Gaussian 09 GINC-KIMIK2023 CBGUSER 000295620 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,14,12,10,6,13,8,7,5,9,11,2,4,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s7;s1s4s5;s8;s3s10;s12s13;s1;s3;s5;s6;s6;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28033.inp" -scrdir="/scratch/" chk=000295620.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 000295620 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 10 10 12 12 13 14 15 15 15 16 16 16 11 15 9 13 16 11 6 7 11 17 9 18 19 8 10 9 12 13 20 14 21 14 22 23 24 25 26 27 28 1.3725 1.4552 1.2049 1.3677 1.4516 1.2094 1.5444 1.5186 1.5144 1.1247 1.5334 1.1034 1.1106 1.4113 1.3856 1.4785 1.3976 1.4092 1.0879 1.392 1.0925 1.4143 1.0884 1.0943 1.0953 1.0949 1.0938 1.0982 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 6 6 6 7 7 11 5 5 5 9 9 18 5 5 8 7 7 9 2 2 6 7 7 13 1 1 4 8 8 14 3 3 10 12 12 13 1 1 1 23 23 24 3 3 3 26 26 27 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 7 11 17 11 17 17 9 18 19 18 19 19 8 10 10 9 12 12 6 8 8 13 20 20 4 5 5 14 21 21 10 14 14 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 116.6306 118.2372 104.6663 115.7883 109.6689 111.0829 108.9436 106.5829 106.6352 112.2304 112.3507 110.837 109.6 105.2382 110.9181 127.2496 121.8269 110.3411 120.6732 128.9813 124.6565 128.2366 107.1068 116.6356 120.7339 122.619 121.9294 111.1455 126.902 118.953 120.0171 121.0297 124.847 112.62 122.5329 119.3728 121.5127 119.1139 108.8761 102.4507 110.187 112.0157 110.8546 112.1099 110.2171 101.634 110.3272 111.131 111.9799 111.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 16 16 13 13 13 7 7 7 11 11 11 17 17 17 6 6 11 11 17 17 6 6 7 7 17 17 5 5 18 18 19 19 5 5 10 10 5 5 8 8 7 7 12 12 7 7 9 9 7 7 20 20 8 8 21 21 3 3 10 10 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 15 15 15 13 13 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 23 24 25 10 14 26 27 28 9 18 19 9 18 19 9 18 19 8 10 8 10 8 10 1 4 1 4 1 4 2 8 2 8 2 8 9 12 9 12 13 20 13 20 2 6 2 6 14 21 14 21 3 14 3 14 13 22 13 22 12 22 12 22 -1.7888 179.8447 -70.9709 170.2654 50.8028 0.9587 -179.0956 -63.1627 178.9295 61.0155 -5.7507 -127.2961 114.3414 -128.3945 110.0601 -8.3024 110.9874 -10.558 -128.9205 5.0652 -175.776 130.7172 -50.124 -112.1718 66.987 -3.535 178.1987 -122.7206 59.0131 118.7355 -59.5308 -175.452 4.6092 -53.0262 127.035 62.6986 -117.2402 -2.2919 178.4067 178.4961 -0.8052 -178.5921 2.6101 0.4831 -178.3147 178.5306 -1.5335 -2.2425 177.6934 0.398 -179.7441 -178.7592 1.0987 -179.8459 0.2137 -1.0728 178.9868 0.2779 179.978 -179.5785 0.1216 179.4532 -0.2541 -0.5997 179.693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6632 LenP2D= 22337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.31D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00136 0.00843 0.01007 0.01020 0.01373 0.01707 0.01956 0.02038 0.02045 0.02053 0.02097 0.02130 0.02154 0.02160 0.02580 0.03842 0.04098 0.04359 0.04789 0.05507 0.06858 0.08469 0.09760 0.09990 0.10183 0.10605 0.10616 0.14326 0.14926 0.15972 0.15998 0.16001 0.16012 0.16024 0.16030 0.16140 0.16709 0.21323 0.22443 0.23061 0.24022 0.24516 0.24700 0.24830 0.25013 0.25622 0.26882 0.27408 0.28084 0.29052 0.30307 0.31265 0.32137 0.32552 0.33259 0.33894 0.34187 0.34269 0.34313 0.34350 0.34435 0.34533 0.34866 0.35101 0.36054 0.37197 0.38877 0.39765 0.42210 0.43327 0.45112 0.46284 0.48050 0.49055 0.51990 0.78296 1.01335 RFO step: Lambda=-6.78993183D-09. 1 2 0.00023048 0.00000004 0.00000012 0.00000011 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 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 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 2.62703 2.80735 2.38317 2.63693 2.77585 2.37119 2.93508 2.91283 2.88847 2.09397 2.92035 2.08505 2.08547 2.67146 2.65689 2.79755 2.68029 2.68416 2.06661 2.64882 2.06883 2.69828 2.06729 2.08366 2.07591 2.08341 2.09086 2.07737 2.09070 2.01971 2.05751 1.82198 2.05618 1.93305 1.93422 1.88426 1.83010 1.85484 1.97222 1.94142 1.92392 1.90036 1.87069 1.93174 2.22934 2.12177 1.92966 2.10365 2.24988 2.18707 2.22163 1.87441 2.05129 2.09613 2.13572 2.14412 1.97843 2.16050 2.07509 2.09069 2.11740 2.16433 2.00046 2.11839 2.09613 2.12749 2.05956 1.91984 1.82727 1.92216 1.94178 1.90767 1.94404 1.93911 1.83291 1.93918 1.91802 1.91437 1.91890 -0.01273 3.11212 -1.08808 3.10730 1.01564 0.00626 -3.13679 -1.07742 3.13295 1.05907 -0.14434 -2.25649 1.92158 -2.29782 1.87321 -0.23190 1.87949 -0.23267 -2.33778 0.11392 -3.05553 2.34446 -0.82499 -1.94366 1.17008 0.15005 -3.00846 -1.94580 1.17888 2.30854 -0.84998 -3.02445 0.12955 -0.88154 2.27246 1.16593 -1.96326 -0.03477 3.10677 3.13268 -0.00897 -3.10971 0.04138 0.00130 -3.13080 3.09333 -0.06099 -0.04819 3.08068 0.00838 -3.13659 -3.13329 0.00493 -3.13635 0.00680 -0.00448 3.13866 -0.00039 3.13848 -3.13856 0.00031 3.13568 -0.00329 -0.00733 3.13688 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00003 0.00003 0.00001 0.00001 -0.00006 0.00002 0.00001 0.00007 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00005 -0.00006 -0.00002 0.00003 0.00006 0.00004 