Gaussian 09 GINC-KIMIK2121 CBGUSER 000156273 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11216.inp" -scrdir="/scratch/" chk=000156273.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156273 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 3 6 4 11 7 12 13 6 9 14 15 16 8 17 18 10 19 20 21 22 23 24 25 26 1.4345 1.4304 1.434 1.4274 1.5165 1.0957 1.5299 1.0977 1.0968 1.5095 1.5137 1.0967 1.0958 1.0932 1.5285 1.0966 1.0968 1.5203 1.0962 1.0963 1.0955 1.0952 1.0939 1.0947 1.0947 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 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 3 3 1 1 1 2 2 4 3 3 3 7 7 12 1 1 1 6 6 9 2 2 2 5 5 15 4 4 4 8 8 17 7 7 7 10 10 19 5 5 5 21 21 22 8 8 8 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 2 4 11 4 11 11 7 12 13 12 13 13 6 9 14 9 14 14 5 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 104.6269 104.1536 109.9411 109.939 108.1767 109.3974 108.4642 110.8971 111.6333 109.6132 109.5641 109.1649 110.4511 106.2667 103.0876 110.6172 107.5189 113.9968 110.7557 110.4629 102.8532 108.0509 110.5317 112.5098 113.3191 109.3088 111.4645 110.1292 109.4299 109.1208 109.4704 107.1243 111.4982 109.8442 109.8692 109.2341 109.0697 107.2232 111.0941 110.3058 111.2421 106.5383 108.7854 108.7295 111.0141 110.9948 110.2579 108.3089 108.0785 108.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 9 9 9 14 14 14 1 1 1 6 6 6 14 14 14 4 4 4 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 4 11 6 9 14 1 4 11 5 15 16 7 12 13 7 12 13 7 12 13 8 17 18 8 17 18 8 17 18 2 15 16 2 15 16 2 15 16 21 22 23 21 22 23 21 22 23 10 19 20 10 19 20 10 19 20 24 25 26 24 25 26 24 25 26 -9.6773 110.8163 -127.9539 29.582 151.8287 -87.4775 -15.6338 -136.454 102.4652 33.1308 -86.037 154.3973 59.4627 -61.6179 -177.8634 -179.7159 59.2035 -57.0419 -60.122 178.7973 62.5519 178.5774 -60.1584 57.3467 -60.0816 61.1825 178.6877 56.412 177.6762 -64.8187 -39.6204 76.3938 -158.9672 -159.5679 -43.5537 81.0852 75.126 -168.8598 -44.2208 -56.7368 61.1713 -178.0867 58.877 176.7852 -62.4729 -175.6619 -57.7538 62.9882 -178.6213 60.143 -57.576 59.5291 -61.7066 -179.4256 -57.4142 -178.6499 63.6311 60.2945 -60.2276 -179.9614 -178.1153 61.3626 -58.3712 -61.2161 178.2618 58.528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4041 LenP2D= 13924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00332 0.00354 0.00401 0.00413 0.00492 0.00723 0.03562 0.03576 0.03660 0.04022 0.04687 0.04871 0.04899 0.04930 0.05119 0.05432 0.05547 0.05628 0.05697 0.05836 0.05911 0.07060 0.08327 0.08377 0.08434 0.08572 0.09589 0.11100 0.11344 0.12196 0.12238 0.12272 0.14046 0.15797 0.15928 0.16001 0.16017 0.16042 0.16149 0.17739 0.20227 0.21814 0.21918 0.21984 0.24332 0.28466 0.29598 0.29690 0.30497 0.30769 0.31840 0.33648 0.33953 0.34010 0.34040 0.34056 0.34089 0.34105 0.34140 0.34190 0.34209 0.34250 0.34270 0.34289 0.34313 0.34384 0.35034 0.35725 0.36355 0.37230 0.40696 RFO step: Lambda=-8.32390484D-08. 1 2 3 0.00187321 0.00000394 0.00000000 0.00004489 0.00004485 0.00004485 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 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 D66 2.81488 2.82386 2.77391 2.78824 2.87701 2.10428 2.91918 2.09007 2.09423 2.92426 2.88953 2.09395 2.09923 2.07991 2.91982 2.09275 2.09832 2.91738 2.09569 2.09665 2.08688 2.08481 2.09103 2.09103 2.09067 2.08928 1.88517 1.82537 1.85285 1.94287 1.86777 1.91790 1.91743 1.96137 1.96423 1.88423 1.88396 1.92971 1.92157 1.87735 1.80064 1.91081 1.87592 2.00984 1.92393 1.93391 1.80968 1.93137 1.86994 1.93236 1.99173 1.92451 1.96368 1.90269 1.91400 1.91459 1.90560 1.86043 1.96817 1.90393 1.90852 1.91265 1.91210 1.85501 1.92982 1.92713 1.93106 1.88843 1.89945 1.88678 1.93715 1.93620 1.94647 1.87772 1.88147 1.88209 0.20196 2.28860 -1.84524 0.20563 2.35382 -1.82755 -0.54904 -2.65193 1.46470 0.67312 -1.39937 2.78517 1.13614 -0.99837 -3.02298 -3.09951 1.04918 -0.97544 -0.95870 -3.09320 1.16537 -3.11756 -0.98964 1.04116 -1.00894 1.11899 -3.13340 1.06306 -3.09220 -1.06140 -0.53640 1.53541 -2.56430 -2.61731 -0.54549 1.63797 1.46240 -2.74896 -0.56550 -1.06221 1.02715 3.11526 0.95653 3.04589 -1.14919 -3.12831 -1.03894 1.04917 -3.12916 1.02470 -0.99725 1.03286 -1.09647 -3.11842 -0.99993 -3.12925 1.13198 1.05592 -1.03072 -3.12907 -3.10286 1.09369 -1.00466 -1.07397 3.12258 1.02423 -0.00008 0.00007 0.00007 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00089 0.00036 0.00029 -0.00016 0.00012 0.00010 -0.00005 0.00006 -0.00003 0.00031 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00008 0.00004 -0.00023 0.00071 0.00013 -0.00053 -0.00010 0.00005 0.00005 -0.00006 -0.00001 0.00005 -0.00009 0.00014 0.00038 -0.00076 -0.00013 0.00031 0.00001 0.00074 -0.00031 0.00016 -0.00005 -0.00026 -0.00023 0.00001 0.00011 -0.00005 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 0.00002 0.00004 -0.00003 0.00001 0.00014 -0.00008 0.00001 -0.00003 -0.00011 0.00007 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00242 