Gaussian 09 GINC-KIMIK2068 CBGUSER 000226315 EM64L-G09RevD.01 12-Jan-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 188.09329999999994 0 1 AuxInfo=1/0/N:8,13,14,9,7,6,12,10,11,4,3,2,5,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24OOOOO1C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s7;s1s5s6;s3s10;s8s12;s4s9;s7;s8;s9;s9;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5653.inp" -scrdir="/scratch/" chk=000226315.chk nprocshared=4 mem=3800MB #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 000226315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 12 13 14 14 9 11 10 22 12 23 14 24 11 7 8 11 10 15 13 16 14 17 18 12 13 19 20 21 1.4323 1.3732 1.3623 0.973 1.3622 0.9727 1.4225 0.9724 1.2328 1.3949 1.3949 1.4542 1.3948 1.0874 1.3948 1.0864 1.5165 1.0953 1.096 1.3948 1.3949 1.0868 1.0938 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 12 14 7 7 8 6 6 10 6 6 13 1 1 1 14 14 17 2 2 7 1 1 5 3 3 10 8 8 12 4 4 4 9 9 20 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 22 23 24 8 11 11 10 15 15 13 16 16 14 17 18 17 18 18 7 12 12 5 6 6 10 13 13 12 19 19 9 20 21 20 21 21 116.3728 108.3179 109.0145 107.0267 119.9971 120.0128 119.9901 119.998 120.8832 119.1189 120.0045 122.2551 117.7405 109.0397 109.5737 108.517 109.9713 109.8437 109.8691 119.4552 120.5436 120.0012 123.137 113.4468 123.4161 120.5578 119.4358 120.0064 119.9929 119.2647 120.7424 109.0451 108.896 107.7894 110.8184 110.6294 109.5914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 22 22 23 23 24 24 24 8 8 11 11 7 7 11 11 7 7 8 8 6 6 15 15 6 6 16 16 1 1 1 17 17 17 18 18 18 2 2 7 7 3 3 10 10 1 1 1 1 1 2 2 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 11 11 10 10 12 12 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 14 17 18 5 6 7 12 10 13 9 20 21 10 15 10 15 13 16 13 16 1 5 1 5 2 12 2 12 12 19 12 19 4 20 21 4 20 21 4 20 21 3 13 3 13 8 19 8 19 -179.9991 -59.5892 60.3779 -0.0016 179.9917 179.9979 -0.011 -179.9937 -0.0243 179.9225 -59.042 59.7765 -0.0043 179.9926 179.9978 -0.0053 -0.0005 -179.989 179.9975 0.0089 -179.9911 0.0021 0.011 -179.9958 179.9952 0.004 -0.0017 -179.9929 0.0054 -179.9895 179.9945 -0.0004 -60.886 179.2598 57.4937 178.9487 59.0944 -62.6716 57.9115 -61.9427 176.2913 -0.021 -179.9902 179.9701 0.0009 -179.9752 0.0196 -0.0056 179.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4883 LenP2D= 16568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.40D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00176 0.00391 0.01327 0.01918 0.02056 0.02154 0.02156 0.02157 0.02157 0.02160 0.02161 0.02166 0.02171 0.02191 0.02193 0.05335 0.05450 0.05835 0.05993 0.06279 0.11167 0.11180 0.13033 0.13636 0.15689 0.15998 0.16135 0.16232 0.16521 0.17988 0.21014 0.22096 0.22414 0.23129 0.24017 0.24805 0.24981 0.25070 0.25648 0.26175 0.27700 0.31843 0.33983 0.34227 0.34371 0.34589 0.35162 0.35231 0.35342 0.36958 0.39021 0.42774 0.43207 0.43511 0.46448 0.46944 0.47134 0.50179 0.50756 0.52455 0.52843 0.52911 0.53464 0.60876 0.91236 RFO step: Lambda=-7.04887791D-08. 1 2 0.00032479 0.00000034 0.00000031 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.80560 2.64839 2.63943 1.87734 2.66550 1.86502 2.77561 1.87031 2.37572 2.68353 2.68072 2.81164 2.64989 2.06637 2.66609 2.06409 2.86779 2.08841 2.08732 2.69002 2.66146 2.07316 2.10158 2.09725 2.01938 1.90275 1.95897 1.91397 2.10215 2.05423 2.12677 2.09012 2.09489 2.09817 2.09147 2.08301 2.10868 1.88457 1.90259 1.90123 1.94370 1.93277 1.89835 2.09925 2.09763 2.08631 2.13993 1.95305 2.19020 1.98619 2.18534 2.11166 2.08466 2.09920 2.09932 1.88126 1.93345 1.95188 1.88724 1.90952 1.89929 -2.91942 -0.80538 1.26370 0.04458 -3.10015 -3.13735 0.00328 -3.13282 0.00682 3.03147 -1.19017 0.93188 -0.00371 3.13590 -3.13755 0.00207 0.00148 -3.13130 3.13499 0.00221 -3.07858 0.05977 0.07089 -3.07395 -3.13962 0.00293 0.00395 -3.13669 0.00150 -3.13735 3.13415 -0.00470 -1.30527 2.88687 0.82079 2.88965 0.79861 -1.26747 0.77488 -1.31616 2.90094 -0.00085 -3.14059 3.13979 0.00005 3.14139 -0.00294 -0.00228 3.13657 0.00007 -0.00007 -0.00009 -0.00002 -0.00007 -0.00001 0.00008 0.00001 0.00005 -0.00001 0.00003 0.00001 0.00005 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00012 -0.00024 -0.00009 -0.00018 -0.00002 0.00017 0.00002 0.00003 -0.00006 0.00001 0.00005 0.00009 0.00002 0.00001 0.00000 0.00009 -0.00005 -0.00002 -0.00001 0.00009 0.00002 -0.00004 -0.00001 0.00007 0.00018 0.00005 0.00000 -0.00010 0.00007 0.00002 0.00015 0.00008 -0.00022 -0.00002 0.00023 -0.00022 -0.00015 -0.00007 -0.00006 0.00027 -0.00021 0.00021 -0.00009 0.00013 -0.00004 0.00009 -0.00004 -0.00005 0.00012 -0.00001 -0.00011 0.00012 -0.00006 -0.00006 -0.00023 0.00003 -0.00004 0.00015 0.00000 0.00009 0.00000 0.00019 0.00037 0.00000 0.00006 0.00004 0.00001 0.00005 0.00009 0.00116 0.00123 0.00134 0.00002 -0.00006 0.00009 0.00001 -0.00003 -0.00007 -0.00011 -0.00015 0.00041 0.00048 0.00048 0.00055 -0.00002 0.00002 0.00007 0.00010 0.00001 0.00004 0.00005 0.00008 -0.00019 -0.00018 -0.00038 -0.00017 -0.00016 -0.00036 -0.00047 -0.00046 -0.00066 0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00005 0.00003 0.00000 0.00003 -0.00008 0.00002 0.00002 -0.00003 0.00000 0.00009 0.00002 0.00004 -0.00002 0.00006 0.00000 0.00003 0.00001 -0.00007 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00006 0.00003 0.00000 -0.00006 0.00001 0.00003 -0.00004 -0.00002 0.00010 -0.00008 -0.00001 -0.00007 0.00007 0.00011 -0.00010 -0.00011 -0.00003 0.00009 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00005 -0.00004 0.00003 0.00001 0.00001 0.00005 -0.00006 0.00008 -0.00009 -0.00010 0.00000 0.00010 0.00001 -0.00024 -0.00027 -0.00035 0.00006 0.00009 0.00006 0.00004 0.00014 0.00017 0.00087 0.00087 0.00075 0.00000 -0.00005 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 -0.00025 -0.00021 -0.00020 -0.00017 -0.00004 -0.00002 0.00001 0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00032 0.00038 0.00031 0.00039 0.00045 0.00038 0.00031 0.00037 0.00029 0.00007 0.00004 0.00005 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00023 -0.00020 -0.00022 -0.00007 -0.00021 -0.00001 0.00026 0.00003 0.00006 -0.00007 0.00007 0.00004 0.00012 0.00003 -0.00006 0.00000 0.00010 -0.00004 -0.00003 -0.00002 0.00010 0.00004 -0.00003 -0.00002 0.00014 0.00021 0.00005 -0.00005 -0.00008 0.00010 -0.00002 0.00012 0.00018 -0.00030 -0.00002 0.00017 -0.00014 -0.00004 -0.00016 -0.00017 0.00024 -0.00012 0.00024 -0.00009 0.00014 -0.00004 0.00010 0.00000 -0.00010 0.00007 0.00002 -0.00010 0.00012 -0.00001 -0.00012 -0.00015 -0.00006 -0.00015 0.00016 0.00010 0.00011 -0.00024 -0.00008 0.00002 0.00006 0.00015 0.00010 0.00004 0.00018 0.00026 0.00203 0.00210 0.00209 0.00002 -0.00012 0.00013 0.00000 -0.00001 -0.00009 -0.00012 -0.00021 0.00017 0.00026 0.00028 0.00038 -0.00006 -0.00001 0.00008 0.00013 -0.00002 -0.00001 0.00006 0.00007 0.00014 0.00020 -0.00007 0.00022 0.00029 0.00001 -0.00016 -0.00009 -0.00037 0.00010 0.00003 0.00005 -0.00002 -0.00005 -0.00005 0.00003 0.00002 2.80583 2.64819 2.63921 1.87727 2.66529 1.86501 2.77587 1.87034 2.37578 2.68346 2.68080 2.81168 2.65002 2.06640 2.66603 2.06409 2.86789 2.08838 2.08729 2.69000 2.66155 2.07319 2.10155 2.09723 2.01952 1.90296 1.95902 1.91392 2.10207 2.05434 2.12675 2.09024 2.09506 2.09787 2.09144 2.08318 2.10853 1.88453 1.90242 1.90106 1.94394 1.93266 1.89859 2.09915 2.09776 2.08627 2.14003 1.95305 2.19010 1.98626 2.18536 2.11156 2.08478 2.09920 2.09921 1.88111 1.93339 1.95174 1.88740 1.90962 1.89940 -2.91966 -0.80546 1.26372 0.04463 -3.10000 -3.13725 0.00333 -3.13264 0.00708 3.03349 -1.18808 0.93397 -0.00369 3.13579 -3.13742 0.00207 0.00147 -3.13139 3.13486 0.00200 -3.07841 0.06004 0.07117 -3.07357 -3.13968 0.00292 0.00403 -3.13656 0.00148 -3.13736 3.13421 -0.00463 -1.30513 2.88707 0.82072 2.88988 0.79890 -1.26746 0.77472 -1.31626 2.90057 -0.00075 -3.14055 3.13984 0.00003 3.14135 -0.00300 -0.00225 3.13659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000021 0.001597 0.000325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.594531e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 12 13 14 14 9 11 10 22 12 23 14 24 11 7 8 11 10 15 13 16 14 17 18 12 13 19 20 21 1.4847 1.4015 1.3967 0.9934 1.4105 0.9869 1.4688 0.9897 1.2572 1.4201 1.4186 1.4879 1.4023 1.0935 1.4108 1.0923 1.5176 1.1051 1.1046 1.4235 1.4084 1.0971 1.1121 1.1098 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 12 14 7 7 8 6 6 10 6 6 13 1 1 1 14 14 17 2 2 7 1 1 5 3 3 10 8 8 12 4 4 4 9 9 20 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 22 23 24 8 11 11 10 15 15 13 16 16 14 17 18 17 18 18 7 12 12 5 6 6 10 13 13 12 19 19 9 20 21 20 21 21 115.702 109.0195 112.2408 109.6624 120.4444 117.6989 121.8552 119.7552 120.0281 120.2165 119.8321 119.3477 120.8182 107.978 109.0102 108.9323 111.3658 110.7398 108.7674 120.2781 120.1851 119.5368 122.609 111.9015 125.4893 113.8003 125.2105 120.9891 119.4419 120.2755 120.2823 107.7884 110.7785 111.8348 108.1309 109.4073 108.8213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 22 22 23 23 24 24 24 8 8 11 11 7 7 11 11 7 7 8 8 6 6 15 15 6 6 16 16 1 1 1 17 17 17 18 18 18 2 