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00022 -0.00020 -0.00020 0.00007 0.00009 -0.00010 -0.00009 -0.00008 0.00022 0.00024 0.00032 0.00019 0.00020 0.00029 0.00022 0.00024 0.00032 -0.00014 -0.00011 -0.00012 -0.00009 -0.00007 -0.00004 -0.00018 -0.00018 -0.00019 -0.00019 -0.00025 -0.00025 -0.00015 -0.00023 -0.00020 -0.00029 -0.00021 -0.00030 -0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00007 0.00015 0.00002 0.00011 0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00005 0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00002 0.00002 0.00003 0.00012 -0.00004 -0.00005 -0.00006 0.00003 0.00005 0.00002 0.00006 0.00009 0.00006 0.00009 0.00012 0.00009 -0.00003 -0.00003 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00005 -0.00004 -0.00001 -0.00008 -0.00005 -0.00004 -0.00001 -0.00006 -0.00003 -0.00006 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00003 0.00007 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 0.00004 0.00003 -0.00015 0.00011 0.00000 0.00002 0.00001 0.00002 0.00005 -0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00007 0.00000 0.00002 -0.00007 0.00004 -0.00001 0.00006 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00008 -0.00001 -0.00006 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00006 -0.00004 -0.00005 0.00004 0.00006 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00018 -0.00018 -0.00018 0.00010 0.00021 -0.00014 -0.00014 -0.00014 0.00025 0.00029 0.00035 0.00025 0.00029 0.00035 0.00031 0.00035 0.00041 -0.00017 -0.00013 -0.00021 -0.00018 -0.00016 -0.00012 -0.00026 -0.00023 -0.00023 -0.00020 -0.00033 -0.00030 -0.00019 -0.00025 -0.00027 -0.00032 -0.00027 -0.00033 0.00001 0.00005 -0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00009 0.00015 0.00005 0.00011 0.00000 -0.00002 0.00004 0.00003 0.00008 -0.00004 0.00005 -0.00007 -0.00003 -0.00002 -0.00002 0.00000 -0.00006 -0.00007 0.00005 0.00004 2.62688 2.80746 2.38316 2.63695 2.77586 2.37121 2.93514 2.91280 2.88850 2.09397 2.92032 2.08506 2.08547 2.67145 2.65691 2.79756 2.68029 2.68415 2.06660 2.64880 2.06884 2.69829 2.06729 2.08365 2.07591 2.08340 2.09086 2.07738 2.09070 2.01976 2.05754 1.82197 2.05614 1.93302 1.93425 1.88434 1.83010 1.85486 1.97216 1.94146 1.92391 1.90042 1.87066 1.93177 2.22933 2.12176 1.92966 2.10365 2.24988 2.18707 2.22162 1.87442 2.05129 2.09612 2.13573 2.14420 1.97842 2.16044 2.07510 2.09066 2.11742 2.16434 2.00045 2.11839 2.09613 2.12752 2.05954 1.91978 1.82723 1.92211 1.94182 1.90773 1.94408 1.93910 1.83293 1.93918 1.91801 1.91437 1.91889 -0.01274 3.11214 -1.08826 3.10712 1.01546 0.00636 -3.13658 -1.07757 3.13282 1.05893 -0.14409 -2.25620 1.92193 -2.29757 1.87350 -0.23155 1.87980 -0.23231 -2.33737 0.11375 -3.05566 2.34425 -0.82517 -1.94382 1.16995 0.14979 -3.00869 -1.94603 1.17867 2.30821 -0.85027 -3.02463 0.12931 -0.88180 2.27214 1.16565 -1.96359 -0.03475 3.10682 3.13266 -0.00895 -3.10974 0.04138 0.00130 -3.13076 3.09342 -0.06084 -0.04814 3.08078 0.00837 -3.13660 -3.13325 0.00496 -3.13627 0.00676 -0.00443 3.13859 -0.00042 3.13846 -3.13858 0.00030 3.13562 -0.00336 -0.00728 3.13692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.000833 0.000230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.264766e-09 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 10 10 12 12 13 14 15 15 15 16 16 16 11 15 9 13 16 11 6 7 11 17 9 18 19 8 10 9 12 13 20 14 21 14 22 23 24 25 26 27 28 1.3902 1.4856 1.2611 1.3954 1.4689 1.2548 1.5532 1.5414 1.5285 1.1081 1.5454 1.1034 1.1036 1.4137 1.406 1.4804 1.4183 1.4204 1.0936 1.4017 1.0948 1.4279 1.094 1.1026 1.0985 1.1025 1.1064 1.0993 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 6 6 6 7 7 11 5 5 5 9 9 18 5 5 8 7 7 9 2 2 6 7 7 13 1 1 4 8 8 14 3 3 10 12 12 13 1 1 1 23 23 24 3 3 3 26 26 27 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 7 11 17 11 17 17 9 18 19 18 19 19 8 10 10 9 12 12 6 8 8 13 20 20 4 5 5 14 21 21 10 14 14 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.7211 117.8869 104.3918 117.8107 110.7555 110.8227 107.9604 104.8568 106.2746 113.0001 111.2352 110.2324 108.8826 107.1826 110.6807 127.7316 121.5684 110.5613 120.53 128.9087 125.3101 127.29 107.3955 117.53 120.0996 122.368 122.8492 113.3557 123.7877 118.894 119.7875 121.3182 124.0071 114.6178 121.375 120.0995 121.8962 118.0041 109.9989 104.6947 110.1314 111.2559 109.3016 111.385 111.1028 105.0181 111.1066 109.8946 109.6853 109.