Gaussian 09 GINC-KIMIK2124 CBGUSER 000035698 EM64L-G09RevD.01 5-May-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 140.0951 0 1 AuxInfo=1/0/N:11,10,8,6,4,3,5,7,9,1,2/CRV:1.2,2.2,9.3,11.1/rA:25OO1CCCCCCC3C2C2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11709.inp" -scrdir="/scratch/" chk=000035698.chk nprocshared=8 mem=31GB #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 000035698 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 16 16 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 9 24 9 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 25 1.3589 0.981 1.2231 1.5322 1.5325 1.0967 1.097 1.5345 1.097 1.0975 1.5297 1.097 1.0971 1.5299 1.0978 1.0972 1.5127 1.0958 1.0959 1.4694 1.0961 1.0962 1.2005 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 1 1 2 1 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 24 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 2 7 7 111.864 113.3659 109.1958 108.7317 109.4342 109.1019 106.7998 115.9241 108.1387 108.4865 108.9035 108.6466 106.3285 112.3535 109.4907 109.4356 109.6528 109.2446 106.4906 115.3395 108.6673 108.4431 109.3774 108.1924 106.4582 113.2866 109.6417 109.3232 107.7665 107.9293 108.7877 112.4123 109.5394 108.9344 109.6725 109.2759 106.8468 123.0157 111.418 125.5574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 8 10 8 10 10 11 10 11 11 25 11 25 1 2 1 2 -1 -1 -2 -2 180.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9719 179.9005 180.0114 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 24 24 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 1 1 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 7 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 2 1 2 1 2 0.3912 179.3614 -176.6162 -54.048 60.8795 61.0941 -176.3376 -61.4102 -55.0876 67.4806 -177.592 176.4732 -61.4336 54.9383 -61.3697 60.7235 177.0954 55.1523 177.2455 -66.3826 -177.1786 59.6274 -55.7074 60.6575 -62.5366 -177.8714 -54.7587 -177.9528 66.7124 -179.5722 -59.1524 60.0255 58.4266 178.8465 -61.9757 -57.9283 62.4915 -178.3306 -63.0368 59.1558 175.6982 59.7804 -178.027 -61.4846 175.3569 -62.4506 54.0918 -176.3662 2.5723 62.1552 -118.9062 -55.1757 123.7629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4000 LenP2D= 13629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.06D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00329 0.00332 0.00370 0.00373 0.00531 0.02230 0.02940 0.03212 0.03454 0.03482 0.03487 0.03523 0.03613 0.04578 0.04724 0.04802 0.04808 0.04822 0.05137 0.05255 0.06098 0.07744 0.08258 0.08330 0.08338 0.08359 0.08720 0.09441 0.12162 0.12205 0.12219 0.12312 0.13273 0.14839 0.15980 0.16119 0.21455 0.21782 0.21881 0.21915 0.22049 0.22680 0.23579 0.25296 0.28714 0.29132 0.29222 0.29244 0.29819 0.31206 0.33895 0.33904 0.33954 0.33981 0.34010 0.34018 0.34024 0.34056 0.34101 0.34123 0.34151 0.34198 0.35784 0.37822 0.42104 0.51120 0.86616 1.05656 RFO step: Lambda=-1.72449556D-07. 1 2 3 0.00109810 0.00000170 0.00000000 0.00000145 0.00000005 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 A38 A39 A40 A41 A42 A43 A44 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 2.65856 1.88204 2.36263 2.91962 2.91837 2.09884 2.09827 2.91718 2.09377 2.09769 2.91063 2.09177 2.09117 2.94065 2.09294 2.09526 2.86426 2.09445 2.09347 2.78931 2.09512 2.09364 2.33228 2.03057 1.90208 1.96817 1.90858 1.90457 1.91152 1.91196 1.85563 1.96816 1.91225 1.90897 1.90550 1.90805 1.85763 1.95668 1.91752 1.91797 1.90919 1.90976 1.84962 1.98034 1.91357 1.91295 1.90213 1.88530 1.86592 1.97730 1.93759 1.94098 1.87912 1.88198 1.84034 1.98187 1.90597 1.90982 1.90322 1.89948 1.85954 2.12304 1.93632 2.22383 3.14380 3.14201 3.14943 3.13933 0.00282 -3.13743 3.13084 -1.02622 1.00381 0.99964 3.12576 -1.12740 -1.02344 1.10269 3.13271 3.14005 -1.01635 1.01222 -1.01359 1.11319 -3.14142 1.01532 -3.14108 -1.11251 3.13529 1.00419 -1.03890 1.00536 -1.12574 3.11436 -1.02034 3.13174 1.08866 -3.14031 -1.02346 1.01981 1.01134 3.12818 -1.11173 -1.00779 1.10905 -3.13086 -1.10859 1.01939 3.04862 1.02886 -3.12635 -1.09711 3.05009 -1.10512 0.92412 -3.11000 0.03304 1.02377 -2.11637 -0.95419 2.18885 0.00009 0.00002 -0.00022 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00005 0.00001 0.00000 0.00003 0.00001 0.00002 0.00007 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00009 0.00000 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00005 0.00000 -0.00004 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00009 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00009 0.00031 -0.00006 -0.00028 -0.00004 0.00007 0.00012 0.00014 0.00012 0.00014 0.00016 0.00014 0.00015 0.00016 0.00015 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 0.00017 0.00017 0.00017 0.00016 0.00017 0.00016 0.00017 0.00017 0.00017 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00003 0.00002 0.00003 0.00000 0.00012 0.00002 0.00015 -0.00001 0.00012 0.00032 0.00000 -0.00034 0.00005 0.00006 -0.00001 0.00000 -0.00009 0.00002 0.00003 0.00015 0.00000 0.00001 0.00000 0.00003 0.00003 0.00013 -0.00012 -0.00001 0.00000 -0.00001 0.00001 -0.00015 -0.00003 0.00020 -0.00005 0.00006 0.00006 -0.00003 0.00000 -0.00004 0.00012 0.00000 0.00001 -0.00005 -0.00006 -0.00004 0.00003 -0.00006 -0.00003 -0.00001 0.00006 0.00001 0.00007 -0.00002 -0.00012 0.00004 0.00013 -0.00010 0.00007 0.00009 -0.00030 0.00019 -0.00016 0.00013 0.00003 0.00004 0.00009 -0.00011 -0.00005 0.00000 -0.00003 -0.00027 0.00030 -0.00064 0.00073 0.00008 -0.00083 -0.00006 -0.00055 -0.00029 -0.00027 -0.00031 -0.00026 -0.00024 -0.00028 -0.00028 -0.00026 -0.00030 -0.00048 -0.00052 -0.00055 -0.00045 -0.00049 -0.00053 -0.00052 -0.00055 -0.00059 0.00018 0.00010 0.00030 0.00014 0.00006 0.00026 0.00024 0.00016 0.00036 -0.00033 0.00003 0.00006 -0.00027 0.00009 0.00012 -0.00031 0.00005 0.00008 0.00016 0.00007 0.00013 0.00021 0.00011 0.00018 0.00018 0.00009 0.00015 -0.00292 -0.00345 -0.00322 -0.00375 -0.00338 -0.00391 0.00023 -0.00001 -0.00032 0.00005 0.00008 0.00000 0.00001 -0.00008 0.00004 0.00004 0.00017 0.00001 0.00001 -0.00001 0.00004 0.00005 0.00017 -0.00012 -0.00001 0.00000 -0.00001 0.00003 -0.00014 -0.00002 0.00024 -0.00006 0.00005 0.00008 -0.00004 0.00001 -0.00005 0.00011 0.00000 0.00002 -0.00003 -0.00006 -0.00005 0.00002 -0.00005 -0.00002 -0.00003 0.00007 0.00001 0.00007 -0.00001 -0.00011 0.00003 0.00012 -0.00011 0.00004 0.00008 -0.00029 0.00019 -0.00016 0.00015 0.00003 0.00003 0.00010 -0.00011 -0.00005 0.00000 0.00002 -0.00028 0.00026 -0.00055 0.00104 0.00002 -0.00111 -0.00010 -0.00048 -0.00017 -0.00013 -0.00019 -0.00012 -0.00008 -0.00014 -0.00014 -0.00010 -0.00015 -0.00049 -0.00054 -0.00057 -0.00049 -0.00054 -0.00057 -0.00056 -0.00061 -0.00064 0.00035 0.00027 0.00047 0.00030 0.00022 0.00042 0.00041 0.00033 0.00053 -0.00035 -0.00001 0.00004 -0.00028 0.00006 0.00012 -0.00032 0.00002 0.00008 0.00020 0.00010 0.00017 0.00025 0.00015 0.00023 0.00021 0.00011 0.00018 -0.00292 -0.00333 -0.00320 -0.00360 -0.00339 -0.00379 2.65879 1.88203 2.36231 2.91967 2.91845 2.09884 2.09828 2.91710 2.09381 2.09773 2.91079 2.09178 2.09118 2.94064 2.09298 2.09530 2.86444 2.09432 2.09346 2.78932 2.09512 2.09367 2.33214 2.03055 1.90232 1.96811 1.90863 1.90464 1.91148 1.91198 1.85559 1.96827 1.91225 1.90898 1.90547 1.90799 1.85758 1.95669 1.91747 1.91795 1.90917 1.90983 1.84964 1.98041 1.91356 1.91284 1.90216 1.88542 1.86581 1.97734 1.93768 1.94068 1.87932 1.88182 1.84049 1.98189 1.90600 1.90992 1.90311 1.89943 1.85953 2.12306 1.93604 2.22408 3.14325 3.14305 3.14946 3.13821 0.00271 -3.13791 3.13067 -1.02635 1.00362 0.99952 3.12568 -1.12753 -1.02357 1.10259 3.13256 3.13956 -1.01690 1.01164 -1.01408 1.11265 3.14119 1.01476 3.14149 -1.11316 3.13565 1.00446 -1.03842 1.00566 -1.12552 3.11478 -1.01993 3.13208 1.08919 -3.14066 -1.02348 1.01985 