2 7 7 3 3 10 1 1 1 1 1 2 2 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 9 9 9 11 11 10 10 12 12 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 14 17 18 5 6 7 12 10 13 9 20 21 10 15 10 15 13 16 13 16 1 5 1 5 2 12 2 12 12 19 12 19 4 20 21 4 20 21 4 20 21 3 13 3 13 8 19 8 -167.2705 -46.145 72.4048 2.5541 -177.6254 -179.7568 0.1881 -179.4973 0.391 173.6902 -68.1919 53.3928 -0.2128 179.6741 -179.7685 0.1184 0.0848 -179.4103 179.6216 0.1264 -176.3895 3.4248 4.0615 -176.1241 -179.8869 0.1678 0.2265 -179.7189 0.0858 -179.757 179.5734 -0.2694 -74.7867 165.4055 47.0276 165.565 45.7572 -72.6207 44.3973 -75.4105 166.2116 -0.0488 -179.9424 179.8966 0.003 179.9886 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0.06143 0.00655 -0.01931 0.19460 -0.01691 0.03681 -0.04224 -0.00162 -0.02875 -0.01629 -0.01164 0.00023 -0.00440 -0.04358 -0.00007 -0.00459 0.00919 -0.00731 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 O 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 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 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 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 O 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 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 1.13228 0.85936 0.94453 0.88278 0.98850 1.20342 1.26786 0.13965 0.37707 0.45865 1.13224 0.85948 0.94760 0.88579 0.99638 1.17523 1.31227 0.19258 0.39597 0.51789 1.13218 0.85958 0.93965 0.88243 1.13345 1.04527 1.31822 0.36174 0.24612 0.52439 1.13231 0.85952 0.94439 0.90352 1.22792 1.07810 1.15568 0.43662 0.28289 0.41091 1.13247 0.85922 0.97113 0.85007 1.31131 1.06581 1.02223 0.44333 0.21738 0.37906 1.17424 0.81386 0.75460 0.42291 0.90651 0.93013 0.82304 -0.08181 -0.23372 0.23016 1.17429 0.81399 0.74877 0.56204 0.90674 0.96692 0.77462 0.10998 0.20323 0.21834 1.17433 0.81399 0.75147 0.55048 0.94532 0.93094 0.75741 0.10893 0.10361 0.21831 1.17432 0.81417 0.75074 0.57385 0.71741 0.91668 0.99212 0.00472 0.08741 0.19938 1.17430 0.81397 0.77253 0.26042 0.86429 0.88104 0.84773 -0.01990 0.00100 0.20130 1.17450 0.81384 0.80551 0.17546 0.89244 0.85455 0.75125 0.06163 0.10636 0.16773 1.17430 0.81398 0.77226 0.26294 0.80941 0.93336 0.85026 0.03353 -0.01991 0.20714 1.17428 0.81409 0.74466 0.52189 0.92172 0.92364 0.81416 0.02919 0.15543 0.27722 1.17433 0.81423 0.74752 0.59515 0.94514 0.85483 0.82408 0.17547 0.10671 0.10055 0.50805 0.19538 0.51436 0.20829 0.51507 0.26918 0.51359 0.24584 0.51823 0.25952 0.52129 0.28538 0.52099 0.27628 0.48627 0.13477 0.48609 0.13775 0.50039 0.15089 -1.0256 5.3454 -1.8802 5.7585 -52.8735 -77.3598 -83.9988 4.1161 5.4870 -1.6087 18.5372 -5.9491 -12.5881 4.1161 5.4870 -1.6087 -77.7812 55.6422 0.5695 14.2137 62.2651 -22.5651 5.2689 -6.7418 -3.3009 1.4833 -3044.6964 -714.2131 -127.1223 -102.7677 64.4911 28.2810 2.7527 0.4088 2.7960 -623.9711 -711.8678 -154.1017 -8.3220 -15.0590 8.9447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:8,13,14,9,7,6,12,10,11,4,3,2,5,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24OOOOO1C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s7;s1s5s6;s3s10;s8s12;s4s9;s7;s8;s9;s9;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.092584 0.000000 6.414772 2.696267 0.000000 2.965132 8.887981 8.761637 0.000000 2.333148 5.167529 6.464441 4.954784 0.000000 2.394454 3.721834 4.214428 5.187735 2.442548 0.000000 3.696983 2.427388 3.675181 6.554295 2.888059 1.420063 0.000000 2.762380 4.231473 3.763992 5.032059 3.709484 1.418577 2.463820 0.000000 1.484658 7.355984 7.878344 2.412939 2.737591 3.761303 4.928769 4.244326 0.000000 4.834993 1.396726 2.374126 7.567391 4.289046 2.441203 1.402264 2.834805 6.177455 0.000000 1.401467 4.915835 5.699726 4.302546 1.257177 1.487854 2.488874 2.540462 2.443988 3.782512 0.000000 5.015993 2.444698 1.410521 7.450875 5.109819 2.808803 2.441475 2.434620 6.473276 1.423499 4.296087 0.000000 4.172857 3.736098 2.502785 6.302462 4.888022 2.448270 2.839960 1.410835 5.655090 2.464623 3.825070 1.408382 0.000000 2.428590 8.504791 8.666600 1.468788 4.204402 4.807968 6.108335 4.917105 1.517569 7.239387 3.713807 7.302124 6.275352 0.000000 4.058197 2.669624 4.542809 6.956982 2.571353 2.183207 1.093476 3.452892 5.055142 2.169194 2.684567 3.436966 3.933407 6.381491 0.000000 2.396697 5.323590 4.674611 4.143865 4.011640 2.173530 3.447286 1.092272 3.791239 3.926880 2.756834 3.431491 2.182312 4.176587 4.346414 0.000000 2.120014 7.406236 8.217220 3.378590 2.509947 4.042674 5.016675 4.763703 1.105142 6.339318 2.621560 6.813203 6.149984 2.178619 4.952040 