0.00247 0.00267 -0.00380 -0.00366 -0.00390 0.00008 0.00027 0.00067 -0.00251 -0.00271 -0.00236 0.00189 0.00184 0.00194 0.00187 0.00182 0.00193 0.00121 0.00116 0.00127 0.00016 0.00023 0.00024 0.00026 0.00033 0.00034 0.00017 0.00024 0.00025 0.00380 0.00384 0.00328 0.00331 0.00334 0.00279 0.00314 0.00317 0.00262 -0.00084 -0.00084 -0.00080 -0.00048 -0.00048 -0.00044 -0.00015 -0.00014 -0.00010 0.00018 0.00016 0.00015 0.00005 0.00002 0.00002 0.00010 0.00008 0.00007 -0.00076 -0.00078 -0.00080 -0.00078 -0.00080 -0.00081 -0.00076 -0.00078 -0.00079 -0.00011 0.00003 0.00011 0.00004 -0.00009 0.00003 0.00002 0.00000 0.00001 0.00008 -0.00010 0.00002 0.00003 0.00000 0.00003 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00007 -0.00004 -0.00004 -0.00009 0.00003 0.00006 0.00004 -0.00001 -0.00007 -0.00006 0.00008 0.00004 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00006 -0.00001 0.00003 0.00003 0.00000 0.00006 -0.00013 0.00004 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00007 -0.00001 -0.00007 0.00002 0.00001 0.00006 0.00000 -0.00005 -0.00004 -0.00002 0.00004 -0.00005 0.00003 0.00001 0.00001 0.00001 0.00000 0.00042 0.00042 0.00038 -0.00043 -0.00049 -0.00044 -0.00023 -0.00014 -0.00019 -0.00004 0.00009 0.00005 -0.00040 -0.00037 -0.00039 -0.00047 -0.00043 -0.00045 -0.00038 -0.00035 -0.00036 -0.00046 -0.00052 -0.00055 -0.00056 -0.00061 -0.00065 -0.00052 -0.00057 -0.00061 0.00028 0.00024 0.00018 0.00030 0.00026 0.00019 0.00032 0.00028 0.00021 -0.00024 -0.00025 -0.00023 -0.00027 -0.00027 -0.00025 -0.00030 -0.00031 -0.00028 -0.00034 -0.00029 -0.00033 -0.00029 -0.00023 -0.00028 -0.00028 -0.00022 -0.00027 -0.00036 -0.00036 -0.00039 -0.00034 -0.00034 -0.00036 -0.00035 -0.00036 -0.00038 -0.00096 0.00041 0.00040 -0.00015 0.00003 0.00013 -0.00002 0.00006 -0.00002 0.00036 -0.00011 -0.00002 0.00008 0.00001 0.00004 0.00003 0.00003 0.00003 0.00001 0.00001 0.00009 0.00003 -0.00003 0.00002 0.00002 0.00002 0.00041 0.00022 0.00015 -0.00039 0.00073 0.00013 -0.00052 -0.00008 -0.00002 -0.00001 0.00002 0.00003 0.00006 -0.00008 0.00026 0.00033 -0.00075 -0.00021 0.00028 0.00006 0.00086 -0.00033 0.00018 -0.00016 -0.00027 -0.00022 0.00003 0.00007 -0.00004 -0.00004 0.00001 -0.00004 -0.00003 0.00004 0.00001 -0.00003 -0.00001 0.00002 0.00020 -0.00008 -0.00004 -0.00007 -0.00014 0.00012 -0.00004 0.00006 0.00000 0.00000 -0.00002 0.00000 0.00284 0.00287 0.00301 -0.00425 -0.00418 -0.00437 -0.00018 0.00012 0.00049 -0.00246 -0.00260 -0.00225 0.00143 0.00141 0.00150 0.00146 0.00144 0.00153 0.00083 0.00081 0.00091 -0.00030 -0.00028 -0.00031 -0.00030 -0.00029 -0.00031 -0.00035 -0.00034 -0.00036 0.00406 0.00408 0.00344 0.00359 0.00362 0.00298 0.00345 0.00347 0.00283 -0.00113 -0.00114 -0.00107 -0.00071 -0.00071 -0.00064 -0.00045 -0.00045 -0.00038 -0.00016 -0.00013 -0.00018 -0.00024 -0.00021 -0.00026 -0.00018 -0.00015 -0.00020 -0.00112 -0.00114 -0.00118 -0.00112 -0.00114 -0.00117 -0.00111 -0.00113 -0.00117 2.81392 2.82428 2.77431 2.78809 2.87704 2.10441 2.91915 2.09013 2.09421 2.92462 2.88942 2.09393 2.09931 2.07991 2.91987 2.09278 2.09836 2.91742 2.09570 2.09666 2.08697 2.08485 2.09101 2.09105 2.09069 2.08930 1.88558 1.82559 1.85300 1.94248 1.86849 1.91803 1.91691 1.96128 1.96421 1.88423 1.88398 1.92974 1.92162 1.87726 1.80091 1.91113 1.87517 2.00963 1.92421 1.93397 1.81054 1.93104 1.87012 1.93220 1.99146 1.92429 1.96371 1.90277 1.91397 1.91454 1.90561 1.86039 1.96814 1.90397 1.90853 1.91262 1.91210 1.85504 1.93002 1.92705 1.93102 1.88836 1.89931 1.88690 1.93711 1.93627 1.94647 1.87772 1.88144 1.88209 0.20480 2.29147 -1.84223 0.20138 2.34964 -1.83192 -0.54923 -2.65181 1.46519 0.67066 -1.40197 2.78291 1.13757 -0.99695 -3.02148 -3.09805 1.05062 -0.97390 -0.95786 -3.09238 1.16628 -3.11786 -0.98992 1.04085 -1.00924 1.11870 -3.13371 1.06271 -3.09254 -1.06176 -0.53234 1.53949 -2.56086 -2.61372 -0.54188 1.64095 1.46585 -2.74549 -0.56267 -1.06335 1.02602 3.11419 0.95582 3.04518 -1.14983 -3.12875 -1.03939 1.04878 -3.12932 1.02457 -0.99743 1.03262 -1.09668 -3.11868 -1.00010 -3.12940 1.13178 1.05479 -1.03186 -3.13025 -3.10398 1.09255 -1.00584 -1.07509 3.12144 1.02306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.008191 0.001873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.659255e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 3 6 4 11 7 12 13 6 9 14 15 16 8 17 18 10 19 20 21 22 23 24 25 26 1.4896 1.4943 1.4679 1.4755 1.5225 1.1135 1.5448 1.106 1.1082 1.5475 1.5291 1.1081 1.1109 1.1006 1.5451 1.1074 1.1104 1.5438 1.109 1.1095 1.1043 1.1032 1.1065 1.1065 1.1063 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 1 1 1 2 2 4 3 3 3 7 7 12 1 1 1 6 6 9 2 2 2 5 5 15 4 4 4 8 8 17 7 7 7 10 10 19 5 5 5 21 21 22 8 8 8 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 2 4 11 4 11 11 7 12 13 12 13 13 6 9 14 9 14 14 5 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 108.0125 104.5862 106.1603 111.3183 107.0152 109.8876 109.8606 112.3782 112.5422 