1.01106 3.12824 -1.11162 -1.00811 1.10907 -3.13079 -1.10839 1.01948 3.04879 1.02911 -3.12620 -1.09689 3.05030 -1.10501 0.92430 -3.11292 0.02971 1.02058 -2.11997 -0.95758 2.18506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000028 0.006811 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.489784e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 9 24 9 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 25 1.4069 0.9959 1.2503 1.545 1.5443 1.1107 1.1104 1.5437 1.108 1.11 1.5402 1.1069 1.1066 1.5561 1.1075 1.1088 1.5157 1.1083 1.1078 1.476 1.1087 1.1079 1.2342 1.0745 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 9 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 1 1 2 1 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 24 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 2 7 7 108.9811 112.768 109.3534 109.1235 109.5221 109.5473 106.3199 112.7672 109.5637 109.3758 109.1773 109.3231 106.4346 112.1094 109.8659 109.8919 109.3887 109.4213 105.9757 113.4651 109.6395 109.6042 108.9842 108.0196 106.9092 113.2908 111.016 111.2099 107.6658 107.8293 105.444 113.5526 109.2039 109.4244 109.0462 108.8319 106.5436 121.6411 110.943 127.4158 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A41 A42 A43 8 10 8 10 11 10 11 25 11 1 2 1 -1 -1 -2 180.1265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0239 180.4493 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 24 24 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 1 1 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 7 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 2 1 2 1 0.1615 -179.7613 179.3841 -58.798 57.514 57.275 179.0929 -64.5951 -58.6386 63.1793 179.4913 179.9114 -58.2328 57.9957 -58.0745 63.7813 180.0098 58.1734 180.0292 -63.7423 179.6391 57.5358 -59.5244 57.6031 -64.5002 178.4396 -58.461 179.4356 62.3754 -179.9264 -58.6402 58.4306 57.9453 179.2316 -63.6976 -57.7422 63.544 -179.3852 -63.5175 58.4065 174.6732 58.9493 -179.1267 -62.86 174.7575 -63.3185 52.9481 -178.1896 1.8932 58.6579 -121.2593 -54.671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,8,6,4,3,5,7,9,1,2/CRV:1.2,2.2,9.3,11.1/rA:25OO1CCCCCCC3C2C2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270173 0.000000 4.917349 4.378114 0.000000 6.255701 5.298991 1.532153 0.000000 3.735462 2.858749 1.532471 2.560934 0.000000 7.514393 6.772528 2.599617 1.534528 3.957357 0.000000 2.374094 2.436409 2.543887 3.919227 1.529655 5.140591 0.000000 8.833359 7.834367 3.973799 2.589350 5.149852 1.529865 6.478097 0.000000 1.358903 1.223066 3.901926 5.100938 2.541216 6.458865 1.512737 7.689571 0.000000 9.149301 7.941664 4.533310 3.099272 5.477753 2.492753 6.866119 1.469405 7.941182 0.000000 9.572407 8.229077 5.261070 3.898913 6.008310 3.549156 7.391487 2.669852 8.339280 1.200452 0.000000 5.056134 4.817544 1.096662 2.157565 2.160899 2.857895 2.795507 4.265471 4.203178 5.115050 5.992739 0.000000 5.023850 4.780029 1.097004 2.151844 2.156891 2.805786 2.741692 4.256284 4.160486 4.698624 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0.08679 0.03132 0.00495 -0.02200 0.01515 0.00318 0.00214 0.00368 -0.00778 0.00348 -0.00318 -0.00288 0.00583 0.01881 0.00059 -0.00539 -0.00628 -0.00262 0.00925 0.01442 -0.00979 0.00014 -0.00102 -0.01421 -0.05963 -0.02836 0.01904 0.00549 -0.14677 -0.01052 0.13694 -0.00284 0.06030 0.03879 -0.29633 0.41852 0.07344 0.10965 -0.08614 0.54130 -0.05540 0.07531 0.00450 0.10429 0.05702 0.01089 0.04027 0.04439 -0.00573 0.13922 -0.29840 -0.12273 0.65004 0.98354 -0.62926 0.04190 -0.00390 -0.00237 0.02688 -0.02297 -0.00737 -0.00674 -0.00683 -0.00466 0.00257 0.00114 -0.02580 0.00011 0.00000 -0.00001 -0.00001 0.00014 -0.00125 0.00001 0.00415 -0.00022 0.00019 0.00027 0.00059 -0.00035 0.00029 -0.00024 0.00653 -0.00866 0.00841 0.00697 -0.00205 0.00237 -0.00494 0.00309 -0.10659 -0.02938 0.00628 0.07869 -0.01197 -0.04717 -0.01933 