4.477788 0.000000 2.118583 7.603650 8.227847 2.552661 2.891791 4.132905 5.209920 4.684730 1.104560 6.475538 2.809845 6.832052 6.069095 2.170316 5.255583 4.281723 1.796344 0.000000 4.820963 4.620755 2.782441 6.549072 5.853451 3.445384 3.936995 2.180519 6.273271 3.458216 4.717212 2.178383 1.097066 6.678766 5.030446 2.523541 6.864484 6.706336 0.000000 3.375071 9.393617 9.706676 2.133796 4.777176 5.748869 6.978849 5.977154 2.142474 8.176687 4.525805 8.329408 7.348833 1.112110 7.131502 5.275782 2.407157 2.591946 7.778051 0.000000 2.563547 8.369249 8.363763 2.145133 4.487462 4.736223 6.049393 4.691189 2.157310 7.083292 3.841858 7.042498 5.973742 1.109818 6.416169 3.916817 2.598216 3.074082 6.305895 1.806893 0.000000 6.794920 0.993444 2.152467 9.503815 6.074162 4.401251 3.242844 4.644677 8.126002 1.960144 5.709856 2.453561 3.857014 9.196213 3.631746 5.721534 8.238864 8.393676 4.563452 10.130000 9.006701 0.000000 6.749729 3.681955 0.986928 8.864340 7.096651 4.732861 4.431914 4.000955 8.231904 3.236195 6.212501 2.004346 2.606944 8.876597 5.378529 4.751423 8.657750 8.605917 2.471935 9.948452 8.522745 3.111227 0.000000 3.785907 9.652508 9.335683 0.989726 5.870736 5.960169 7.356894 5.647475 3.281179 8.302846 5.166056 8.070503 6.841293 2.028588 7.818520 4.668842 4.155896 3.511028 6.957646 2.460418 2.385207 10.222034 9.354830 0.000000 1.6375826 0.2900599 0.2496145 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4835 LenP2D= 16370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.15D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -723.894930686993 -723.869119566778 0.025811120215 -724.080734020836 -0.211614454058 -724.052859851758 0.027874169078 -724.162967041962 -0.110107190204 -724.174969230111 -0.012002188149 -724.175327856928 -0.000358626816 -724.175532722548 -0.000204865620 -724.175542989566 -0.000010267018 -724.175666177385 -0.000123187820 -724.175665951930 0.000000225455 -724.175666422218 -0.000000470288 -724.175666485460 -0.000000063241 -724.175666517845 -0.000000032386 -724.175666520852 -0.000000003007 -724.175666520953 -0.000000000101 -724.175666520969 -0.000000000016 -724.175666521 17 7.219589807098e+02 -3.432518632324e+03 1.119077243902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 498073600 MDV= 415022643 LenX= 415022643 LenY= 414996602 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03515445e-01 2.10304117e+00 -7.39715994e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008986082 0.022785576 -0.005648394 0.012496610 -0.021900127 0.002611768 0.035924974 -0.008067130 0.002401910 0.009848337 0.007388723 0.027476562 -0.011627205 -0.039169973 0.002991285 -0.004418718 0.009164597 -0.000959931 0.006349289 -0.010012647 0.001232867 -0.000083976 0.022225527 -0.002326223 -0.021839501 -0.002747347 0.003396847 -0.011701328 -0.004376886 -0.000111926 0.007369019 0.006681518 -0.000197213 -0.026880791 0.013560169 -0.002523984 -0.010139143 -0.000508661 -0.000617920 0.006838100 -0.004044720 -0.011023504 -0.001221000 -0.003931821 0.000346851 -0.006621725 -0.002544885 0.000423168 -0.002153818 -0.006964860 -0.003438092 -0.002865938 -0.005698522 0.003740750 0.002237357 0.007728027 -0.000546677 -0.008032696 -0.011786906 -0.006026808 0.001764063 -0.001551221 -0.014772750 0.018451231 0.005610092 0.000399691 0.005444635 0.013557136 -0.000940782 -0.008123858 0.014604340 0.004112506 0.039169973 0.011497094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.192723417060 -724.193154894031 -0.000431476971 -724.193154125512 0.000000768520 -724.193157014511 -0.000002888999 -724.193158043236 -0.000001028725 -724.193175868131 -0.000017824896 -724.193176002435 -0.000000134303 -724.193175976309 0.000000026126 -724.193176051001 -0.000000074692 -724.193176061014 -0.000000010013 -724.193176061743 -0.000000000729 -724.193176061756 -0.000000000013 -724.193176061750 0.000000000006 -724.193176062 13 7.209306410893e+02 -3.399275810821e+03 1.103177460624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 498073600 MDV= 415022643 LenX= 415022643 LenY= 414996602 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.821332 -18.798975 -18.792523 -18.764599 -18.751229 -10.021862 -9.985318 -9.975174 -9.956996 -9.954333 -9.925299 -9.925014 -9.915890 -9.912848 -1.000963 -1.000083 -0.968119 -0.933297 -0.919839 -0.790064 -0.713522 -0.692664 -0.684279 -0.611806 -0.572955 -0.566718 -0.526552 -0.513853 -0.487312 -0.474799 -0.457043 -0.428730 -0.411784 -0.401839 -0.399628 -0.389030 -0.386325 -0.380538 -0.362293 -0.351897 -0.348388 -0.328086 -0.321555 -0.308994 -0.298180 -0.291257 -0.285147 -0.251117 -0.226467 -0.223941 -0.221977 -0.197568 -0.077623 -0.040251 0.001848 0.014349 0.031081 0.054570 0.067973 0.091442 0.093052 0.110814 0.114012 0.125848 0.141107 0.152209 0.160108 0.166862 0.174715 0.182528 0.191893 0.198113 0.211584 0.225427 0.232264 0.250188 0.267244 0.271379 0.280855 0.293165 0.314950 0.317407 0.325931 0.326600 0.337926 0.342443 0.351399 0.358615 0.368031 0.378215 0.383650 0.394815 0.402284 0.411630 0.413783 0.447531 0.459571 0.469690 0.484283 0.494338 0.506376 0.522261 0.547631 0.553093 0.613936 0.635477 0.640534 0.643035 0.658642 0.681733 0.703750 0.708428 0.724372 0.747028 0.757601 0.797304 0.807659 0.839103 0.849602 0.853432 0.870899 0.880549 0.901173 0.918060 0.944645 0.958902 0.968867 0.986020 1.001287 1.023954 1.057468 1.070608 1.078451 1.111851 1.113663 1.130436 1.182710 1.231156 1.272249 1.336606 1.432887 1.639585 1.669909 1.691648 1.737183 1.769978 22.243618 22.468075 22.476264 22.556296 22.582886 22.587601 22.648213 22.699973 22.769840 41.465178 41.487542 41.514198 41.527897 41.563902 29.117246 29.115599 29.116913 29.119245 29.117176 15.956287 15.956053 15.955556 15.959653 15.958126 15.953842 15.954793 15.954774 15.953592 2.514635 2.477097 2.662909 2.553495 2.805336 1.594396 1.721604 1.696806 1.800129 1.741295 1.714363 1.677977 1.692122 1.620245 1.720481 1.485352 1.608911 1.563737 1.454071 1.442331 1.682793 1.414513 1.691701 1.679906 1.859092 1.490722 1.718874 1.971264 1.961324 2.162972 2.151196 1.543848 2.077644 2.262336 1.545345 2.293338 2.367161 1.855140 1.935382 1.550240 1.574003 2.118149 1.519912 1.958425 1.914860 1.544597 1.620670 1.951001 1.503123 1.418627 1.866437 1.487904 1.817553 2.070418 1.599400 1.789399 2.028385 1.501275 1.369146 1.349410 2.021514 1.259706 1.437677 1.711831 1.574501 1.427844 1.175209 1.867335 1.879301 1.375816 1.532060 1.834400 2.103790 1.827658 2.013755 1.800789 1.535719 1.905800 1.560436 2.617945 2.285015 2.529212 2.340084 1.757835 2.177809 1.567743 1.949995 2.252689 2.524526 2.438202 3.073008 2.511381 2.364206 2.476414 2.474384 2.691920 2.362557 2.615847 2.647871 2.666386 2.657373 2.338071 2.486496 3.104114 3.064513 2.808965 3.139185 2.825602 3.106010 2.749420 2.858358 2.858240 2.705780 2.833898 2.526573 2.898093 2.797682 2.853301 2.685444 2.788190 2.839282 2.720788 3.011381 2.967065 2.813561 2.877089 2.937014 4.609105 5.023133 5.015618 5.133194 5.369646 57.409293 57.409035 57.407430 57.405998 57.395814 57.387568 57.390719 57.398089 57.382785 105.853793 105.846142 105.847722 105.846623 105.840139 7.209306410893D+02 PT1733.500S 2018-01-12T03:22:45.000+01:00 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 O O O O O C C C C C C C C C H H H H H H H H H H -0.254110 -0.415443 -0.443039 -0.431861 -0.251997 0.260081 -0.478915 -0.354809 -0.230805 0.203312 0.196727 0.162742 -0.376285 -0.337991 0.296569 0.277356 0.215752 0.240567 0.222251 0.193335 0.202733 0.378957 0.376159 0.348716 0.00000 -10.02186 -9.98532 -9.97517 -9.95700 -9.95433 -9.92530 -9.92501 -9.91589 -9.91285 -1.00096 -1.00008 -0.96812 -0.93330 -0.91984 -0.79006 -0.71352 -0.69266 -0.68428 -0.61181 -0.57295 -0.56672 -0.52655 -0.51385 -0.48731 -0.47480 -0.45704 -0.42873 -0.41178 -0.40184 -0.39963 -0.38903 -0.38633 -0.38054 -0.36229 -0.35190 -0.34839 -0.32809 -0.32156 -0.30899 -0.29818 -0.29126 -0.28515 -0.25112 -0.22647 -0.22394 -0.22198 -0.19757 -0.07762 -0.04025 0.00185 0.01435 0.03108 0.05457 0.06797 0.09144 0.09305 0.11081 0.11401 0.12585 0.14111 0.15221 0.16011 0.16686 0.17472 0.18253 0.19189 0.19811 0.21158 0.22543 0.23226 0.25019 0.26724 0.27138 0.28086 0.29316 0.31495 0.31741 0.32593 0.32660 0.33793 0.34244 0.35140 0.35862 0.36803 0.37822 0.38365 0.39481 0.40228 0.41163 0.41378 0.44753 0.45957 0.46969 0.48428 0.49434 0.50638 0.52226 0.54763 0.55309 0.61394 0.63548 0.64053 0.64304 0.65864 0.68173 0.70375 0.70843 0.72437 0.74703 0.75760 0.79730 0.80766 0.83910 0.84960 0.85343 0.87090 0.88055 0.90117 0.91806 0.94464 0.95890 0.96887 0.98602 1.00129 1.02395 1.05747 1.07061 1.07845 1.11185 1.11366 1.13044 1.18271 1.23116 1.27225 1.33661 1.43289 1.63959 1.66991 1.69165 1.73718 1.76998 22.24362 22.46807 22.47626 22.55630 22.58289 22.58760 22.64821 22.69997 22.76984 41.46518 41.48754 41.51420 41.52790 41.56390 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 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 -18.82133 -18.79897 -18.79252 -18.76460 -18.75123 -10.02186 -9.98532 -9.97517 -9.95700 -9.95433 -9.92530 -9.92501 -9.91589 -9.91285 -1.00096 -1.00008 -0.96812 -0.93330 -0.91984 -0.79006 -0.71352 -0.69266 -0.68428 -0.61181 -0.57295 -0.56672 -0.52655 -0.51385 -0.48731 -0.47480 -0.45704 -0.42873 -0.41178 -0.40184 -0.39963 -0.38903 -0.38633 -0.38054 -0.36229 -0.35190 -0.34839 -0.32809 -0.32156 -0.30899 -0.29818 -0.29126 -0.28515 -0.25112 -0.22647 -0.22394 -0.22198 -0.19757 -0.07762 -0.04025 0.00185 0.01435 0.03108 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 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 O 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 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 1.13239 0.85928 0.94974 0.90251 0.97317 1.18236 1.26154 0.16774 0.38381 0.46989 1.13230 0.85945 0.94865 0.89992 0.98310 1.16289 1.31036 0.20700 0.40224 0.52507 1.13225 0.85954 0.94055 0.89993 1.08065 1.06310 1.32246 0.35412 0.28633 0.53856 1.13238 0.85949 0.94649 0.91723 1.26657 1.04799 1.11705 0.46792 0.27233 0.42296 1.13253 0.85916 0.97448 0.85960 1.30231 1.05029 1.02357 0.44795 0.22561 0.38600 1.17432 0.81394 0.75148 0.46390 0.88834 0.91793 0.81227 -0.08468 -0.23597 0.24132 1.17433 0.81402 0.74899 0.57296 0.89845 0.96372 0.76658 0.10252 0.19418 0.22445 1.17437 0.81404 0.75150 0.56534 0.93800 0.91971 0.75377 0.10982 0.08846 0.22464 1.17440 0.81416 0.75117 0.59313 0.69737 0.91368 0.98131 0.01453 0.08732 0.19689 1.17439 0.81399 0.77053 0.30992 0.85106 0.86965 0.83349 -0.01832 -0.00817 0.20807 1.17461 0.81386 0.80459 0.23045 0.87443 0.84245 0.73467 0.06171 0.09636 0.17418 1.17441 0.81402 0.77003 0.31572 0.77849 0.92267 0.84168 0.00342 0.00929 0.21950 1.17432 0.81415 0.74451 0.52449 0.90521 0.92553 0.80712 0.00339 0.14748 0.27564 1.17440 0.81426 0.74515 0.61211 0.93863 0.82643 0.82412 0.17177 0.09764 0.11254 0.50509 0.20186 0.51056 0.21284 0.50862 0.26967 0.50895 0.24399 0.51229 0.26250 0.51278 0.29671 0.51118 0.28235 0.47295 0.14241 0.47786 0.14535 0.49011 0.16239 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 O O O O O C C C C C C C C C H H H H H H H H H H -0.282440 -0.430964 -0.477507 -0.450406 -0.261507 0.257148 -0.460198 -0.339665 -0.223972 0.195407 0.192688 0.150783 -0.321855 -0.317049 0.293054 0.276599 0.221707 0.247059 0.225211 0.190510 0.206470 0.384641 0.376783 0.347501 0.00000 -1.67966365e-01 2.13974126e+00 -7.21472363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4269 5.4387 -1.8338 5.7554 -54.0692 -76.9046 -84.4507 6.8512 7.8739 -1.7222 17.7390 -5.0965 -12.6425 6.8512 7.8739 -1.7222 -38.7965 55.0367 2.1039 15.9334 67.5998 -34.3536 5.0167 -7.8557 -2.4212 6.8270 -3284.3312 -721.5751 -119.1208 -12.3803 164.9345 29.3343 -1.5424 18.7616 -7.7911 -627.2542 -755.4626 -158.4772 -33.1172 9.1407 11.4170 0 -724.1931761 4.492E-9 4.182E-5 13.1884845,-3.7891085,-9.399376,5.0937177,5.8540407,-1.2804375 C01 [X(C9H10O5)] -0.1679664 2.1397413 -0.7214724 @ 0.000116570 -0.000045079 0.000007611 -0.000057843 0.000066938 0.000000693 -0.000071064 -0.000014214 -0.000012470 0.000006603 0.000049147 0.000061777 0.000010338 -0.000047874 0.000012856 0.000023416 -0.000060177 0.000000557 -0.000082896 0.000028072 -0.000006993 0.000007838 0.000034167 0.000005992 -0.000076457 -0.000052217 0.000004497 0.000131851 -0.000031046 -0.000000389 -0.000072152 0.000110001 -0.000012523 0.000104022 0.000013389 0.000006752 -0.000069236 -0.000017380 -0.000005811 -0.000013524 -0.000063528 -0.000083611 0.000028622 -0.000011431 0.000006289 0.000008474 0.000011691 -0.000006138 0.000020529 0.000003251 0.000002548 0.000008856 0.000018642 0.000001636 0.000007187 0.000010457 -0.000003580 -0.000003535 0.000010777 0.000008912 -0.000000574 0.000002380 0.000010466 -0.000014171 -0.000016524 0.000001913 -0.000000426 -0.000002476 0.000001101 -0.000012428 0.000003032 -0.000002088 188.09329999999994 AuxInfo=1/0/N:8,13,14,9,7,6,12,10,11,4,3,2,5,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24OOOOO1C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s7;s1s5s6;s3s10;s8s12;s4s9;s7;s8;s9;s9;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000226315 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:8,13,14,9,7,6,12,10,11,4,3,2,5,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24OOOOO1C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s7;s1s5s6;s3s10;s8s12;s4s9;s7;s8;s9;s9;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6387.inp" -scrdir="/scratch/" chk=000226315-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 000226315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.000134 0.000042 0.025721 0.007120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.492067e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.9745386864 160 