107.9586 107.9428 110.564 110.0976 107.564 103.1693 109.4811 107.4825 115.1556 110.2332 110.8048 103.6868 110.6592 107.1397 110.7158 114.1177 110.2663 112.5108 109.0163 109.6643 109.6978 109.1827 106.5945 112.7678 109.0873 109.3502 109.5866 109.5555 106.2845 110.5706 110.4162 110.6417 108.199 108.8302 108.1046 110.9907 110.9362 111.5243 107.5853 107.8001 107.8358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 9 9 9 14 14 14 1 1 1 6 6 6 14 14 14 4 4 4 17 17 17 18 18 18 7 7 7 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 4 11 6 9 14 1 4 11 5 15 16 7 12 13 7 12 13 7 12 13 8 17 18 8 17 18 8 17 18 2 15 16 2 15 16 2 15 16 21 22 23 21 22 23 21 22 23 10 19 20 10 19 20 10 19 20 24 25 26 24 25 26 24 25 11.5712 131.1269 -105.7242 11.7817 134.8638 -104.7107 -31.4579 -151.9445 83.9209 38.567 -80.1782 159.5782 65.0958 -57.2022 -173.204 -177.5886 60.1134 -55.8884 -54.9293 -177.2272 66.771 -178.6233 -56.7021 59.654 -57.8078 64.1133 -179.5305 60.9087 -177.1701 -60.814 -30.7336 87.9727 -146.9238 -149.9608 -31.2545 93.849 83.7896 -157.5041 -32.4006 -60.8603 58.8515 178.4913 54.805 174.5168 -65.8435 -179.2388 -59.527 60.1127 -179.2875 58.7111 -57.1381 59.1786 -62.8229 -178.6721 -57.2916 -179.293 64.8578 60.4995 -59.0559 -179.2823 -177.781 62.6636 -57.5628 -61.5342 178.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348884 0.000000 1.434500 1.433991 0.000000 2.416857 2.408422 1.516478 0.000000 1.430396 2.296649 2.267186 3.271004 0.000000 2.302716 1.427368 2.257144 3.472799 1.509508 0.000000 2.914685 3.773059 2.520097 1.529885 4.115225 4.657911 0.000000 4.331338 4.935719 3.877239 2.527471 5.388657 5.927469 1.528470 0.000000 2.421151 3.663564 3.578989 4.662945 1.513657 2.535395 5.256320 6.572458 0.000000 5.274204 6.251551 5.039668 3.879859 6.458126 7.149357 2.520073 1.520315 7.455091 0.000000 2.058892 2.062086 1.095719 2.164644 3.056243 2.855482 2.779814 4.188750 4.133550 5.181480 0.000000 2.682991 2.653621 2.149895 1.097658 3.156831 3.520606 2.155919 2.761781 4.573096 4.177095 3.067964 0.000000 3.361993 2.635590 2.148653 1.096831 4.104464 3.955327 2.171685 2.752275 5.552357 4.164823 2.512861 1.755666 0.000000 2.047706 2.676703 2.720036 3.247941 1.096663 2.157451 4.132840 5.176537 2.157426 6.308925 3.710094 2.769058 4.091557 0.000000 2.716245 2.051213 2.702346 4.129084 2.178513 1.095800 5.180131 6.560584 2.717167 7.689785 2.901204 4.393191 4.556568 3.079789 0.000000 3.270415 2.080180 3.197016 4.196858 2.186391 1.093242 5.500490 6.644184 3.005404 7.945959 3.863917 4.030600 4.572598 2.452962 1.785553 0.000000 2.585759 4.089178 2.772281 2.167407 3.794872 4.665095 1.096561 2.153297 4.712175 2.750474 3.135837 2.499590 3.078478 3.795977 5.182901 5.528495 0.000000 3.248032 4.060339 2.739504 2.158713 4.589259 4.979143 1.096848 2.157990 5.637215 2.739202 2.545433 3.061832 2.531949 4.834272 5.290754 5.921063 1.764601 0.000000 4.504838 5.080583 4.184876 2.771675 5.342002 5.977988 2.162256 1.096178 6.530435 2.147318 4.735803 2.552589 3.087243 4.912017 6.751940 6.563333 2.496086 3.065956 0.000000 4.914459 5.045238 4.156988 2.751718 5.928054 6.217504 2.162648 1.096276 7.225846 2.145286 4.365253 3.087890 2.520835 5.744471 6.829385 6.885441 3.062918 2.514575 1.764957 0.000000 2.674303 3.909924 3.753077 5.033128 2.164487 2.801614 5.539527 6.967495 1.095543 7.768988 4.021738 5.165025 5.869668 3.073281 2.543406 3.425063 5.031838 5.713463 7.084338 7.585692 0.000000 2.696065 4.418361 4.056318 4.918918 2.154354 3.474687 5.240181 6.471578 1.095211 7.190515 4.632318 4.763951 5.918222 2.483911 3.737128 3.969680 4.501582 5.679350 6.374288 7.256308 1.755789 0.000000 3.374341 4.142070 4.371560 5.430753 2.165093 2.830486 6.176249 7.430299 1.093910 8.389294 4.987035 5.208073 6.252323 2.530472 3.031390 2.901202 5.672879 6.619627 7.291400 8.047187 1.780084 1.779192 0.000000 5.503149 6.455865 5.184576 4.193494 6.804792 7.393777 2.782466 2.168688 7.766602 1.094659 5.092467 4.731049 4.380434 6.820536 7.797828 8.271193 3.118928 2.548528 3.066008 2.501139 7.934112 7.556100 8.757421 0.000000 5.138429 6.484535 5.207408 4.207333 6.298248 7.193086 2.781681 2.168510 7.120395 1.094742 5.415152 4.399552 4.731975 6.132490 7.730137 8.004530 2.559847 3.095544 2.504271 3.064519 7.453159 6.708250 8.064673 1.774725 0.000000 6.257044 7.086689 5.963926 4.680373 7.369244 8.038806 3.470684 2.159025 8.407295 1.094440 6.152822 4.848606 4.829366 7.118390 8.639427 8.770517 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1.13098 1.14289 1.16394 1.20536 1.22676 1.25267 1.27483 1.31350 1.33130 1.44190 1.73501 1.84259 22.45390 22.49189 22.56364 22.59592 22.63041 22.63637 22.67872 22.69244 41.54334 41.57803 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76564 -18.76501 -9.98195 -9.95100 -9.94168 -9.88888 -9.87996 -9.87857 -9.87632 -9.86965 -1.01452 -0.91983 -0.74145 -0.71177 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13234 0.85935 0.94443 0.90613 1.11566 1.07032 1.25652 0.31067 0.28838 