0.03546 0.01531 -0.00801 0.01172 0.01183 0.00947 0.00574 -0.00320 -0.00741 -0.00001 0.00091 -0.00092 -0.00402 -0.00072 -0.00212 -0.01940 0.00747 0.00742 0.01252 -0.24372 0.01762 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85944 0.95187 0.86750 1.00284 1.22160 1.25358 0.18811 0.43415 0.48585 1.13248 0.85921 0.97530 0.83851 1.31002 1.06136 1.02793 0.44916 0.23514 0.32699 1.17426 0.81421 0.72443 0.60744 0.86679 0.89379 0.91437 0.04422 0.15103 0.17584 1.17425 0.81422 0.72435 0.60785 0.85875 0.90465 0.91336 0.03705 0.16116 0.17666 1.17425 0.81425 0.72443 0.60603 0.84969 0.90617 0.92235 0.04433 0.14108 0.19472 1.17427 0.81423 0.72612 0.60870 0.85105 0.90096 0.91898 0.03231 0.16557 0.19281 1.17420 0.81417 0.72856 0.62037 0.86671 0.90701 0.93143 0.07718 0.17008 0.20569 1.17420 0.81423 0.72821 0.64401 0.90970 0.86826 0.93128 0.13202 0.12204 0.19325 1.17461 0.81395 0.80968 0.21038 0.85502 0.85022 0.74963 0.09861 0.12426 0.15902 1.17457 0.81394 0.75925 0.25932 0.80532 0.93035 0.81291 0.13751 -0.05297 0.12116 1.17448 0.81407 0.73327 0.54649 0.81133 0.95393 0.82741 0.24551 0.18225 0.23990 0.51925 0.28890 0.51867 0.29117 0.51703 0.26217 0.51854 0.29134 0.51649 0.26502 0.51589 0.26343 0.51714 0.27126 0.51865 0.27979 0.51152 0.23884 0.51150 0.24000 0.51214 0.25749 0.51249 0.25208 0.47835 0.14423 0.50454 0.21982 0.4521 2.0528 -0.4879 2.1579 -62.5010 -67.6032 -66.9612 -0.0945 -2.4751 4.9326 3.1874 -1.9147 -1.2727 -0.0945 -2.4751 4.9326 112.8126 -13.8927 1.6935 -28.3931 -3.4460 -2.5288 0.1012 -1.8409 -7.6077 3.2164 -3834.4628 -420.6804 -152.4605 -123.2626 9.6437 82.1565 24.5313 -0.8967 -2.1514 -778.3123 -778.2123 -102.0737 86.9078 18.5530 3.7684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,8,6,4,3,5,7,9,1,2/CRV:1.2,2.2,9.3,11.1/rA:25OO1CCCCCCC3C2C2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321163 0.000000 4.967202 4.445645 0.000000 6.317163 5.367282 1.544997 0.000000 3.787838 2.915284 1.544334 2.572693 0.000000 7.539166 6.832380 2.572156 1.543704 3.951642 0.000000 2.408519 2.482594 2.558873 3.942159 1.540237 5.130999 0.000000 8.889523 7.916808 3.969704 2.591835 5.164515 1.556124 6.494307 0.000000 1.406850 1.250251 3.920693 5.125016 2.552612 6.459933 1.515702 7.716675 0.000000 9.258366 8.091418 4.540099 3.122218 5.529867 2.536899 6.922134 1.476040 8.025057 0.000000 9.731749 8.439495 5.294310 3.955391 6.101393 3.624007 7.489421 2.710210 8.476906 1.234189 0.000000 5.080458 4.879392 1.110656 2.181259 2.182860 2.795332 2.788942 4.253965 4.206619 5.118650 6.027724 0.000000 5.095554 4.866698 1.110358 2.178056 2.182965 2.802356 2.790004 4.253347 4.206710 4.673682 5.321761 1.777505 0.000000 6.518341 5.339322 2.181983 1.107975 2.809964 2.175851 4.239786 2.814119 5.258880 2.775170 3.299122 3.097223 2.529728 0.000000 6.497595 5.334361 2.181096 1.110047 2.797732 2.179279 4.231709 2.823961 5.246977 3.475290 4.346196 2.541183 3.095009 1.776442 0.000000 4.077399 2.855557 2.184501 2.809634 1.106917 4.245580 2.174758 5.291396 2.787570 5.744274 6.369809 2.543276 3.100084 3.143301 2.577832 0.000000 4.094758 2.832812 2.184597 2.808057 1.106599 4.251036 2.174943 5.291964 2.786390 5.355034 5.711452 3.100068 2.543458 2.590508 3.123272 1.767509 0.000000 7.624088 7.118076 2.800304 2.181498 4.244733 1.107538 5.249652 2.183913 6.639165 2.783338 3.682281 3.111740 2.572915 2.537975 3.095782 4.783174 4.454158 0.000000 7.625616 7.124865 2.815920 2.181956 4.248558 1.108762 5.261723 2.172173 6.645307 3.461017 4.624792 2.581789 3.151249 3.093270 2.527018 4.439096 4.791514 1.780544 0.000000 2.635096 3.163955 2.814607 4.256748 2.196625 5.277818 1.108334 6.699381 2.131980 7.039126 7.537245 3.135433 2.588029 4.455535 4.790238 3.104011 2.552183 5.160733 5.473913 0.000000 2.606725 3.185552 2.815747 4.259607 2.198686 5.274761 1.107817 6.700623 2.133740 7.340810 8.048457 2.588234 3.136052 4.799319 4.456850 2.555456 3.105280 