376 160 52 52 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 24 24 24 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 0 188.09329999999994 AuxInfo=1/0/N:8,13,14,9,7,6,12,10,11,4,3,2,5,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24OOOOO1C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s7;s1s5s6;s3s10;s8s12;s4s9;s7;s8;s9;s9;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.092584 0.000000 6.414772 2.696267 0.000000 2.965133 8.887981 8.761638 0.000000 2.333147 5.167529 6.464440 4.954784 0.000000 2.394454 3.721834 4.214428 5.187735 2.442547 0.000000 3.696982 2.427388 3.675182 6.554295 2.888058 1.420062 0.000000 2.762380 4.231473 3.763992 5.032059 3.709483 1.418577 2.463819 0.000000 1.484658 7.355984 7.878344 2.412939 2.737591 3.761303 4.928768 4.244326 0.000000 4.834993 1.396727 2.374126 7.567391 4.289046 2.441203 1.402264 2.834804 6.177455 0.000000 1.401466 4.915835 5.699726 4.302545 1.257177 1.487854 2.488873 2.540462 2.443987 3.782512 0.000000 5.015992 2.444699 1.410522 7.450874 5.109818 2.808803 2.441475 2.434619 6.473276 1.423499 4.296087 0.000000 4.172857 3.736098 2.502785 6.302463 4.888022 2.448271 2.839961 1.410835 5.655091 2.464623 3.825071 1.408382 0.000000 2.428591 8.504791 8.666600 1.468788 4.204403 4.807968 6.108334 4.917105 1.517569 7.239387 3.713807 7.302124 6.275353 0.000000 4.058197 2.669624 4.542809 6.956982 2.571353 2.183207 1.093476 3.452891 5.055142 2.169194 2.684567 3.436966 3.933407 6.381491 0.000000 2.396697 5.323590 4.674612 4.143864 4.011639 2.173530 3.447285 1.092272 3.791239 3.926879 2.756834 3.431490 2.182313 4.176587 4.346414 0.000000 2.120014 7.406237 8.217220 3.378590 2.509948 4.042674 5.016675 4.763704 1.105141 6.339318 2.621560 6.813203 6.149984 2.178618 4.952041 4.477788 0.000000 2.118584 7.603650 8.227847 2.552662 2.891791 4.132905 5.209919 4.684731 1.104561 6.475538 2.809845 6.832052 6.069096 2.170316 5.255583 4.281723 1.796345 0.000000 4.820962 4.620756 2.782442 6.549072 5.853451 3.445384 3.936995 2.180519 6.273271 3.458216 4.717211 2.178383 1.097066 6.678766 5.030446 2.523540 6.864484 6.706336 0.000000 3.375071 9.393616 9.706675 2.133796 4.777176 5.748869 6.978848 5.977154 2.142473 8.176687 4.525804 8.329407 7.348833 1.112109 7.131501 5.275782 2.407156 2.591946 7.778050 0.000000 2.563547 8.369249 8.363764 2.145133 4.487463 4.736223 6.049393 4.691189 2.157310 7.083292 3.841858 7.042498 5.973743 1.109819 6.416168 3.916817 2.598216 3.074083 6.305894 1.806893 0.000000 6.794920 0.993444 2.152467 9.503815 6.074161 4.401251 3.242844 4.644676 8.126002 1.960145 5.709856 2.453562 3.857014 9.196214 3.631746 5.721535 8.238864 8.393676 4.563452 10.129999 9.006701 0.000000 6.749730 3.681956 0.986929 8.864341 7.096651 4.732862 4.431915 4.000955 8.231905 3.236196 6.212501 2.004347 2.606944 8.876598 5.378529 4.751423 8.657750 8.605918 2.471936 9.948453 8.522745 3.111227 0.000000 3.785907 9.652508 9.335683 0.989725 5.870735 5.960169 7.356893 5.647475 3.281179 8.302845 5.166055 8.070502 6.841293 2.028588 7.818519 4.668842 4.155896 3.511029 6.957645 2.460418 2.385207 10.222034 9.354830 0.000000 C9H10O5 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 0 188.09329999999994 AuxInfo=1/0/N:8,13,14,9,7,6,12,10,11,4,3,2,5,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24OOOOO1C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s7;s1s5s6;s3s10;s8s12;s4s9;s7;s8;s9;s9;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6375827 0.2900599 0.2496145 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= 5460 NPrTT= 28290 LenC2= 4835 LenP2D= 16370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.15D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -723.923681851439 -723.861180888529 0.062500962910 -724.082858331688 -0.221677443159 -724.082037393315 0.000820938373 -724.172946808550 -0.090909415234 -724.192518087943 -0.019571279393 -724.192929461069 -0.000411373126 -724.193151838494 -0.000222377425 -724.193167387218 -0.000015548724 -724.193179888933 -0.000012501715 -724.193179483373 0.000000405560 -724.193180161815 -0.000000678442 -724.193180165777 -0.000000003961 -724.193180189807 -0.000000024031 -724.193180193859 -0.000000004052 -724.193180194063 -0.000000000204 -724.193180194092 -0.000000000028 -724.193180194 17 7.209306353920e+02 -3.399275826802e+03 1.103177472530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 3.67D+02 1.05D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 1.28D+02 2.77D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 5.25D-01 7.76D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 5.36D-04 2.88D-03. 