0.36943 1.13233 0.85936 0.94505 0.90008 0.97915 1.14279 1.32049 0.15806 0.36646 0.43462 1.17451 0.81387 0.76690 0.49845 0.85434 0.69170 0.96482 0.00019 0.07077 0.19011 1.17425 0.81413 0.73051 0.59335 0.87209 0.91448 0.90228 0.05656 0.17978 0.17383 1.17436 0.81410 0.75210 0.48608 0.78415 0.91290 0.89170 0.05770 0.04087 0.11969 1.17432 0.81412 0.75139 0.58386 0.81646 0.84166 0.97615 0.09155 0.08536 0.20930 1.17426 0.81426 0.72572 0.59555 0.86847 0.91001 0.89960 0.04776 0.16452 0.15002 1.17426 0.81426 0.72635 0.58734 0.86842 0.90430 0.90254 0.06051 0.15412 0.17108 1.17419 0.81431 0.72747 0.67962 0.90604 0.90158 0.93115 0.18472 0.17726 0.21687 1.17422 0.81433 0.72668 0.66938 0.90072 0.90644 0.91563 0.18142 0.19615 0.21555 0.52616 0.25544 0.51592 0.27115 0.51523 0.26864 0.52336 0.25523 0.51966 0.28004 0.51867 0.24665 0.51599 0.25923 0.51893 0.29423 0.51963 0.27810 0.51959 0.28226 0.51142 0.26233 0.51239 0.25037 0.51261 0.27524 0.51562 0.27238 0.51542 0.27147 0.51632 0.26686 -1.1552 -0.6256 0.5311 1.4170 -55.6989 -67.2503 -61.3985 2.9955 -1.2471 -2.2166 5.7503 -5.8011 0.0507 2.9955 -1.2471 -2.2166 -48.3455 -2.2968 -2.3508 -1.2300 4.2745 4.1931 -7.6914 4.4617 0.3093 -0.2563 -2452.9968 -460.1200 -150.1552 5.1028 -2.7716 11.9091 -2.8315 -0.1382 -2.7999 -496.3670 -430.5445 -104.2312 -1.6820 -1.0297 -3.6494 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364454 0.000000 1.489570 1.467888 0.000000 2.487084 2.448059 1.522450 0.000000 1.494325 2.377419 2.414214 3.599723 0.000000 2.383544 1.475474 2.328645 3.640590 1.547453 0.000000 3.057627 3.835260 2.550952 1.544762 4.473622 4.835083 0.000000 4.455906 5.017218 3.927576 2.569292 5.804356 6.151955 1.545105 0.000000 2.468825 3.727050 3.611271 4.890512 1.529072 2.596976 5.490800 6.899186 0.000000 5.450347 6.365115 5.123232 3.949703 6.889007 7.391720 2.572345 1.543812 7.783324 0.000000 2.104647 2.122566 1.113539 2.201975 3.026624 2.781649 2.802158 4.258987 3.887188 5.268294 0.000000 2.689776 2.673551 2.139976 1.106018 3.566373 3.763113 2.193131 2.812376 4.964864 4.258065 3.092518 0.000000 3.424693 2.639949 2.141389 1.108216 4.374119 4.048686 2.188823 2.830533 5.708800 4.259960 2.559202 1.786389 0.000000 2.110850 2.830382 3.019626 3.859508 1.108070 2.192818 4.790673 5.932637 2.183913 7.069935 3.861848 3.495393 4.660867 0.000000 2.879590 2.137191 2.756654 4.219652 2.201084 1.110864 5.267203 6.683523 2.691932 7.827076 2.762554 4.572410 4.546591 3.091270 0.000000 3.322708 2.084611 3.260579 4.382590 2.235599 1.100639 5.705335 6.910272 3.181017 8.232174 3.805220 4.309498 4.683337 2.448010 1.814509 0.000000 2.687018 4.134233 2.766469 2.174290 4.143514 4.847117 1.107435 2.183402 4.969868 2.814599 3.079793 2.546512 3.095747 4.419933 5.293602 5.750359 0.000000 3.456175 4.136253 2.800938 2.184871 4.886391 5.102415 1.110385 2.178939 5.750318 2.792837 2.594002 3.106932 2.530130 5.409554 5.309745 6.060227 1.778131 0.000000 4.564453 5.138998 4.206449 2.797723 5.780337 6.229825 2.176664 1.108990 6.945326 2.181994 4.781538 2.585219 3.168556 5.698476 6.916361 6.871371 2.527910 3.092076 0.000000 5.048216 5.121195 4.217094 2.789607 6.322265 6.414128 2.180450 1.109498 7.516486 2.181971 4.477462 3.117406 2.595565 6.481631 6.915428 7.112794 3.096937 2.539720 1.775072 0.000000 2.733036 3.894162 3.653883 5.053707 2.178124 2.826933 5.544035 7.041196 1.104330 7.842442 3.600435 5.357811 5.793531 3.102061 2.492903 3.578346 5.084672 5.586628 7.256469 7.612232 0.000000 2.714015 4.480634 4.101742 5.183678 2.175343 3.539466 5.537935 6.872042 1.103236 7.602760 4.421507 5.184250 6.128791 2.525909 3.733976 4.132012 4.823216 5.861437 6.860636 7.622459 1.788209 0.000000 3.437693 4.261661 4.458983 5.754038 2.180680 2.913360 6.493652 7.872257 1.106526 8.820442 4.775310 5.732504 6.505869 2.534739 2.981644 3.137569 6.009427 6.786074 7.851868 8.451558 1.797988 1.788921 0.000000 5.730296 6.586685 5.293498 4.274631 7.208780 7.610242 2.844233 2.198093 8.017774 1.106524 5.204689 4.821599 4.469444 7.544472 7.899004 8.519980 3.188780 2.611131 3.108254 2.544412 7.923788 7.891828 9.085927 0.000000 5.294491 6.592788 5.275134 4.273594 6.724620 7.444872 2.832024 2.197259 7.468484 1.106335 5.458468 4.489950 4.822904 6.870034 7.888643 8.309840 2.622532 3.142508 2.551095 3.107963 7.566111 7.140406 8.515009 1.785521 0.000000 6.428755 7.214501 6.061426 4.767587 7.828820 8.307857 3.536561 2.204125 8.782731 1.105598 6.267175 4.940929 4.956204 7.921094 8.800025 9.089471 3.826216 3.814008 2.526805 2.533635 8.894070 8.586820 9.797832 1.787374 1.787627 0.000000 3.0280617 0.5256199 0.4674985 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4004 LenP2D= 13737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.72D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.008534009974 -464.089495783903 -0.080961773929 -464.254926621350 -0.165430837447 -464.257016797605 -0.002090176255 -464.259814050290 -0.002797252685 -464.259879444118 -0.000065393828 -464.259883850496 -0.000004406377 -464.259884973252 -0.000001122756 -464.259852227838 0.000032745414 -464.259852321111 -0.000000093273 -464.259852319360 0.000000001751 -464.259852327702 -0.000000008343 -464.259852327897 -0.000000000194 -464.259852327926 -0.000000000029 -464.259852327928 -0.000000000002 -464.259852328 15 4.627338530309e+02 -2.225984827262e+03 7.276297120010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.54489314e-01 -2.46125015e-01 2.08964484e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005738952 -0.016879337 -0.017237512 0.004635031 0.023676641 0.012335749 0.041207883 0.016872574 -0.009673884 0.003231957 -0.001758021 0.000584332 -0.026106079 -0.018840271 0.013821006 -0.023980992 0.004437602 0.003126304 0.000919044 0.005102238 0.004330195 -0.000904835 -0.001371283 -0.003869806 0.002383123 -0.007060995 -0.002566556 0.005934723 -0.000896197 0.001999204 0.002275456 -0.001594352 -0.010895298 -0.004155168 -0.001210038 0.005917364 0.001619581 0.006760442 -0.002299217 -0.002389012 0.001654763 0.011271300 -0.009050832 -0.006051436 -0.007330535 -0.001434595 0.004389058 0.004396808 -0.003671772 -0.005390377 -0.000423913 0.001859858 0.000499935 -0.008339285 -0.002019595 -0.000015125 0.007908378 0.001176874 0.008164966 0.000729364 -0.001751958 0.002371955 -0.005763239 0.001478860 -0.005446650 0.002779977 -0.005342973 0.000258605 0.004351091 0.001596737 0.000436749 -0.007137914 -0.001118376 -0.007234277 -0.000251938 0.007868110 -0.000877167 0.002238024 0.041207883 0.009180802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.272021439603 -464.272761380770 -0.000739941167 -464.272759466960 0.000001913810 -464.272769063860 -0.000009596900 -464.272771368943 -0.000002305083 -464.272908491600 -0.000137122657 -464.272908612255 -0.000000120655 -464.272908635653 -0.000000023398 -464.272908664980 -0.000000029328 -464.272908666414 -0.000000001434 -464.272908666555 -0.000000000141 -464.272908666566 -0.000000000011 -464.272908666564 0.000000000003 -464.272908667 13 4.619159971114e+02 -2.196877585252e+03 7.137017075069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O 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 -18.770240 -18.758410 -9.987050 -9.955674 -9.949010 -9.892607 -9.888102 -9.885490 -9.884110 -9.876091 -0.977519 -0.889381 -0.732501 -0.704402 -0.662103 -0.623600 -0.579973 -0.544888 -0.522314 -0.507341 -0.457297 -0.439439 -0.414825 -0.406098 -0.379335 -0.376251 -0.368200 -0.361591 -0.353651 -0.339191 -0.326749 -0.318037 -0.300752 -0.287226 -0.284771 -0.279626 -0.275200 -0.267635 -0.218479 -0.200917 0.047265 0.059799 0.085057 0.097330 0.103003 0.111192 0.116228 0.123395 0.135935 0.136895 0.148606 0.154028 0.161820 0.166638 0.173690 0.177305 0.183213 0.185105 0.195683 0.200027 0.201105 0.215267 0.225228 0.237040 0.250772 0.254527 0.271260 0.278747 0.281268 0.286241 0.291416 0.312217 0.317225 0.324091 0.339440 0.349337 0.355148 0.369054 0.378027 0.387097 0.403395 0.421308 0.430510 0.442275 0.469817 0.490779 0.499354 0.519351 0.543327 0.593589 0.713130 0.793107 0.815789 0.825645 0.853739 0.869016 0.911081 0.928975 0.936526 0.970036 0.979840 1.004839 1.011605 1.016571 1.031764 1.057806 1.075580 1.079213 1.087021 1.112456 1.117002 1.131095 1.154823 1.182450 1.204047 1.231874 1.257502 1.300161 1.317193 1.445776 1.746335 1.791367 22.437524 22.484901 22.556422 22.580171 22.620530 22.628563 22.664055 22.680789 41.539864 41.556323 29.117197 29.117508 15.960582 15.960207 15.957755 15.956373 15.956153 15.959013 15.958315 15.957736 2.263358 2.761549 1.441182 1.439275 1.471909 1.524552 1.607412 1.484536 1.615546 1.296752 1.183379 1.227875 1.429678 1.001521 1.231084 1.241903 1.260004 1.203292 1.184304 1.243445 1.182146 1.221945 1.284495 1.622684 1.295914 1.482813 1.711079 1.677244 2.254190 2.212097 1.913881 2.094103 1.176661 1.202494 1.172690 1.271711 1.164089 1.171269 1.726137 1.175486 1.344440 1.397032 1.355656 1.352821 1.258089 1.089217 1.185102 0.901635 1.363443 0.945695 1.298869 1.433318 1.540073 1.443927 1.667957 1.482320 1.718477 1.634563 1.284330 1.536328 1.516089 1.281647 1.275951 1.424130 1.619738 1.704653 1.998572 1.938435 1.612826 2.007512 1.716907 2.308365 2.079608 2.262747 1.819228 2.529128 2.535208 1.594369 1.675877 1.673732 2.314059 2.666843 2.684683 2.587686 2.957156 2.856058 3.062728 2.989742 2.896316 2.992345 2.975594 2.829018 2.967221 2.987521 2.757005 2.677244 2.672240 2.644754 2.574527 2.711004 2.669022 2.653733 2.627451 2.626357 2.649769 2.607231 2.873194 2.778062 2.949595 2.873018 5.133001 5.152903 57.405936 57.417246 57.409792 57.389758 57.399842 57.384012 57.383818 57.373125 105.842944 105.848257 4.619159971114D+02 PT1134.900S 2017-08-31T14:17:00.000+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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.253227 -0.238393 -0.025653 -0.411256 -0.033655 -0.344171 -0.350176 -0.363192 -0.713199 -0.700520 0.218402 0.212924 0.216130 0.221415 0.200301 0.234674 