5.447501 5.169960 1.763404 0.000000 9.027357 7.903387 4.263923 2.824304 5.287918 2.187625 6.682005 1.108691 7.806870 2.115645 3.248662 4.455163 4.793257 3.142258 2.602413 5.180208 5.473185 3.096646 2.518190 7.057769 6.835557 0.000000 9.722396 8.899902 4.757415 3.534267 6.078172 2.189905 7.314988 1.107907 8.614500 2.112319 3.239731 4.886477 4.925314 3.840717 3.803604 6.244070 6.275349 2.531955 2.453090 7.453388 7.428552 1.776562 0.000000 0.995933 2.389812 5.812552 7.083204 4.514932 8.377280 3.274383 9.672603 1.970422 9.980320 10.395686 5.974008 5.985069 7.212550 7.192418 4.680718 4.693437 8.498796 8.499305 3.544612 3.526925 9.761878 10.547739 0.000000 10.248430 8.872579 6.080864 4.823246 6.745582 4.631448 8.105710 3.784739 8.991211 2.308720 1.074532 6.902546 6.037809 4.017410 5.224929 7.046671 6.208290 4.594556 5.662786 8.101203 8.760851 4.280369 4.269773 10.859778 0.000000 2.9832056 0.2826171 0.2674531 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= 133 133 133 133 133 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 3985 LenP2D= 13565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.03D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 133 133 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.775267487349 -500.880222886641 -0.104955399291 -500.967919637379 -0.087696750739 -500.375383021854 0.592536615525 -501.026017139467 -0.650634117613 -501.077846488351 -0.051829348884 -501.083370423032 -0.005523934681 -501.083557744296 -0.000187321264 -501.083571686565 -0.000013942269 -501.083577394995 -0.000005708430 -501.083597825834 -0.000020430839 -501.083597742527 0.000000083307 -501.083597901973 -0.000000159445 -501.083597919040 -0.000000017067 -501.083597924766 -0.000000005726 -501.083597924964 -0.000000000197 -501.083597924971 -0.000000000008 -501.083597924980 -0.000000000009 -501.083597925 18 4.991317192979e+02 -2.275787425828e+03 7.220492889201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77859888e-01 8.07627561e-01 -1.91967893e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018670974 0.021109178 -0.014618981 0.000373058 -0.039616475 0.021140284 -0.002714886 0.002508169 -0.002173003 -0.001580572 -0.006282761 0.003576356 -0.001902463 -0.002484265 0.000509714 0.012873475 0.006932319 -0.004840915 -0.002425194 -0.002745710 0.003267980 -0.000680634 -0.006084989 -0.002100176 -0.023837626 0.021549692 -0.006283625 0.012103767 0.057453014 0.024801550 -0.014183007 -0.056464258 -0.022350492 0.001607919 0.008648073 0.002259338 0.000061097 0.002245265 -0.008715851 -0.002121241 -0.007419133 -0.001681016 -0.000153752 -0.001892729 0.008593970 0.000782515 -0.001872144 0.006155816 -0.000944895 -0.006138608 -0.001052182 -0.001343278 0.000872743 -0.006660976 0.000167727 0.008006051 0.002197212 0.001392923 0.004794081 -0.006979774 0.003168281 0.007800148 -0.002045154 -0.000417227 -0.000960870 0.007653609 -0.005899464 0.003965905 -0.001375133 0.008463241 -0.007932981 0.003132186 -0.001460738 -0.005989715 -0.002410739 0.057453014 0.013358758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.091444723608 -501.091468119486 -0.000023395878 -501.091467657131 0.000000462355 -501.091468250374 -0.000000593244 -501.091468275285 -0.000000024911 -501.091468278524 -0.000000003239 -501.091468279015 -0.000000000491 -501.091468279022 -0.000000000007 -501.091468279024 -0.000000000002 -501.091468279 9 4.984818530840e+02 -2.262950290799e+03 7.160294116682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O 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 -18.810070 -18.768350 -10.038896 -9.923398 -9.918425 -9.910318 -9.901852 -9.897822 -9.896351 -9.895605 -9.891317 -1.016086 -0.936238 -0.744059 -0.727448 -0.687875 -0.653031 -0.613675 -0.563480 -0.527026 -0.518880 -0.471604 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85936 0.95495 0.89069 0.99043 1.20714 1.24357 0.20951 0.44056 0.48946 