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 16 16 13 13 13 7 7 7 11 11 11 17 17 17 6 6 11 11 17 17 6 6 7 7 17 17 5 5 18 18 19 19 5 5 10 10 5 5 8 8 7 7 12 12 7 7 9 9 7 7 20 20 8 8 21 21 3 3 10 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 11 11 15 15 15 13 13 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 23 24 25 10 14 26 27 28 9 18 19 9 18 19 9 18 19 8 10 8 10 8 10 1 4 1 4 1 4 2 8 2 8 2 8 9 12 9 12 13 20 13 20 2 6 2 6 14 21 14 21 3 14 3 14 13 22 13 22 12 22 12 -0.7294 178.3115 -62.3422 178.035 58.1921 0.3587 -179.7248 -61.7318 179.505 60.68 -8.2698 -129.2873 110.0987 -131.6556 107.3269 -13.2871 107.6867 -13.3307 -133.9448 6.5269 -175.0691 134.3276 -47.2684 -111.3635 67.0405 8.5973 -172.3722 -111.4858 67.5447 132.2695 -48.7 -173.2879 7.4229 -50.5082 130.2026 66.8026 -112.4866 -1.9919 178.0045 179.4896 -0.514 -178.1731 2.371 0.0743 -179.3816 177.2349 -3.4943 -2.7612 176.5097 0.4799 -179.7132 -179.5244 0.2825 -179.6994 0.3895 -0.2568 179.8322 -0.0224 179.8215 -179.8263 0.0176 179.6611 -0.1887 -0.42 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:16,15,14,12,10,6,13,8,7,5,9,11,2,4,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s7;s1s4s5;s8;s3s10;s12s13;s1;s3;s5;s6;s6;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801178 0.000000 6.590546 6.487463 0.000000 2.258788 5.868114 5.216817 0.000000 2.382608 3.629739 5.049824 2.440456 0.000000 2.684962 2.429868 6.079014 3.747026 1.544378 0.000000 3.484143 3.538461 3.671610 3.049404 1.518589 2.424627 0.000000 4.205356 2.417216 4.123207 4.327291 2.414153 2.423050 1.411269 0.000000 3.895131 1.204877 5.591083 4.712933 2.468255 1.533393 2.372426 1.478539 0.000000 4.292450 4.802654 2.461484 3.118500 2.602538 3.780019 1.385591 2.444169 3.691180 0.000000 1.372467 4.783025 5.453248 1.209424 1.514446 2.591080 2.500847 3.571490 3.672586 3.104300 0.000000 5.463186 3.106826 3.606774 5.375088 3.738406 3.794606 2.440746 1.397572 2.595967 2.855082 4.786624 0.000000 5.512688 5.147286 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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 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 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 O 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 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 1.13235 0.85932 0.95116 0.87038 1.07500 1.18494 1.18156 0.24391 0.38136 0.37785 1.13243 0.85923 0.97358 0.82915 1.30903 1.08810 1.01570 0.41482 0.19977 0.33917 1.13228 0.85938 0.94467 0.88980 1.16443 1.00873 1.27832 0.35697 0.16125 0.45135 1.13244 0.85923 0.97140 0.83898 1.21426 1.09795 1.10333 0.40913 0.20922 0.38767 1.17422 0.81400 0.72005 0.65284 0.87842 0.87204 0.91631 0.07007 0.04623 0.19351 1.17421 0.81413 0.72197 0.66092 0.91792 0.85072 0.92946 0.17596 0.08095 0.23594 1.17438 0.81369 0.75611 0.42402 0.88620 0.92939 0.77783 -0.08135 -0.13359 0.10388 1.17428 0.81378 0.75037 0.45001 0.91289 0.90318 0.82753 0.00618 -0.13338 0.17608 1.17456 0.81373 0.79187 0.30695 0.90897 0.87509 0.71853 0.17753 0.09252 0.16805 1.17422 0.81398 0.74110 0.56257 0.89400 0.95105 0.83208 0.09022 0.21950 0.26141 1.17457 0.81385 0.80752 0.22904 0.79983 0.91313 0.75877 0.07789 0.05648 0.13225 1.17437 0.81398 0.75545 0.54084 0.90717 0.94506 0.76928 0.06051 0.18470 0.20361 1.17446 0.81393 0.78201 0.28880 0.84589 0.87402 0.81970 0.00672 -0.10711 0.15289 1.17432 0.81408 0.74994 0.55090 0.93845 0.89298 0.80812 0.16855 0.04646 0.22645 1.17433 0.81431 0.75403 0.66507 0.88075 0.84115 0.92661 0.16296 0.11667 0.16874 1.17433 0.81427 0.75218 0.68544 0.98665 0.70886 0.95586 0.21712 0.06826 0.17558 0.50040 0.22806 0.50908 0.24541 0.49870 0.20831 0.51192 0.19494 0.51344 0.21200 0.51309 0.22339 0.51412 0.24430 0.51456 0.25005 0.51200 0.24415 0.51640 0.25414 0.51359 0.23944 0.51571 0.25088 0.4039 4.4657 0.5383 4.5161 -79.0262 -102.5632 -89.2571 2.2058 -1.7026 -2.2387 11.2560 -12.2811 1.0250 2.2058 -1.7026 -2.2387 33.1793 48.5772 -16.6849 -49.0045 29.3511 -18.7380 5.3527 -7.5515 -10.2921 -19.5516 -2736.8763 -2031.3908 -257.0670 109.6257 -87.4287 40.2869 -41.3013 -33.9217 -21.4770 -662.0052 -520.7505 -332.9281 -8.0391 -18.4079 17.1597 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 0 208.12599999999992 AuxInfo=1/0/N:16,15,14,12,10,6,13,8,7,5,9,11,2,4,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s7;s1s4s5;s8;s3s10;s12s13;s1;s3;s5;s6;s6;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.974748 0.000000 6.507051 6.592868 0.000000 2.323660 6.040695 5.302103 0.000000 2.440015 3.697494 5.122446 2.458460 0.000000 2.812973 2.496311 6.158339 3.810891 1.553180 0.000000 3.457680 3.595042 3.728711 3.116397 1.541403 2.445075 0.000000 4.207856 2.458494 4.194444 4.427145 2.431769 2.438798 1.413676 0.000000 3.985635 1.261117 5.663865 4.815283 2.479087 1.545382 2.379095 1.480401 0.000000 4.226830 4.869922 2.486315 3.183392 2.646714 3.821679 1.405963 2.460949 3.715367 0.000000 1.390163 4.917641 5.498711 1.254779 1.528513 2.638932 2.527316 3.620514 3.739140 3.129780 0.000000 5.451235 3.137300 3.675871 5.503848 3.777332 3.830061 2.459128 1.418347 2.615509 2.870345 4.853103 0.000000 5.446315 5.221457 1.395405 4.546292 3.895734 4.807623 2.416684 2.803113 4.269093 1.420397 4.478511 2.451733 0.000000 5.968852 4.518206 2.376114 5.545856 4.340693 4.816459 2.813800 2.428519 3.848855 2.483581 5.192428 1.401694 1.427866 0.000000 1.485585 6.391540 7.249125 2.730402 3.806465 4.295083 4.698543 5.547726 5.432260 5.185401 2.435587 6.690304 6.376195 7.044536 0.000000 6.570645 7.574451 1.468917 4.948640 5.412080 6.693459 4.282980 5.116828 6.510888 2.879428 5.475037 4.903061 2.454038 3.729482 7.093052 0.000000 3.194068 4.283331 5.396509 2.657552 1.108083 2.204547 2.158038 3.090564 3.141281 2.993301 2.105410 4.354748 