0.224779 0.186838 0.202268 0.198151 0.226251 0.237232 0.212148 0.211997 0.213112 0.216819 0.00000 -9.89261 -9.88810 -9.88549 -9.88411 -9.87609 -0.97752 -0.88938 -0.73250 -0.70440 -0.66210 -0.62360 -0.57997 -0.54489 -0.52231 -0.50734 -0.45730 -0.43944 -0.41483 -0.40610 -0.37933 -0.37625 -0.36820 -0.36159 -0.35365 -0.33919 -0.32675 -0.31804 -0.30075 -0.28723 -0.28477 -0.27963 -0.27520 -0.26764 -0.21848 -0.20092 0.04726 0.05980 0.08506 0.09733 0.10300 0.11119 0.11623 0.12340 0.13594 0.13690 0.14861 0.15403 0.16182 0.16664 0.17369 0.17731 0.18321 0.18510 0.19568 0.20003 0.20111 0.21527 0.22523 0.23704 0.25077 0.25453 0.27126 0.27875 0.28127 0.28624 0.29142 0.31222 0.31722 0.32409 0.33944 0.34934 0.35515 0.36905 0.37803 0.38710 0.40340 0.42131 0.43051 0.44227 0.46982 0.49078 0.49935 0.51935 0.54333 0.59359 0.71313 0.79311 0.81579 0.82565 0.85374 0.86902 0.91108 0.92897 0.93653 0.97004 0.97984 1.00484 1.01160 1.01657 1.03176 1.05781 1.07558 1.07921 1.08702 1.11246 1.11700 1.13109 1.15482 1.18245 1.20405 1.23187 1.25750 1.30016 1.31719 1.44578 1.74633 1.79137 22.43752 22.48490 22.55642 22.58017 22.62053 22.62856 22.66406 22.68079 41.53986 41.55632 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77024 -18.75841 -9.98705 -9.95567 -9.94901 -9.89261 -9.88810 -9.88549 -9.88411 -9.87609 -0.97752 -0.88938 -0.73250 -0.70440 -0.66210 -0.62360 -0.57997 -0.54489 -0.52231 -0.50734 -0.45730 -0.43944 -0.41483 -0.40610 -0.37933 -0.37625 -0.36820 -0.36159 -0.35365 -0.33919 -0.32675 -0.31804 -0.30075 -0.28723 -0.28477 -0.27963 -0.27520 -0.26764 -0.21848 -0.20092 0.04726 0.05980 0.08506 0.09733 0.10300 0.11119 0.11623 0.12340 0.13594 0.13690 0.14861 0.15403 0.16182 0.16664 0.17369 0.17731 0.18321 0.18510 0.19568 0.20003 0.20111 0.21527 0.22523 0.23704 0.25077 0.25453 0.27126 0.27875 0.28127 0.28624 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-0.01499 -0.01281 -0.00771 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13245 0.85929 0.94827 0.92225 1.02061 1.07333 1.29964 0.28588 0.33268 0.41964 1.13245 0.85927 0.95129 0.91685 0.94521 1.14037 1.31218 0.17363 0.38666 0.44237 1.17465 0.81391 0.76829 0.53003 0.85210 0.66668 0.93599 -0.00088 0.06940 0.18110 1.17427 0.81416 0.72893 0.60934 0.85693 0.90671 0.91176 0.03981 0.16281 0.18236 1.17450 0.81411 0.75139 0.50993 0.71453 0.88916 0.92805 0.04330 0.03240 0.15277 1.17443 0.81412 0.74910 0.61396 0.77876 0.84774 0.96193 0.09751 0.09968 0.20187 1.17430 0.81428 0.72426 0.61199 0.85785 0.90237 0.89588 0.05174 0.16279 0.15099 1.17431 0.81429 0.72493 0.60579 0.85556 0.89460 0.89935 0.05910 0.14744 0.17498 1.17424 0.81434 0.72840 0.68110 0.90210 0.89941 0.91533 0.18402 0.18455 0.20773 1.17426 0.81436 0.72487 0.68479 0.89251 0.89813 0.90849 0.18341 0.19729 0.21729 0.51751 0.28639 0.50996 0.27315 0.50966 0.28421 0.51813 0.26237 0.51333 0.29238 0.51493 0.25060 0.51155 0.26728 0.51326 0.30683 0.51414 0.28658 0.51412 0.29353 0.50857 0.27041 0.50860 0.25201 0.50783 0.28447 0.51094 0.27968 0.51073 0.27670 0.51141 0.27342 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.294041 -0.260286 0.008732 -0.387094 -0.010128 -0.339100 -0.346450 -0.350357 -0.691213 -0.695405 0.196103 0.216883 0.206128 0.219505 0.194291 0.234477 0.221170 0.179909 0.199281 0.192352 0.221019 0.239392 0.207706 0.209382 0.212574 0.215172 0.00000 -5.33460128e-01 -1.55614555e-01 -8.12510517e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3559 -0.3955 -0.2065 1.4275 -53.5672 -67.4510 -61.2119 2.6519 -0.8063 -1.5246 7.1762 -6.7077 -0.4685 2.6519 -0.8063 -1.5246 -51.8359 1.3206 -12.5188 -2.5818 4.3134 2.1022 -8.6294 4.1035 -3.7670 0.2046 -2651.1116 -458.6785 -142.5162 -19.1802 12.0992 -7.7528 -15.3264 19.2976 -10.9653 -529.9764 -469.4860 -104.3589 -6.1122 4.3525 -8.7530 0 -464.2729087 2.518E-9 3.505E-5 5.3353258,-4.9869868,-0.3483389,1.971609,-0.5994549,-1.1334677 C01 [X(C8H16O2)] -0.5334601 -0.1556146 -0.0812511 @ 0.000113168 0.000086883 -0.000004924 -0.000045427 0.000073582 -0.000077415 0.000016435 -0.000130190 0.000033348 0.000002809 -0.000028933 -0.000022097 -0.000126235 -0.000077717 -0.000046160 0.000017414 0.000022622 0.000088564 -0.000008732 0.000003377 0.000003949 -0.000004016 0.000015305 0.000010435 0.000000655 0.000042344 0.000043147 -0.000003157 -0.000011268 0.000010268 -0.000000435 0.000022335 -0.000023567 -0.000000398 0.000006912 0.000013691 0.000003072 0.000000517 0.000005799 0.000007277 0.000012978 0.000018723 0.000004729 -0.000001287 -0.000028608 -0.000009323 -0.000006200 -0.000018549 0.000002207 -0.000005372 0.000003218 -0.000002189 -0.000006054 -0.000009256 -0.000002261 -0.000000778 0.000007263 0.000006266 0.000001848 0.000001192 -0.000010604 -0.000009907 -0.000023586 0.000017926 -0.000004833 -0.000003726 0.000011129 0.000004182 -0.000003565 -0.000000122 -0.000006596 0.000000692 0.000002812 -0.000007091 0.000014313 0.000006999 0.000003341 0.000006853 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000156273 