.888398 1.194861 4.243317 3.666173 6.030399 4.737560 8.469233 5.656234 6.420088 9.496927 3.833820 10.098876 10.102880 2.482543 1.435639 11.195338 11.199023 11.709096 0.000000 2.576009 2.603147 5.858227 5.678083 3.469446 2.176795 2.180662 1.092171 4.069507 3.927322 3.459400 4.809191 4.705311 5.412730 5.417164 4.838823 4.000122 6.445657 6.449449 6.908262 4.801694 0.000000 2.123753 6.341575 7.060294 9.737992 5.153278 5.063861 2.744027 4.060288 1.107526 4.171559 2.833269 2.173413 6.552768 3.419157 2.696149 7.565690 7.445141 4.596849 4.086932 4.863334 8.666751 4.519035 0.000000 2.123626 6.341235 7.060241 9.737725 5.153118 5.063569 2.743796 4.059936 1.107533 4.171522 2.833231 2.173439 6.552632 2.697050 3.418440 7.565502 7.444874 4.087501 4.596270 4.863288 8.666471 4.518628 1.806528 0.000000 4.667530 4.623685 2.601202 7.491148 2.152881 3.411994 3.449504 3.929821 4.984408 1.095010 2.180104 6.490991 2.712830 7.310379 7.310653 4.161883 4.866015 8.705269 8.705512 9.327005 6.298990 5.021964 4.722210 4.722265 0.000000 2.788696 5.314071 4.993742 8.665064 3.443687 3.899400 2.200842 3.461262 2.592245 2.161408 1.092892 4.088711 4.691823 4.956492 4.956051 5.920183 6.129270 6.331639 6.331292 6.919216 7.501844 4.368609 2.338413 2.338580 2.508208 0.000000 3.357564 7.599487 9.123027 10.785428 7.038329 6.583149 4.444291 5.370376 2.744151 6.332551 5.046272 2.178715 8.454210 1.096720 3.438549 9.233971 8.843523 2.177815 3.921636 3.441314 9.855754 5.365805 3.748201 2.490183 7.004583 4.779683 0.000000 3.362107 7.606494 9.125452 10.793219 7.042165 6.588916 4.448537 5.376757 2.744331 6.334435 5.047833 2.178715 8.457918 3.438557 1.096720 9.239059 8.849955 3.921678 2.177843 3.441340 9.863054 5.373761 2.488448 3.747079 7.005113 4.778893 4.344317 0.000000 7.518020 3.426029 2.675604 3.595392 3.482949 3.918049 6.182133 5.316158 8.602855 4.723060 5.937467 9.910920 2.215125 10.619817 10.622495 1.092622 2.140095 11.897271 11.899714 12.490550 2.734108 5.902996 8.596606 8.596446 4.899793 6.870471 10.288424 10.293352 0.000000 5.313774 9.575274 11.525999 12.594274 9.336830 8.706151 6.601656 7.380780 4.714634 8.704124 7.372245 3.447228 10.782717 2.177080 3.920290 11.454245 10.904224 1.095328 3.441539 2.179871 11.774413 7.110868 5.548778 4.788996 9.418573 7.098189 2.506557 5.017005 12.527762 0.000000 5.316699 9.580951 11.527963 12.601089 9.339783 8.710602 6.604570 7.385516 4.714729 8.705524 7.373334 3.447208 10.785688 3.920251 2.177083 11.458435 10.909551 3.441541 1.095332 2.179858 11.780654 7.116991 4.788120 5.547943 9.418978 7.097644 5.016966 2.506573 12.531898 4.347582 0.000000 6.064180 10.429782 12.561303 13.413996 10.300715 9.598769 7.454577 8.208894 5.441884 9.678973 8.298529 3.933676 11.780972 3.440878 3.440884 12.422228 11.806515 2.180268 2.180229 1.095639 12.631242 7.844990 5.938631 5.938585 10.422210 8.013280 4.346500 4.346497 13.514826 2.511711 2.511651 0.000000 C17H11NO3 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 0 266.18679999999983 AuxInfo=1/0/N:20,18,19,14,15,11,10,16,8,21,9,12,7,17,5,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:32OOO1N1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;s2s5;s1;s6s7;s1;s5;s7s10;s9;s3s5;s12;s12;s13;s2s16;s14;s15;s18s19;s4s17;s8;s9;s9;s10;s11;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7774826 0.1103969 0.1002171 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= 57765 LenC2= 8921 LenP2D= 28724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -933.280121325239 -933.261051226309 0.019070098930 -933.249262207502 0.011789018808 -933.207488475917 0.041773731584 -933.560286239976 -0.352797764059 -933.559523177084 0.000763062892 -933.586409366285 -0.026886189201 -933.589616531880 -0.003207165595 -933.589958457666 -0.000341925786 -933.590097762833 -0.000139305167 -933.590112852608 -0.000015089776 -933.590091042891 0.000021809718 -933.590079127097 0.000011915794 -933.590091996756 -0.000012869659 -933.590092480991 -0.000000484235 -933.590092559921 -0.000000078930 -933.590092574965 -0.000000015043 -933.590092578008 -0.000000003044 -933.590092578181 -0.000000000172 -933.590092578202 -0.000000000021 -933.590092578221 -0.000000000019 -933.590092578 21 9.290389926078e+02 -4.969872305214e+03 1.709821765564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604194. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.16D-14 1.01D-09 XBig12= 7.31D+02 1.38D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.16D-14 1.01D-09 XBig12= 3.84D+02 3.72D+00. 96 vectors produced by pass 2 Test12= 1.16D-14 1.01D-09 XBig12= 2.62D+00 1.83D-01. 96 vectors produced by pass 3 Test12= 1.16D-14 1.01D-09 XBig12= 2.36D-03 5.91D-03. 83 vectors produced by pass 4 Test12= 1.16D-14 1.01D-09 XBig12= 4.90D-07 6.72D-05. 23 vectors produced by pass 5 Test12= 1.16D-14 1.01D-09 XBig12= 5.88D-11 7.83D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.01D-09 XBig12= 5.64D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.165 4.825 194.910 0.050 -0.055 121.228 543.787 53.861 486.947 0.149 -0.114 227.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2216.800S 2017-11-25T03:13:14.000+01:00 -18.86366 -18.81815 -18.75451 -14.05023 -10.03991 -10.00915 -10.00175 -10.00094 -9.98045 -9.97956 -9.94981 -9.94307 -9.93894 -9.93725 -9.93515 -9.93424 -9.92499 -9.92497 -9.92425 -9.92333 -9.92327 -1.04832 -0.99373 -0.94792 -0.86700 -0.81604 -0.79652 -0.77452 -0.73843 -0.72189 -0.70618 -0.69222 -0.65312 -0.64955 -0.60439 -0.57866 -0.56504 -0.54795 -0.54002 -0.52356 -0.49924 -0.48338 -0.48065 -0.45588 -0.45060 -0.44003 -0.42920 -0.42339 -0.41052 -0.40166 -0.39529 -0.39027 -0.38553 -0.37236 -0.37092 -0.36328 -0.35957 -0.34105 -0.34097 -0.33711 -0.33137 -0.32875 -0.32521 -0.31724 -0.30433 -0.30028 -0.26841 -0.24372 -0.24371 -0.23735 -0.22466 -0.21319 -0.12760 -0.07919 -0.06574 -0.06201 -0.05901 -0.05449 -0.00282 0.03404 0.04247 0.05796 0.06849 0.06894 0.07386 0.08802 0.09658 0.10144 0.11352 0.11681 0.12379 0.13293 0.13401 0.13440 0.14151 0.14475 0.15797 0.17035 0.17451 0.18525 0.19574 0.20299 0.20714 0.21318 0.22577 0.22948 0.24133 0.24773 0.24925 0.25054 0.25836 0.27080 0.27439 0.27784 0.28000 0.28579 0.29946 0.29974 0.30393 0.31369 0.31842 0.32309 0.33156 0.33341 0.33799 0.33967 0.34184 0.34949 0.35227 0.35654 0.36137 0.37057 0.37289 0.38298 0.38666 0.39178 0.39884 0.40357 0.40459 0.41176 0.41970 0.42319 0.42963 0.43374 0.44462 0.44879 0.46149 0.46549 0.48143 0.48482 0.49997 0.50593 0.51503 0.53531 0.57807 0.58866 0.59343 0.59454 0.59513 0.60580 0.60772 0.61407 0.62439 0.63602 0.64710 0.70089 0.70727 0.71377 0.72041 0.75326 0.76244 0.77925 0.79815 0.79854 0.82908 0.83006 0.84020 0.85938 0.86957 0.88013 0.88510 0.90213 0.90778 0.93629 0.95080 0.97162 0.97463 0.98786 1.00785 1.01440 1.02292 1.05824 1.07746 1.08092 1.08969 1.11749 1.14483 1.14822 1.19951 1.23854 1.25993 1.28543 1.28890 1.31360 1.33100 1.34823 1.44160 1.47932 1.66338 1.70888 1.78869 22.22132 22.31204 22.40245 22.47445 22.50063 22.53221 22.53544 22.54812 22.58633 22.59813 22.64267 22.64531 22.64986 22.68722 22.69619 22.75799 22.76181 31.45145 41.48387 41.54205 41.55190 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.246282 -0.253189 -0.236571 0.020386 0.191842 0.229715 0.378968 -0.513150 -0.469570 -0.365655 -0.354304 0.479774 0.148732 -0.385740 -0.386267 -0.399967 0.316522 -0.225202 -0.225182 -0.227371 -0.207651 0.293949 0.221282 0.221289 0.280269 0.261938 0.234979 0.234940 0.283317 0.232002 0.232001 0.234194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.246282 -0.253189 -0.236571 0.020386 0.191842 0.229715 0.378968 -0.219201 -0.026999 -0.085386 -0.092366 0.479774 0.148732 -0.150761 -0.151327 -0.116650 0.316522 0.006800 0.006819 0.006823 -0.207651 0.00000 2.75281377e+00 -5.62822536e-01 -7.33313519e-04 3.26165385e+02 4.82463592e+00 1.94910476e+02 5.02980058e-02 -5.46040120e-02 1.21227585e+02 -11.3774 -0.0003 0.0006 0.0006 3.1274 3.4732 9.4610 28.0077 43.8139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7612 27.9918 43.8129 60.8056 96.7843 111.6064 118.7486 143.4726 148.1722 210.9377 244.7739 266.1424 285.2467 342.0165 354.4791 381.6896 387.1037 402.8173 445.3937 460.2641 491.0194 503.9467 507.7418 590.0959 606.0042 612.2252 617.6390 645.4610 648.3998 663.0850 697.5611 709.0858 742.1055 751.7386 769.2233 832.2975 837.9535 853.0706 869.0144 875.0118 888.2791 902.6956 933.1796 970.8096 976.1392 977.7347 984.2256 991.2354 999.5509 1027.5251 1060.6395 1090.8161 1110.7834 1141.3169 1159.9503 1174.6916 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