54 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 8.46D-08 4.32D-05. 10 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 8.70D-12 5.70D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 1.21D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.249 -7.329 125.123 -1.615 -1.593 57.703 307.469 -15.524 274.940 -1.768 -5.996 87.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.200S 2018-01-12T03:26:27.000+01:00 -18.82133 -18.79897 -18.79252 -18.76460 -18.75123 -10.02186 -9.98532 -9.97517 -9.95700 -9.95433 -9.92530 -9.92501 -9.91589 -9.91285 -1.00096 -1.00008 -0.96812 -0.93330 -0.91984 -0.79007 -0.71352 -0.69266 -0.68428 -0.61181 -0.57295 -0.56672 -0.52655 -0.51385 -0.48731 -0.47480 -0.45704 -0.42873 -0.41178 -0.40184 -0.39963 -0.38903 -0.38633 -0.38054 -0.36229 -0.35190 -0.34839 -0.32809 -0.32156 -0.30899 -0.29818 -0.29126 -0.28515 -0.25112 -0.22647 -0.22394 -0.22198 -0.19757 -0.07762 -0.04025 0.00185 0.01435 0.03108 0.05457 0.06797 0.09144 0.09305 0.11082 0.11402 0.12585 0.14111 0.15221 0.16011 0.16686 0.17472 0.18253 0.19189 0.19811 0.21158 0.22543 0.23227 0.25020 0.26725 0.27138 0.28086 0.29317 0.31496 0.31741 0.32594 0.32660 0.33793 0.34244 0.35140 0.35861 0.36803 0.37821 0.38365 0.39482 0.40229 0.41163 0.41378 0.44753 0.45957 0.46969 0.48428 0.49434 0.50638 0.52227 0.54763 0.55309 0.61394 0.63548 0.64053 0.64303 0.65864 0.68173 0.70375 0.70843 0.72437 0.74703 0.75760 0.79731 0.80766 0.83910 0.84960 0.85343 0.87090 0.88055 0.90117 0.91806 0.94465 0.95891 0.96887 0.98602 1.00129 1.02395 1.05748 1.07061 1.07845 1.11185 1.11367 1.13044 1.18271 1.23116 1.27225 1.33661 1.43289 1.63958 1.66991 1.69165 1.73718 1.76998 22.24362 22.46807 22.47626 22.55630 22.58289 22.58760 22.64821 22.69997 22.76984 41.46518 41.48754 41.51420 41.52790 41.56390 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 O O O O O C C C C C C C C C H H H H H H H H H H -0.282452 -0.430966 -0.477512 -0.450414 -0.261517 0.257119 -0.460210 -0.339649 -0.223958 0.195414 0.192722 0.150791 -0.321847 -0.317041 0.293059 0.276596 0.221703 0.247053 0.225208 0.190509 0.206469 0.384640 0.376784 0.347499 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 O O O O O C C C C C C C C C -0.282452 -0.046326 -0.100728 -0.102915 -0.261517 0.257119 -0.167151 -0.063053 0.244798 0.195414 0.192722 0.150791 -0.096639 0.079937 0.00000 -1.86540196e-01 -2.12406294e+00 7.62137139e-01 1.78248987e+02 -7.32922731e+00 1.25123159e+02 -1.61495991e+00 -1.59272906e+00 5.77031637e+01 -4.2489 0.0007 0.0009 0.0010 6.3507 7.5536 20.9338 53.4685 61.0880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1989 53.4578 61.0796 83.7642 123.5410 160.5000 205.1441 217.4579 243.5211 269.4919 284.2889 306.2527 325.7872 333.4965 387.3047 441.5278 450.5892 472.6806 523.8980 562.5657 567.3762 618.0604 701.7036 738.9032 754.7548 765.2956 806.2524 825.5395 863.1934 918.8728 921.6421 945.1651 1006.9676 1044.6951 1062.5675 1071.1337 1082.3479 1143.2225 1168.8712 1188.0027 1194.7556 1218.0543 1251.6974 1266.5032 1271.7808 1305.2522 1362.7872 1414.4467 1419.7707 1452.2073 1462.7444 1467.7900 1498.7890 1598.7809 1622.1889 1627.4017 2944.6459 3002.0437 3020.8762 3085.2024 3126.7116 3177.9943 3188.0798 3530.8310 3576.2110 3619.4468 4.7563 5.6658 7.2624 4.6196 4.6813 5.5478 1.5444 2.9809 2.9858 4.7815 4.5430 1.1410 4.6205 4.6381 5.6272 3.0218 2.8002 1.1225 5.1998 5.2940 5.0738 7.6977 5.1587 3.8907 6.3645 5.2904 1.4804 3.7423 2.8846 1.4740 4.1906 1.3429 2.5219 2.3532 2.0777 2.5781 2.3568 1.2101 1.5162 1.8063 1.3036 1.1046 2.3558 1.1313 2.5767 1.6129 1.3828 7.2047 1.5650 1.0940 1.0804 3.1763 3.5021 8.1206 10.2130 6.7428 1.0580 1.0957 1.0652 1.1067 1.0906 1.0925 1.0945 1.0649 1.0665 1.0666 0.0011 0.0095 0.0160 0.0191 0.0421 0.0842 0.0383 0.0831 0.1043 0.2046 0.2163 0.0631 0.2889 0.3039 0.4973 0.3471 0.3350 0.1478 0.8409 0.9871 0.9623 1.7325 1.4966 1.2516 2.1361 1.8256 0.5670 1.5027 1.2664 0.7333 2.0973 0.7068 1.5066 1.5131 1.3821 1.7427 1.6267 0.9318 1.2205 1.5020 1.0963 0.9656 2.1747 1.0692 2.4555 1.6190 1.5131 8.4926 1.8587 1.3593 1.3620 4.0319 4.6351 12.2296 15.8346 10.5215 5.4051 5.8179 5.7271 6.2063 6.2821 6.5010 6.5543 7.8221 8.0366 8.2326 1.3537 3.5880 2.1544 4.1840 4.7824 0.8445 98.9149 40.0115 33.5169 7.2472 4.9295 174.7359 17.2709 0.3082 24.6328 12.8311 15.8781 132.9902 8.9299 13.6153 5.0293 15.7655 17.1916 21.6661 32.8593 11.8055 32.6151 15.6048 33.0460 23.5900 120.3076 0.8374 32.1132 27.0160 30.6430 21.7574 449.4870 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