1.13255 0.85916 0.97821 0.85293 1.30587 1.04259 1.02524 0.45476 0.25020 0.32913 1.17430 0.81423 0.72299 0.62259 0.86114 0.88809 0.90440 0.04644 0.14865 0.17361 1.17429 0.81423 0.72319 0.62216 0.85435 0.89824 0.90520 0.04289 0.16002 0.17684 1.17428 0.81426 0.72330 0.61996 0.84276 0.90261 0.91633 0.04708 0.14583 0.18869 1.17432 0.81424 0.72524 0.62535 0.84123 0.89205 0.91373 0.03696 0.16185 0.19131 1.17424 0.81419 0.72702 0.63526 0.86039 0.90355 0.92486 0.07217 0.17093 0.20425 1.17425 0.81424 0.72622 0.65902 0.90168 0.86292 0.92164 0.13518 0.12442 0.18778 1.17473 0.81392 0.81108 0.24809 0.84326 0.82543 0.73882 0.09725 0.11770 0.15737 1.17461 0.81401 0.76161 0.28483 0.79920 0.91181 0.80649 0.14606 -0.04573 0.12580 1.17451 0.81413 0.73675 0.55766 0.80422 0.93409 0.82128 0.25036 0.18387 0.24454 0.51352 0.30117 0.51335 0.29473 0.51212 0.26443 0.51319 0.29775 0.51218 0.27167 0.51188 0.26737 0.51298 0.27781 0.51381 0.28571 0.50570 0.24201 0.50603 0.24260 0.50708 0.26625 0.50776 0.25947 0.47351 0.15114 0.49956 0.22532 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.418070 -0.230648 -0.356433 -0.371414 -0.375091 -0.376278 -0.486868 -0.507327 0.172350 0.221330 -0.521409 0.185308 0.191915 0.223455 0.189061 0.216148 0.220751 0.209205 0.200475 0.252291 0.251365 0.226669 0.232762 0.375340 0.275114 0.00000 5.14733509e-02 8.09162015e-01 -2.03642694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1308 2.0567 -0.5176 2.1248 -65.7192 -67.3606 -67.4913 0.2147 -2.5996 5.0647 1.1378 -0.5036 -0.6342 0.2147 -2.5996 5.0647 101.4710 -14.8325 0.6209 -28.7405 -3.9862 -3.1020 -2.0078 -2.3133 -8.6682 2.5059 -4036.3026 -411.0970 -163.8202 -111.1826 10.3820 69.6904 26.3241 -12.1706 -0.6834 -792.6219 -806.0743 -102.2476 97.3726 17.5936 4.3115 0 -501.0914683 7.509E-9 5.281E-5 0.845933,-0.3743994,-0.4715335,0.1596093,-1.9327341,3.7655127 C01 [X(C9H14O2)] 0.0514734 0.809162 -0.2036427 @ 0.000044557 -0.000000392 -0.000035200 0.000031126 0.000197719 -0.000091544 -0.000017647 0.000007812 -0.000003186 -0.000013488 0.000036229 -0.000020808 -0.000022063 -0.000018801 0.000012369 0.000002751 -0.000047060 0.000025387 0.000014123 0.000058664 -0.000119156 0.000020721 0.000010040 -0.000006901 -0.000067076 -0.000258910 0.000169587 -0.000070087 -0.000088844 -0.000011797 0.000076537 0.000076846 -0.000004282 0.000007049 0.000006027 -0.000000259 0.000008347 0.000005905 -0.000001854 -0.000008320 -0.000008765 -0.000001557 -0.000006648 -0.000004584 0.000013676 -0.000002754 0.000006388 0.000007309 -0.000004774 -0.000001297 0.000000522 0.000006425 0.000008190 -0.000014751 0.000023237 0.000013878 -0.000005431 0.000008694 0.000014547 0.000033968 -0.000014853 -0.000012072 0.000037038 -0.000009691 -0.000011083 0.000001767 -0.000017627 -0.000006056 -0.000003020 0.000034464 0.000014491 -0.000002127 -0.000023003 0.000001128 0.000020248 140.0951 AuxInfo=1/0/N:11,10,8,6,4,3,5,7,9,1,2/CRV:1.2,2.2,9.3,11.1/rA:25OO1CCCCCCC3C2C2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035698 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,8,6,4,3,5,7,9,1,2/CRV:1.2,2.2,9.3,11.1/rA:25OO1CCCCCCC3C2C2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12780.inp" -scrdir="/scratch/" chk=000035698-Freq.chk nprocshared=8 mem=31GB #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 000035698 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 16 16 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000259 0.000054 0.098140 0.018082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.701211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.3475464253 138 320 138 42 42 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 25 25 25 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 0 140.0951 AuxInfo=1/0/N:11,10,8,6,4,3,5,7,9,1,2/CRV:1.2,2.2,9.3,11.1/rA:25OO1CCCCCCC3C2C2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321164 0.000000 4.967202 