4.267913 4.820233 4.442059 5.551630 0.000000 3.490351 2.798117 6.971217 4.403920 2.229122 1.103361 3.284164 3.251210 2.187457 4.624959 3.309586 4.593447 5.631581 5.622854 4.916846 7.470262 2.388969 0.000000 2.302992 2.868355 6.743817 3.953727 2.207244 1.103585 3.130455 3.116734 2.170250 4.434552 2.699384 4.434310 5.420252 5.425851 3.694779 7.242476 3.018749 1.776158 0.000000 4.186114 5.763921 2.796040 2.587197 2.910857 4.333531 2.171379 3.447502 4.548829 1.093600 2.961580 3.963814 2.208319 3.485667 4.922677 2.592925 3.064282 5.067459 4.881985 0.000000 6.197313 2.958684 4.556645 6.497356 4.610321 4.343858 3.447272 2.180148 2.899069 3.964946 5.745311 1.094780 3.454056 2.181415 7.465925 5.874107 5.194971 5.012681 4.880053 5.058303 0.000000 7.007450 5.289523 2.540891 6.557505 5.434558 5.860827 3.906818 3.437133 4.784703 3.454579 6.257547 2.186767 2.168506 1.093964 8.032654 4.007995 5.891520 6.649578 6.446823 4.367579 2.548789 0.000000 2.131472 6.770186 6.731237 2.746437 4.148688 4.829697 4.714200 5.618299 5.761924 4.938344 2.742002 6.597298 6.010952 6.762757 1.102626 6.500154 4.846732 5.598471 4.309512 4.613079 7.418370 7.680654 0.000000 2.059531 6.550446 8.095065 3.794007 4.498957 4.648726 5.415876 6.065040 5.751598 6.040443 3.311056 7.202378 7.164894 7.686075 1.098524 8.041417 5.205228 5.222642 3.831284 5.894248 7.866020 8.654849 1.816807 0.000000 2.133041 7.079299 7.706553 2.683441 4.150084 4.786429 5.197945 6.190309 6.073840 5.608191 2.714078 7.390032 6.895764 7.690785 1.102493 7.384251 4.534672 5.236496 4.315617 5.174144 8.221328 8.704079 1.798585 1.818096 0.000000 6.546294 7.604687 2.133599 4.704679 5.181481 6.548190 4.218083 5.181845 6.498571 2.868488 5.313139 5.143853 2.780456 4.104189 7.127543 1.106435 5.102091 7.197502 7.200434 2.389171 6.152099 4.509692 6.657515 8.134293 7.281784 0.000000 7.617252 8.533802 2.050129 5.974315 6.509032 7.770604 5.345625 6.088633 7.516713 3.950509 6.549647 5.713144 3.325415 4.425411 8.065015 1.099297 6.636033 8.551006 8.312990 3.686462 6.606445 4.459843 7.402215 9.005867 8.349658 1.805671 0.000000 5.944199 7.592892 2.133580 4.344201 5.180565 6.500549 4.203675 5.164774 6.476663 2.858759 4.957485 5.131435 2.773098 4.096797 6.288782 1.106351 5.440890 7.345042 6.903550 2.378522 6.139562 4.506222 5.600890 7.230838 6.590059 1.809116 1.806156 0.000000 0.6239803 0.4216951 0.2711218 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6621 LenP2D= 22242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.117484497550 -764.062285405045 0.055199092505 -764.304518564524 -0.242233159479 -764.340524777249 -0.036006212725 -764.397120935774 -0.056596158525 -764.401110626031 -0.003989690257 -764.401868033345 -0.000757407314 -764.401929853297 -0.000061819952 -764.401937226423 -0.000007373126 -764.402058783555 -0.000121557132 -764.402058631306 0.000000152248 -764.402059096891 -0.000000465585 -764.402059201447 -0.000000104556 -764.402059216018 -0.000000014571 -764.402059218038 -0.000000002020 -764.402059218143 -0.000000000105 -764.402059218133 0.000000000010 -764.402059218163 -0.000000000030 -764.402059218 18 7.617498974518e+02 -3.936241619709e+03 1.335438098803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58894293e-01 1.75693336e+00 2.11766975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006330251 -0.014913963 -0.002373137 0.005983890 -0.082971373 -0.021153981 -0.011700691 0.004479025 -0.002734828 -0.025082748 0.063716462 0.007424928 0.003222972 -0.003107580 0.012407851 0.010751918 0.000205348 0.001430318 0.005502083 -0.009399813 0.000608409 0.009713068 0.004525446 0.003662302 -0.005909570 0.070740413 0.020440414 -0.005982547 0.008123394 0.000411518 0.015748069 -0.049985412 0.001640425 -0.007407241 -0.010400682 -0.005392932 -0.002555558 -0.005617362 -0.002385577 0.001387387 -0.006737794 -0.001230735 0.006660359 -0.002056943 -0.002436209 -0.012212520 -0.001271568 -0.004870539 0.000047607 0.001336449 -0.009382193 -0.001499658 -0.001966521 0.000693898 -0.005458449 0.000610773 0.002360702 0.000477953 0.003151248 0.001270474 0.000039085 -0.001881763 -0.000645898 -0.003492887 0.001248651 -0.000798713 0.000216985 0.004977946 -0.004820696 0.004337258 0.004197394 -0.003495863 0.001748180 0.005304226 0.001072540 0.002454870 0.004055962 0.007154230 0.001470736 0.007634530 0.002607731 0.005209198 0.006003507 -0.001464439 0.082971373 0.016330864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.415760833385 -764.415786758175 -0.000025924790 -764.415786647676 0.000000110499 -764.415786846637 -0.000000198961 -764.415786900154 -0.000000053517 -764.415786906267 -0.000000006113 -764.415786906656 -0.000000000389 -764.415786906676 -0.000000000020 -764.415786906691 -0.000000000016 -764.415786907 9 7.608535511559e+02 -3.908823619187e+03 1.322251230540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823912 -18.809598 -18.773434 -18.745817 -10.043441 -9.985157 -9.982204 -9.962285 -9.961145 -9.944018 -9.938606 -9.922897 -9.919239 -9.917945 -9.914816 -9.907865 -1.023745 -0.985693 -0.944136 -0.939693 -0.810202 -0.757107 -0.702830 -0.690356 -0.674259 -0.644270 -0.627199 -0.567661 -0.549894 -0.519468 -0.505518 -0.478541 -0.465981 -0.452640 -0.435657 -0.429608 -0.424982 -0.416868 -0.406590 -0.402440 -0.389864 -0.382512 -0.371180 -0.358113 -0.354932 -0.353786 -0.343710 -0.338063 -0.321522 -0.320833 -0.308768 -0.292844 -0.279591 -0.272693 -0.246178 -0.237060 -0.209728 -0.195025 -0.086163 -0.063256 -0.049140 0.002367 0.026578 0.032522 0.079150 0.081264 0.087456 0.098573 0.100103 0.115153 0.131512 0.141631 0.143410 0.147191 0.156485 0.159844 0.161001 0.163530 0.174372 0.181719 0.189399 0.203485 0.205926 0.213408 0.220446 0.229617 0.231798 0.242720 0.246603 0.259187 0.267918 0.277510 0.280344 0.286832 0.291660 0.307614 0.318812 0.321927 0.330132 0.333051 0.343992 0.352894 0.358275 0.373453 0.378541 0.386986 0.395817 0.398279 0.407542 0.421880 0.428921 0.441724 0.458989 0.461137 0.475180 0.482513 0.498976 0.511031 0.512628 0.525768 0.544094 0.560418 0.568537 0.608431 0.632190 0.641020 0.666626 0.700339 0.704996 0.712846 0.729767 0.747681 0.776480 0.794956 0.807111 0.819583 0.823640 0.840988 0.850554 0.853245 0.892429 0.927766 0.961983 0.971698 0.977494 0.989514 1.005614 1.018934 1.039199 1.044131 1.046957 1.065713 1.072918 1.094519 1.101466 1.126109 1.158005 1.168031 1.201271 1.246068 1.316509 1.339810 1.440516 1.488368 1.658206 1.683852 1.712240 1.778792 22.258506 22.449321 22.490766 22.500469 22.509301 22.563659 22.589119 22.611570 22.674640 22.698253 22.714938 22.794025 41.486506 41.533728 41.544915 41.561577 29.115958 29.116282 29.116976 29.117132 15.956645 15.957026 15.955685 15.958451 15.958185 15.956057 15.953129 15.954727 15.952897 15.954634 15.951454 15.955122 2.491103 2.545142 2.822254 2.637513 1.525359 1.526959 1.702287 1.624399 1.640228 1.654684 1.626016 1.496932 1.747640 1.672015 1.409809 1.736178 1.354681 1.319132 1.377591 1.874113 1.185198 1.258694 1.743346 1.333043 1.417279 1.408971 1.418273 1.571094 1.690573 1.167654 1.574144 1.772566 1.861147 1.680041 1.786046 2.039483 1.764842 2.308020 1.860728 1.746910 1.791885 2.332441 1.869875 2.016014 1.724796 1.863928 1.994913 1.952479 1.189896 1.248033 1.517314 1.501860 1.402118 1.578694 1.496775 1.480825 1.780513 1.415832 1.349949 1.241867 1.416910 1.589600 1.499931 1.643622 1.318229 1.530132 1.556666 1.348966 1.125150 1.143471 1.404547 2.052821 1.513416 1.620384 1.389333 1.577987 1.977587 1.669592 1.671425 1.993079 1.756060 1.512121 2.022898 2.167240 1.586889 2.149793 1.621729 1.910363 2.209876 1.738467 1.848191 1.622246 2.034685 1.830848 2.183965 2.284697 2.052302 1.756858 2.034446 1.931205 2.022674 2.122684 2.405797 2.242291 2.656671 1.825770 2.270705 3.130147 2.698238 2.372784 2.104665 2.368906 2.644601 2.387485 2.565653 2.568992 2.716660 2.531191 2.645998 2.689059 2.806240 2.662353 2.830117 2.575565 2.750992 2.846279 2.840211 2.894964 2.939956 2.894797 2.758527 2.920377 2.568730 2.627180 2.559625 2.706473 2.718424 2.935032 2.754211 2.980870 2.768843 2.671045 2.940739 2.983190 2.937042 2.892215 2.981944 2.963625 5.092587 5.257331 5.299137 5.361456 57.412063 57.402782 57.390792 57.395273 57.407391 57.405483 57.409651 57.402709 57.387992 57.392221 57.396235 57.389418 105.848627 105.841869 105.841355 105.842998 7.608535511559D+02 PT2399.400S 2018-04-18T08:00:01.000+02:00 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.257833 -0.160972 -0.247187 -0.223605 -0.337672 -0.562196 0.349447 0.119077 -0.027829 -0.540116 0.236673 -0.354967 0.348683 -0.370253 -0.504629 -0.538537 0.271536 0.245514 0.292987 0.293137 0.274565 0.263520 0.241583 0.235388 0.243850 0.229458 0.246975 0.233404 0.00000 -9.98516 -9.98220 -9.96229 -9.96115 -9.94402 -9.93861 -9.92290 -9.91924 -9.91795 -9.91482 -9.90786 -1.02374 -0.98569 -0.94414 -0.93969 -0.81020 -0.75711 -0.70283 -0.69036 -0.67426 -0.64427 -0.62720 -0.56766 -0.54989 -0.51947 -0.50552 -0.47854 -0.46598 -0.45264 -0.43566 -0.42961 -0.42498 -0.41687 -0.40659 -0.40244 -0.38986 -0.38251 -0.37118 -0.35811 -0.35493 -0.35379 -0.34371 -0.33806 -0.32152 -0.32083 -0.30877 -0.29284 -0.27959 -0.27269 -0.24618 -0.23706 -0.20973 -0.19502 -0.08616 -0.06326 -0.04914 0.00237 0.02658 0.03252 0.07915 0.08126 0.08746 0.09857 0.10010 0.11515 0.13151 0.14163 0.14341 0.14719 0.15648 0.15984 0.16100 0.16353 0.17437 0.18172 0.18940 0.20348 0.20593 0.21341 0.22045 0.22962 0.23180 0.24272 0.24660 0.25919 0.26792 0.27751 0.28034 0.28683 0.29166 0.30761 0.31881 0.32193 0.33013 0.33305 0.34399 0.35289 0.35828 0.37345 0.37854 0.38699 0.39582 0.39828 0.40754 0.42188 0.42892 0.44172 0.45899 0.46114 0.47518 0.48251 0.49898 0.51103 0.51263 0.52577 0.54409 0.56042 0.56854 0.60843 0.63219 0.64102 0.66663 0.70034 0.70500 0.71285 0.72977 0.74768 0.77648 0.79496 0.80711 0.81958 0.82364 0.84099 0.85055 0.85324 0.89243 0.92777 0.96198 0.97170 0.97749 0.98951 1.00561 1.01893 1.03920 1.04413 1.04696 1.06571 1.07292 1.09452 1.10147 1.12611 1.15801 1.16803 1.20127 1.24607 1.31651 1.33981 1.44052 1.48837 1.65821 1.68385 1.71224 1.77879 22.25851 22.44932 22.49077 22.50047 22.50930 22.56366 22.58912 22.61157 22.67464 22.69825 22.71494 22.79402 41.48651 