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22614.inp" -scrdir="/scratch/" chk=000156273-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 000156273 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000162 0.000044 0.031753 0.009940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.402715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.9869529703 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364454 0.000000 1.489570 1.467889 0.000000 2.487083 2.448059 1.522450 0.000000 1.494325 2.377420 2.414215 3.599723 0.000000 2.383544 1.475474 2.328645 3.640591 1.547453 0.000000 3.057627 3.835259 2.550952 1.544762 4.473622 4.835084 0.000000 4.455906 5.017218 3.927577 2.569292 5.804357 6.151955 1.545105 0.000000 2.468826 3.727050 3.611271 4.890512 1.529072 2.596975 5.490800 6.899186 0.000000 5.450347 6.365115 5.123232 3.949703 6.889008 7.391721 2.572345 1.543812 7.783324 0.000000 2.104647 2.122567 1.113539 2.201976 3.026624 2.781650 2.802158 4.258987 3.887188 5.268294 0.000000 2.689775 2.673551 2.139976 1.106019 3.566373 3.763113 2.193131 2.812377 4.964864 4.258065 3.092518 0.000000 3.424692 2.639948 2.141389 1.108217 4.374119 4.048686 2.188823 2.830534 5.708799 4.259960 2.559203 1.786389 0.000000 2.110850 2.830382 3.019626 3.859508 1.108071 2.192818 4.790673 5.932637 2.183913 7.069935 3.861849 3.495392 4.660867 0.000000 2.879590 2.137191 2.756654 4.219652 2.201084 1.110864 5.267203 6.683523 2.691932 7.827077 2.762554 4.572410 4.546591 3.091271 0.000000 3.322708 2.084612 3.260580 4.382590 2.235600 1.100639 5.705335 6.910272 3.181017 8.232174 3.805221 4.309498 4.683337 2.448011 1.814509 0.000000 2.687018 4.134233 2.766470 2.174290 4.143514 4.847118 1.107435 2.183402 4.969868 2.814599 3.079793 2.546512 3.095748 4.419933 5.293603 5.750360 0.000000 3.456175 4.136253 2.800939 2.184871 4.886392 5.102415 1.110385 2.178939 5.750318 2.792837 2.594002 3.106933 2.530130 5.409554 5.309745 6.060228 1.778132 0.000000 4.564452 5.138998 4.206449 2.797723 5.780337 6.229825 2.176664 1.108989 6.945325 2.181994 4.781538 2.585219 3.168556 5.698476 6.916361 6.871371 2.527909 3.092075 0.000000 5.048216 5.121196 4.217095 2.789607 6.322265 6.414129 2.180451 1.109498 7.516487 2.181970 4.477462 3.117407 2.595566 6.481631 6.915428 7.112795 3.096937 2.539720 1.775072 0.000000 2.733036 3.894162 3.653882 5.053707 2.178124 2.826932 5.544035 7.041196 1.104330 7.842442 3.600434 5.357810 5.793530 3.102061 2.492903 3.578346 5.084672 5.586628 7.256469 7.612232 0.000000 2.714015 4.480634 4.101741 5.183678 2.175343 3.539466 5.537934 6.872042 1.103237 7.602760 4.421506 5.184250 6.128790 2.525909 3.733977 4.132012 4.823216 5.861437 6.860636 7.622460 1.788209 0.000000 3.437693 4.261662 4.458983 5.754039 2.180681 2.913360 6.493653 7.872257 1.106526 8.820443 4.775311 5.732504 6.505869 2.534740 2.981645 3.137569 6.009428 6.786074 7.851868 8.451559 1.797988 1.788921 0.000000 5.730296 6.586685 5.293498 4.274631 7.208781 7.610243 2.844233 2.198092 8.017775 1.106523 5.204689 4.821599 4.469444 7.544472 7.899005 8.519980 3.188780 2.611132 3.108253 2.544411 7.923788 7.891828 9.085928 0.000000 5.294491 6.592788 5.275134 4.273593 6.724620 7.444872 2.832024 2.197259 7.468484 1.106335 5.458468 4.489950 4.822904 6.870034 7.888643 8.309841 2.622532 3.142508 2.551094 3.107963 7.566111 7.140405 8.515009 1.785522 0.000000 6.428755 7.214501 6.061426 4.767587 7.828821 8.307858 3.536561 2.204125 8.782731 1.105598 6.267175 4.940929 4.956204 7.921094 8.800025 9.089472 3.826215 3.814008 2.526805 2.533635 8.894070 8.586819 9.797833 1.787373 1.787626 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0280620 0.5256198 0.4674985 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= 4278 NPrTT= 21168 LenC2= 4004 LenP2D= 13737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.72D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.037727258090 -464.107325929546 -0.069598671456 -464.263759522328 -0.156433592782 -464.268927092016 -0.005167569688 -464.272758650205 -0.003831558189 -464.272883634170 -0.000124983965 -464.272890973357 -0.000007339187 -464.272892852966 -0.000001879609 -464.272948850147 -0.000055997181 -464.272949039154 -0.000000189008 -464.272949037102 0.000000002052 -464.272949065684 -0.000000028582 -464.272949067626 -0.000000001943 -464.272949067705 -0.000000000079 -464.272949067707 -0.000000000002 -464.272949067713 -0.000000000006 -464.272949068 16 4.619158293881e+02 -2.196877314611e+03 7.137015831850e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714891. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 8.25D+01 1.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.59D+01 6.20D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 2.73D-02 1.78D-02. 77 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 4.57D-06 1.91D-04. 33 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 1.26D-10 9.97D-07. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 4.44D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.976 -1.787 84.433 2.057 -0.158 77.027 149.161 -2.311 136.617 5.255 -1.178 128.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.600S 2017-08-31T14:20:19.000+02:00 -18.77024 -18.75842 -9.98705 -9.95568 -9.94902 -9.89261 -9.88810 -9.88549 -9.88411 -9.87609 -0.97752 -0.88938 -0.73250 -0.70440 -0.66210 -0.62360 -0.57997 -0.54489 -0.52232 -0.50734 -0.45730 -0.43944 -0.41483 -0.40610 -0.37934 -0.37625 -0.36820 -0.36159 -0.35365 -0.33919 -0.32675 -0.31804 -0.30075 -0.28723 -0.28477 -0.27963 -0.27520 -0.26764 -0.21848 -0.20092 0.04726 0.05980 0.08505 0.09733 0.10300 0.11119 0.11622 0.12339 0.13593 0.13689 0.14861 0.15402 0.16182 0.16664 0.17369 0.17730 0.18321 0.18511 0.19568 0.20003 0.20111 0.21527 0.22522 0.23704 0.25077 0.25452 0.27126 0.27874 0.28127 0.28623 0.29140 0.31220 0.31723 0.32408 0.33943 0.34933 0.35515 0.36906 0.37801 0.38709 0.40339 0.42131 0.43049 0.44227 0.46981 0.49078 0.49935 0.51934 0.54331 0.59356 0.71313 0.79309 0.81579 0.82564 0.85373 0.86901 0.91107 0.92896 0.93653 0.97003 0.97984 1.00483 1.01160 1.01657 1.03176 1.05781 1.07558 1.07921 1.08702 1.11245 1.11700 1.13110 1.15482 1.18245 1.20405 1.23187 1.25750 1.30016 1.31720 1.44578 1.74633 1.79135 22.43752 22.48490 22.55642 22.58016 22.62053 22.62856 22.66405 22.68079 41.53986 41.55631 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.293961 -0.260232 0.008603 -0.387092 -0.010280 -0.339124 -0.346426 -0.350369 -0.691235 -0.695412 0.196124 0.216894 0.206129 0.219574 0.194330 0.234478 0.221167 0.179905 0.199288 0.192361 0.221037 0.239401 0.207714 0.209385 0.212574 0.215170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.293961 -0.260232 0.204726 0.035931 0.209294 0.089683 0.054646 0.041280 -0.023084 -0.058284 0.00000 -5.35007335e-01 1.50954048e-01 8.00483681e-02 1.15976038e+02 -1.78652800e+00 8.44334088e+01 2.05667766e+00 -1.57522162e-01 7.70271363e+01 -0.0010 -0.0007 -0.0002 2.1434 10.6196 17.0240 28.4707 52.1944 75.2206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3142 52.0965 75.1871 95.3996 127.5095 191.3884 210.3363 221.2140 242.9390 287.8330 323.7620 426.5041 441.7908 503.4372 587.3371 657.2609 728.2339 749.3094 805.8318 841.2871 872.4871 888.7090 925.0755 932.8697 950.7948 988.8509 1026.7974 1061.9521 1078.1447 1090.2477 1113.5668 1128.3687 1138.1883 1157.0837 1193.9470 1211.1958 1247.5854 1269.6138 1279.4220 1290.5390 1306.8832 1310.7219 1326.4555 1354.1566 1360.4079 1377.1747 1389.6921 1390.7796 1449.3674 1457.9547 1467.0813 1469.1190 1476.6113 1476.9792 1477.6705 1488.2541 2932.1293 2961.1113 2962.1646 2969.4860 2972.6113 2985.8392 2989.8408 2992.0484 3007.2546 3033.4316 3062.4290 3070.3041 3071.8453 3081.0423 3098.0644 3103.6149 3.0959 3.1449 1.9244 2.7784 2.1891 2.9636 1.1112 1.1836 2.1433 4.0758 2.8303 2.6362 2.6612 2.8692 3.4343 5.8120 1.2909 1.8353 1.6507 2.7424 2.4729 2.0361 2.2069 1.4483 1.4603 4.0971 3.8255 2.3071 2.3316 2.2500 1.9828 1.9474 2.0264 2.1961 1.2648 1.4290 1.2515 1.2030 1.1869 1.0625 1.2360 1.2309 1.3090 1.4805 1.5216 1.5954 1.2275 1.2596 1.0893 1.0562 1.0849 1.0646 1.0427 1.0656 1.0548 1.0853 1.0849 1.0678 1.0616 1.0621 1.0364 1.0376 1.0790 1.0658 1.0958 1.0999 1.1024 1.1007 1.0998 1.0984 1.0992 1.0988 0.0014 0.0050 0.0064 0.0149 0.0210 0.0640 0.0290 0.0341 0.0745 0.1989 0.1748 0.2825 0.3060 0.4284 0.6980 1.4793 0.4034 0.6071 0.6316 1.1436 1.1091 0.9475 1.1127 0.7426 0.7778 2.3604 2.3764 1.5330 1.5969 1.5757 1.4486 1.4609 1.5467 1.7324 1.0623 1.2351 1.1476 1.1425 1.1447 1.0426 1.2438 1.2459 1.3570 1.5995 1.6591 1.7828 1.3967 1.4355 1.3483 1.3228 1.3757 1.3538 1.3395 1.3696 1.3570 1.4163 5.4957 5.5162 5.4883 5.5179 5.3959 5.4500 5.6829 5.6214 5.8390 5.9630 6.0917 6.1132 6.1146 6.1433 6.2159 6.2359 3.8684 0.2536 0.7759 0.2434 0.5495 4.4170 0.5367 0.1923 3.0197 2.1451 0.7266 3.2862 5.2016 11.6474 1.3267 5.5174 3.5580 20.6428 6.3533 41.7251 15.8571 15.4315 27.8301 5.6711 6.4587 57.1026 18.8698 36.0097 0.3468 87.4447 5.4138 4.2648 8.8740 20.2895 8.8615 2.5227 2.1369 1.1850 2.4898 1.7396 12.3545 2.1183 5.5418 9.9400 1.6613 29.9353 15.3368 19.2199 6.1100 6.7552 9.6409 0.3802 11.2763 2.4319 10.4398 18.7932 66.0554 45.6419 17.2111 62.9006 37.7396 31.2288 34.6522 43.3940 9.3816 9.0920 10.6315 107.5921 69.2108 26.4750 22.2126 39.5202 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.03 0.28 0.01 0.00 0.03 0.02 -0.03 0.08 -0.02 0.04 -0.04 0.06 -0.01 -0.01 0.01 0.00 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.11 -0.05 0.00 -0.21 0.02 -0.04 -0.03 0.09 -0.14 0.08 -0.09 0.19 -0.04 -0.01 0.00 -0.20 0.26 -0.06 -0.01 -0.04 0.01 -0.04 0.04 0.01 -0.06 0.01 0.01 0.19 0.09 -0.19 0.01 -0.10 0.22 -0.09 -0.03 0.01 -0.28 -0.26 0.03 -0.21 0.03 -0.01 -0.16 0.02 -0.01 -0.41 0.09 -0.22 -0.05 0.01 0.00 0.16 -0.02 0.03 -0.13 0.08 -0.05 0.09 -0.05 -0.03 -0.06 -0.02 -0.10 0.05 0.00 -0.13 0.10 0.09 0.05 -0.01 -0.01 0.04 -0.10 -0.04 -0.05 0.04 -0.04 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