4.445645 0.000000 6.317163 5.367282 1.544997 0.000000 3.787837 2.915284 1.544335 2.572693 0.000000 7.539166 6.832380 2.572156 1.543704 3.951642 0.000000 2.408519 2.482595 2.558873 3.942158 1.540237 5.130999 0.000000 8.889523 7.916809 3.969705 2.591835 5.164516 1.556125 6.494307 0.000000 1.406850 1.250251 3.920692 5.125015 2.552611 6.459933 1.515702 7.716675 0.000000 9.258366 8.091418 4.540098 3.122218 5.529867 2.536898 6.922134 1.476039 8.025057 0.000000 9.731749 8.439495 5.294310 3.955391 6.101394 3.624006 7.489421 2.710209 8.476906 1.234190 0.000000 5.080458 4.879393 1.110657 2.181259 2.182861 2.795332 2.788942 4.253965 4.206619 5.118649 6.027724 0.000000 5.095554 4.866698 1.110358 2.178056 2.182965 2.802356 2.790003 4.253347 4.206710 4.673682 5.321761 1.777505 0.000000 6.518341 5.339322 2.181982 1.107975 2.809964 2.175851 4.239786 2.814119 5.258880 2.775170 3.299122 3.097223 2.529728 0.000000 6.497595 5.334362 2.181096 1.110048 2.797733 2.179279 4.231709 2.823962 5.246977 3.475290 4.346196 2.541183 3.095009 1.776442 0.000000 4.077400 2.855558 2.184501 2.809634 1.106917 4.245580 2.174758 5.291396 2.787570 5.744274 6.369809 2.543276 3.100084 3.143301 2.577832 0.000000 4.094758 2.832812 2.184596 2.808057 1.106598 4.251036 2.174942 5.291965 2.786389 5.355034 5.711453 3.100069 2.543458 2.590508 3.123272 1.767509 0.000000 7.624088 7.118076 2.800304 2.181497 4.244733 1.107538 5.249651 2.183913 6.639165 2.783338 3.682281 3.111740 2.572915 2.537975 3.095782 4.783174 4.454158 0.000000 7.625616 7.124865 2.815921 2.181956 4.248559 1.108763 5.261722 2.172174 6.645306 3.461017 4.624792 2.581788 3.151250 3.093271 2.527018 4.439097 4.791514 1.780545 0.000000 2.635096 3.163955 2.814607 4.256748 2.196624 5.277818 1.108334 6.699381 2.131980 7.039125 7.537245 3.135433 2.588029 4.455534 4.790239 3.104011 2.552182 5.160732 5.473913 0.000000 2.606725 3.185553 2.815747 4.259606 2.198685 5.274761 1.107817 6.700623 2.133739 7.340809 8.048457 2.588234 3.136051 4.799318 4.456850 2.555455 3.105279 5.447501 5.169959 1.763404 0.000000 9.027357 7.903387 4.263922 2.824304 5.287918 2.187624 6.682004 1.108691 7.806869 2.115644 3.248663 4.455162 4.793257 3.142258 2.602413 5.180208 5.473185 3.096646 2.518190 7.057768 6.835556 0.000000 9.722396 8.899902 4.757415 3.534268 6.078172 2.189905 7.314988 1.107907 8.614499 2.112319 3.239731 4.886477 4.925314 3.840718 3.803604 6.244070 6.275349 2.531956 2.453091 7.453388 7.428552 1.776562 0.000000 0.995933 2.389812 5.812551 7.083204 4.514931 8.377279 3.274383 9.672604 1.970422 9.980319 10.395686 5.974008 5.985069 7.212549 7.192418 4.680718 4.693436 8.498796 8.499305 3.544612 3.526925 9.761878 10.547738 0.000000 10.248430 8.872579 6.080864 4.823246 6.745583 4.631447 8.105710 3.784738 8.991211 2.308721 1.074532 6.902546 6.037809 4.017410 5.224929 7.046671 6.208290 4.594556 5.662787 8.101203 8.760850 4.280369 4.269773 10.859778 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:11,10,8,6,4,3,5,7,9,1,2/CRV:1.2,2.2,9.3,11.1/rA:25OO1CCCCCCC3C2C2HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.9832055 0.2826171 0.2674531 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= 4465 NPrTT= 22428 LenC2= 3985 LenP2D= 13565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.03D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 133 133 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.796405407425 -500.894047071353 -0.097641663929 -500.958095406675 -0.064048335322 -500.443811163682 0.514284242993 -501.046812564553 -0.603001400872 -501.080726707389 -0.033914142835 -501.091104171523 -0.010377464135 -501.091444307159 -0.000340135636 -501.091458085420 -0.000013778261 -501.091466625500 -0.000008540080 -501.091467665728 -0.000001040228 -501.091467690407 -0.000000024679 -501.091467724157 -0.000000033750 -501.091467736887 -0.000000012730 -501.091467744731 -0.000000007844 -501.091467745117 -0.000000000386 -501.091467745123 -0.000000000006 -501.091467745128 -0.000000000005 -501.091467745 18 4.984818469425e+02 -2.262950268044e+03 7.160294069310e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 4160749568 MDV= 4114673237 LenX= 4114673237 LenY= 4114653752 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348575. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.38D+02 4.94D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 3.56D+01 1.38D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 1.32D-01 9.27D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 4.58D-05 9.83D-04. 37 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 5.34D-09 9.05D-06. 4 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 3.02D-13 6.58D-08. 1 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 1.12D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 342 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.990 7.126 102.415 -1.127 -2.718 76.741 145.070 20.483 200.048 -2.208 -5.921 137.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.600S Fri May 5 11:33:53 2017 -18.81007 -18.76835 -10.03890 -9.92340 -9.91842 -9.91032 -9.90185 -9.89782 -9.89635 -9.89561 -9.89132 -1.01609 -0.93624 -0.74406 -0.72745 -0.68787 -0.65303 -0.61368 -0.56348 -0.52703 -0.51888 -0.47160 -0.44437 -0.44109 -0.42648 -0.41258 -0.40211 -0.39652 -0.37398 -0.36111 -0.35513 -0.33979 -0.32816 -0.31755 -0.29601 -0.29222 -0.28802 -0.28214 -0.27593 -0.23407 -0.23185 -0.23037 -0.05158 0.01081 0.01552 0.03790 0.07599 0.09113 0.09524 0.10509 0.11156 0.12832 0.13843 0.13900 0.14693 0.15165 0.16266 0.16453 0.17400 0.18249 0.18752 0.19726 0.20346 0.21265 0.23171 0.23739 0.23996 0.24068 0.24599 0.25729 0.27392 0.27787 0.29449 0.29738 0.30595 0.32074 0.33667 0.34798 0.35897 0.38175 0.38976 0.40636 0.41629 0.43433 0.43987 0.45044 0.46724 0.48359 0.48997 0.49622 0.49992 0.51864 0.56104 0.57801 0.60946 0.63755 0.65003 0.68671 0.75474 0.78947 0.80361 0.84441 0.84785 0.86279 0.87975 0.90513 0.93019 0.94550 0.95938 0.98579 1.00603 1.01540 1.02082 1.06478 1.09040 1.09984 1.14415 1.15456 1.16941 1.23085 1.23776 1.28033 1.33837 1.37407 1.49203 1.56350 1.67715 22.36733 22.40433 22.52331 22.58033 22.61888 22.65086 22.66922 22.68024 22.76031 41.45164 41.52104 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.418069 -0.230647 -0.356431 -0.371431 -0.375102 -0.376246 -0.486865 -0.507341 0.172348 0.221330 -0.521405 0.185308 0.191915 0.223458 0.189061 0.216150 0.220754 0.209197 0.200471 0.252291 0.251365 0.226671 0.232763 0.375340 0.275114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.042729 -0.230647 0.020792 0.041088 0.061803 0.033422 0.016791 -0.047907 0.172348 0.221330 -0.246292 0.00000 -4.55513176e-02 -8.11957265e-01 -1.93655426e-01 1.17990491e+02 7.12602869e+00 1.02415277e+02 -1.12653195e+00 -2.71813062e+00 7.67413886e+01 0.0005 0.0007 0.0008 4.8937 8.8726 15.8850 19.2715 37.8646 62.2162 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4850 37.8354 62.0704 63.7212 88.0145 123.0513 136.5620 180.2368 195.0061 237.0192 330.8859 333.2262 400.5275 482.0531 501.2709 545.8541 590.0984 633.8303 636.9968 640.8888 726.3910 747.7501 806.5646 841.4205 860.8538 876.8875 961.2143 995.3271 1024.8739 1048.0729 1070.5985 1083.7925 1096.6226 1103.6651 1130.2735 1195.7854 1223.0587 1236.0173 1261.9984 1273.3217 1290.6239 1297.5077 1305.2671 1320.3324 1346.4073 1365.4587 1374.7859 1437.3604 1457.2401 1462.4792 1465.0748 1473.6695 1485.9614 1668.8227 2136.6279 2952.1334 2965.6294 2972.2268 2979.8569 2985.9827 2994.9332 2997.6053 3018.3134 3025.9742 3031.1350 3049.9189 3063.9999 3427.1466 3512.5464 7.7816 4.5957 2.3262 2.9496 3.3866 2.4338 1.9753 3.5171 2.8201 5.3016 3.0078 3.4502 4.0232 3.5967 1.7780 3.3582 4.4831 1.2315 1.3252 1.2197 1.0914 1.2484 1.5884 2.5099 3.8876 1.7374 1.4466 3.4253 3.5154 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