41.53373 41.54492 41.56158 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82391 -18.80960 -18.77343 -18.74582 -10.04344 -9.98516 -9.98220 -9.96229 -9.96115 -9.94402 -9.93861 -9.92290 -9.91924 -9.91795 -9.91482 -9.90786 -1.02374 -0.98569 -0.94414 -0.93969 -0.81020 -0.75711 -0.70283 -0.69036 -0.67426 -0.64427 -0.62720 -0.56766 -0.54989 -0.51947 -0.50552 -0.47854 -0.46598 -0.45264 -0.43566 -0.42961 -0.42498 -0.41687 -0.40659 -0.40244 -0.38986 -0.38251 -0.37118 -0.35811 -0.35493 -0.35379 -0.34371 -0.33806 -0.32152 -0.32083 -0.30877 -0.29284 -0.27959 -0.27269 -0.24618 -0.23706 -0.20973 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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 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 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 O 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 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 1.13241 0.85927 0.95454 0.88381 1.10063 1.16015 1.15268 0.28875 0.37350 0.35276 1.13254 0.85915 0.97742 0.85633 1.30463 1.05285 1.00928 0.43339 0.22031 0.35663 1.13233 0.85935 0.94652 0.90107 1.16117 0.99171 1.27537 0.36661 0.16823 0.45392 1.13253 0.85916 0.97402 0.86427 1.17212 1.08518 1.12013 0.41498 0.23522 0.40085 1.17425 0.81400 0.72167 0.65598 0.86374 0.86502 0.92460 0.07044 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0.50978 0.24586 0.51248 0.25017 0.50923 0.24527 0.51133 0.25924 0.51254 0.23877 0.51113 0.25758 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.258504 -0.202513 -0.256274 -0.258457 -0.318107 -0.560950 0.320317 0.146451 -0.016635 -0.525806 0.244531 -0.350775 0.346029 -0.353052 -0.500771 -0.536485 0.280960 0.248092 0.289807 0.290968 0.275794 0.258772 0.244365 0.237351 0.245492 0.229427 0.248686 0.231286 0.00000 1.65819998e-01 1.88272865e+00 2.74891993e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4215 4.7854 0.0699 4.8045 -79.7612 -103.0519 -90.2506 2.5731 -2.3360 -3.5381 11.2600 -12.0307 0.7706 2.5731 -2.3360 -3.5381 33.3729 71.3832 -21.8081 -49.4909 30.7535 -21.6580 5.5719 -8.3412 -19.8810 -23.4599 -2698.1551 -2175.9512 -292.7634 120.6402 -116.4553 34.9908 -30.6914 -62.4411 -10.0872 -655.2727 -509.6321 -362.4157 -11.4569 -40.0111 13.8619 0 -764.4157869 8.163E-9 1.245E-5 8.3715604,-8.9445114,0.572951,1.9130706,-1.7367649,-2.6304642 C01 [X(C12H12O4)] 0.16582 1.8827286 0.0274892 @ -0.000047584 -0.000015260 0.000036384 -0.000003624 0.000010987 0.000003380 0.000000290 0.000000683 0.000003586 -0.000012151 0.000013076 0.000008010 -0.000018901 0.000009621 0.000007075 -0.000004985 -0.000007211 -0.000005603 0.000013010 -0.000011333 -0.000000370 -0.000009834 0.000008486 0.000001816 0.000012395 -0.000014323 -0.000004508 -0.000004675 0.000003423 -0.000001385 0.000055164 -0.000018678 -0.000042532 -0.000003787 0.000003187 0.000002454 0.000000011 0.000001377 0.000010236 0.000002473 -0.000006329 -0.000003680 0.000018059 0.000029288 -0.000018445 -0.000000704 0.000003499 -0.000001744 0.000006286 -0.000001489 -0.000002100 0.000002182 0.000001187 0.000001206 0.000001688 -0.000001214 -0.000001045 0.000001273 -0.000000650 0.000000202 -0.000000692 -0.000000923 0.000002658 -0.000001451 0.000002354 0.000003195 -0.000002299 -0.000005894 -0.000001270 -0.000002365 -0.000005017 -0.000001647 -0.000001168 -0.000005724 -0.000001775 0.000000507 0.000001335 0.000001650 0.000000866 0.000004434 0.000002694 0.000000017 0.000001107 0.000001559 208.12599999999992 AuxInfo=1/0/N:16,15,14,12,10,6,13,8,7,5,9,11,2,4,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s7;s1s4s5;s8;s3s10;s12s13;s1;s3;s5;s6;s6;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000295620 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,14,12,10,6,13,8,7,5,9,11,2,4,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s7;s1s4s5;s8;s3s10;s12s13;s1;s3;s5;s6;s6;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9535.inp" -scrdir="/scratch/" chk=000295620-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 000295620 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000108 0.000037 0.126293 0.032709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.498466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.3030441083 184 432 184 58 58 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 28 28 28 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 0 208.12599999999992 AuxInfo=1/0/N:16,15,14,12,10,6,13,8,7,5,9,11,2,4,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s7;s1s4s5;s8;s3s10;s12s13;s1;s3;s5;s6;s6;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.974748 0.000000 6.507051 6.592867 0.000000 2.323660 6.040695 5.302103 0.000000 2.440015 3.697494 5.122445 2.458460 0.000000 2.812973 2.496310 6.158339 3.810891 1.553181 0.000000 3.457680 3.595042 3.728711 3.116397 1.541403 2.445075 0.000000 4.207856 2.458494 4.194444 4.427145 2.431769 2.438797 1.413676 0.000000 3.985635 1.261117 5.663864 4.815283 2.479087 1.545382 2.379096 1.480401 0.000000 4.226830 4.869922 2.486315 3.183392 2.646714 3.821679 1.405963 2.460949 3.715367 0.000000 1.390163 4.917641 5.498711 1.254779 1.528513 2.638932 2.527316 3.620515 3.739140 3.129781 0.000000 5.451234 3.137300 3.675871 5.503848 3.777331 3.830060 2.459127 1.418346 2.615508 2.870345 4.853102 0.000000 5.446315 5.221457 1.395405 4.546292 3.895734 4.807622 2.416684 2.803113 4.269092 1.420397 4.478511 2.451733 0.000000 5.968852 4.518206 2.376113 5.545856 4.340693 4.816458 2.813800 2.428520 3.848856 2.483581 5.192428 1.401694 1.427865 0.000000 1.485586 6.391541 7.249126 2.730402 3.806465 4.295084 4.698543 5.547727 5.432261 5.185402 2.435587 6.690305 6.376195 7.044537 0.000000 6.570646 7.574451 1.468917 4.948641 5.412080 6.693460 4.282980 5.116829 6.510888 2.879428 5.475038 4.903061 2.454039 3.729482 7.093052 0.000000 3.194068 4.283331 5.396509 2.657552 1.108083 2.204548 2.158037 3.090565 3.141282 2.993300 2.105410 4.354748 4.267913 4.820233 4.442060 5.551630 0.000000 3.490351 2.798118 6.971218 4.403920 2.229123 1.103361 3.284165 3.251211 2.187457 4.624960 3.309586 4.593447 5.631582 5.622854 4.916847 7.470263 2.388970 0.000000 2.302992 2.868355 6.743817 3.953726 2.207244 1.103585 3.130456 3.116734 2.170250 4.434553 2.699384 4.434310 5.420253 5.425851 3.694779 7.242476 3.018750 1.776158 0.000000 4.186114 5.763921 2.796040 2.587197 2.910857 4.333531 2.171378 3.447502 4.548829 1.093600 2.961580 3.963814 2.208319 3.485666 4.922677 2.592925 3.064282 5.067460 4.881985 0.000000 6.197313 2.958684 4.556645 6.497356 4.610322 4.343858 3.447273 2.180148 2.899069 3.964946 5.745311 1.094780 3.454056 2.181416 7.465926 5.874108 5.194971 5.012682 4.880054 5.058303 0.000000 7.007450 5.289522 2.540891 6.557505 5.434557 5.860826 3.906818 3.437133 4.784702 3.454579 6.257548 2.186767 2.168506 1.093964 8.032654 4.007995 5.891520 6.649579 6.446823 4.367579 2.548789 0.000000 2.131473 6.770186 6.731237 2.746437 4.148688 4.829697 4.714200 5.618299 5.761924 4.938344 2.742002 6.597298 6.010952 6.762757 1.102626 6.500154 4.846732 5.598471 4.309511 4.613079 7.418370 7.680654 0.000000 2.059532 6.550447 8.095065 3.794007 4.498958 4.648727 5.415876 6.065041 5.751598 6.040444 3.311057 7.202378 7.164895 7.686076 1.098525 8.041418 5.205229 5.222642 3.831284 5.894249 7.866021 8.654849 1.816808 0.000000 2.133042 7.079299 7.706553 2.683441 4.150084 4.786429 5.197945 6.190310 6.073840 5.608191 2.714078 7.390031 6.895764 7.690784 1.102492 7.384251 4.534672 5.236496 4.315617 5.174144 8.221328 8.704079 1.798586 1.818096 0.000000 6.546294 7.604686 2.133599 4.704678 5.181481 6.548189 4.218083 5.181845 6.498571 2.868488 5.313139 5.143853 2.780456 4.104189 7.127543 1.106435 5.102090 7.197503 7.200434 2.389171 6.152099 4.509693 6.657515 8.134293 7.281783 0.000000 7.617252 8.533802 2.050129 5.974314 6.509031 7.770604 5.345624 6.088632 7.516712 3.950509 6.549647 5.713144 3.325415 4.425410 8.065014 1.099297 6.636033 8.551006 8.312990 3.686461 6.606445 4.459843 7.402214 9.005867 8.349658 1.805671 0.000000 5.944199 7.592892 2.133581 4.344201 5.180565 6.500549 4.203675 5.164774 6.476663 2.858759 4.957486 5.131435 2.773098 4.096796 6.288782 1.106351 5.440890 7.345043 6.903550 2.378522 6.139562 4.506222 5.600890 7.230839 6.590059 1.809116 1.806156 0.000000 C12H12O4 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 0 208.12599999999992 AuxInfo=1/0/N:16,15,14,12,10,6,13,8,7,5,9,11,2,4,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s7;s1s4s5;s8;s3s10;s12s13;s1;s3;s5;s6;s6;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6239803 0.4216951 0.2711218 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= 7260 NPrTT= 37500 LenC2= 6621 LenP2D= 22242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.132221653596 -763.998156017452 0.134065636143 -764.303578386743 -0.305422369291 -764.327521723020 -0.023943336277 -764.408597042433 -0.081075319413 -764.414335208447 -0.005738166014 -764.415583656630 -0.001248448183 -764.415710295567 -0.000126638937 -764.415726850500 -0.000016554932 -764.415729047261 -0.000002196762 -764.415785242335 -0.000056195074 -764.415785372341 -0.000000130005 -764.415785457987 -0.000000085646 -764.415785590219 -0.000000132233 -764.415785607574 -0.000000017354 -764.415785608843 -0.000000001269 -764.415785608921 -0.000000000078 -764.415785608926 -0.000000000005 -764.415785608908 0.000000000018 -764.415785609 19 7.608535179759e+02 -3.908823433351e+03 1.322251085658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 3.72D+02 1.32D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.29D+02 2.28D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 5.77D-01 6.86D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 2.93D-04 1.37D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 6.89D-08 2.26D-05. 9 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 1.01D-11 3.27D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 2.40D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.693 21.064 168.413 -6.450 8.946 86.605 322.533 78.183 351.787 -17.566 38.255 148.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442.400S 2018-04-18T08:06:08.000+02:00 -18.82391 -18.80960 -18.77343 -18.74582 -10.04344 -9.98516 -9.98221 -9.96229 -9.96115 -9.94402 -9.93861 -9.92290 -9.91924 -9.91795 -9.91482 -9.90787 -1.02375 -0.98569 -0.94414 -0.93969 -0.81020 -0.75711 -0.70283 -0.69036 -0.67426 -0.64427 -0.62720 -0.56766 -0.54989 -0.51947 -0.50552 -0.47854 -0.46598 -0.45264 -0.43566 -0.42961 -0.42498 -0.41687 -0.40659 -0.40244 -0.38986 -0.38251 -0.37118 -0.35812 -0.35494 -0.35379 -0.34371 -0.33807 -0.32152 -0.32083 -0.30877 -0.29285 -0.27959 -0.27269 -0.24618 -0.23706 -0.20973 -0.19503 -0.08616 -0.06325 -0.04914 0.00236 0.02658 0.03252 0.07915 0.08126 0.08745 0.09856 0.10010 0.11515 0.13151 0.14163 0.14341 0.14719 0.15648 0.15984 0.16100 0.16353 0.17437 0.18172 0.18940 0.20348 0.20593 0.21340 0.22044 0.22962 0.23179 0.24271 0.24659 0.25918 0.26786 0.27751 0.28034 0.28682 0.29165 0.30763 0.31882 0.32189 0.33013 0.33305 0.34400 0.35290 0.35828 0.37343 0.37853 0.38697 0.39580 0.39827 0.40758 0.42186 0.42891 0.44170 0.45898 0.46114 0.47518 0.48250 0.49896 0.51103 0.51263 0.52576 0.54408 0.56039 0.56855 0.60843 0.63219 0.64101 0.66668 0.70035 0.70500 0.71283 0.72976 0.74768 0.77649 0.79496 0.80712 0.81957 0.82363 0.84100 0.85056 0.85328 0.89244 0.92776 0.96198 0.97170 0.97749 0.98952 1.00559 1.01892 1.03920 1.04412 1.04696 1.06572 1.07292 1.09451 1.10144 1.12610 1.15800 1.16802 1.20124 1.24607 1.31651 1.33981 1.44052 1.48838 1.65821 1.68384 1.71223 1.77878 22.25850 22.44932 22.49077 22.50047 22.50930 22.56366 22.58912 22.61157 22.67464 22.69825 22.71494 22.79402 41.48650 41.53373 41.54492 41.56158 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.258502 -0.202491 -0.256288 -0.258479 -0.318251 -0.560970 0.320294 0.146493 -0.016684 -0.525840 0.244591 -0.350700 0.346187 -0.353129 -0.500779 -0.536451 0.281004 0.248088 0.289812 0.290938 0.275770 0.258799 0.244361 0.237357 0.245502 0.229411 0.248680 0.231277 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 O O O O C C C C C C C C C C C C -0.258502 -0.202491 -0.256288 -0.258479 -0.037247 -0.023070 0.320294 0.146493 -0.016684 -0.234902 0.244591 -0.074929 0.346187 -0.094330 0.226441 0.172916 0.00000 1.51580948e-02 -1.89016281e+00 -1.45752876e-02 1.77693119e+02 2.10635685e+01 1.68413160e+02 -6.44984414e+00 8.94572598e+00 8.66050872e+01 -7.7990 -4.1771 0.0005 0.0006 0.0008 1.3965 19.5326 42.1042 71.3638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0187 42.0787 71.3459 78.7611 93.1226 137.4999 159.0010 163.8262 194.3983 216.9190 240.6895 266.3027 288.1976 305.0383 372.4484 430.4878 440.2838 474.3016 505.0496 527.5165 562.9258 588.5317 618.2267 650.9476 708.6755 714.2461 737.4989 792.2776 801.1398 844.2000 884.3281 891.5518 932.4559 977.5168 982.3064 987.8929 1026.9275 1048.6088 1079.0132 1111.4077 1113.5240 1141.5076 1144.4086 1154.8277 1157.5303 1184.5484 1214.8849 1227.3438 1254.9572 1270.3450 1275.7863 1289.5588 1395.1809 1422.1819 1430.1828 1437.6725 1445.6163 1452.7187 1462.0149 1467.7243 1470.8362 1479.8086 1590.6535 1605.9316 1621.9711 1635.3959 2970.8910 2995.3725 3008.6809 3030.3924 3063.1061 3090.0279 3112.6796 3133.8704 3150.7052 3154.5773 3163.8098 3174.0559 4.2969 3.5859 2.9960 1.8397 2.4860 4.6084 3.0648 3.3891 3.3783 1.4475 3.4148 6.5180 3.5727 3.9061 9.1108 3.5004 4.7673 4.9214 5.2753 2.5321 5.8959 4.6600 3.8247 5.5921 5.7649 4.6154 5.0285 4.4357 4.4406 1.4884 1.8863 2.6260 3.0355 2.3413 3.8983 2.1646 5.0029 2.4146 2.5708 1.2611 1.2674 1.3866 1.4588 1.4007 1.4520 1.6963 3.0772 1.8351 1.4957 2.4063 2.1692 1.5221 6.9318 1.1951 1.6048 1.1477 2.0967 1.0509 1.0513 1.0492 1.2069 2.1953 8.3585 7.5068 10.0188 10.9166 1.0324 1.0823 1.0293 1.0609 1.1044 1.1014 1.1048 1.1005 1.0889 1.1051 1.0917 1.0970 0.0009 0.0037 0.0090 0.0067 0.0127 0.0513 0.0457 0.0536 0.0752 0.0401 0.1166 0.2723 0.1748 0.2141 0.7446 0.3822 0.5445 0.6523 0.7928 0.4152 1.1008 0.9510 0.8613 1.3961 1.7058 1.3872 1.6114 1.6404 1.6792 0.6250 0.8692 1.2298 1.5550 1.3181 2.2163 1.2447 3.1085 1.5643 1.7635 0.9178 0.9259 1.0645 1.1257 1.1006 1.1463 1.4023 2.6759 1.6287 1.3879 2.2879 2.0802 1.4914 7.9498 1.4242 1.9340 1.3977 2.5817 1.3067 1.3239 1.3317 1.5383 2.8324 12.4603 11.4067 15.5293 17.2022 5.3689 5.7215 5.4898 5.7399 6.1050 6.1960 6.3065 6.3677 6.3686 6.4797 6.4381 6.5117 2.3064 3.6558 0.1789 0.4291 1.4799 9.9953 2.2446 4.3120 5.4158 1.4422 0.7599 14.1161 1.6077 6.6355 8.2122 3.4092 9.6213 9.4982 5.5948 5.0331 3.1400 9.4049 0.9205 13.3481 10.0536 4.6820 0.7901 1.7879 6.9434 52.0646 22.4064 14.9736 7.4853 30.6606 40.3167 32.4269 48.2035 7.5538 66.6957 0.1681 0.6176 24.7177 46.0823 6.6266 8.2961 103.2869 203.1454 71.0001 47.2547 149.5595 106.1015 5.8162 4.8607 21.8762 0.8628 2.5672 34.3352 15.1385 12.3512 15.0034 70.1934 21.9893 64.0476 273.6750 377.5900 82.3299 52.3258 4.3376 30.4130 9.1485 38.5874 6.2875 23.1512 23.0026 1.0419 12.4444 1.8564 7.7276 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.18 -0.03 -0.12 -0.03 0.01 0.01 -0.05 0.02 -0.06 -0.12 -0.01 0.23 0.00 -0.01 0.08 0.00 -0.01 0.10 -0.01 -0.01 0.04 -0.03 0.01 0.00 -0.02 0.00 0.03 -0.02 0.00 0.02 0.00 -0.02 0.08 -0.04 0.02 -0.06 -0.04 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