Gaussian 09 GINC-KIMIK2072 CBGUSER 000279076 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,11,5,6,10,4,7,8,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:32OOOCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;s3s7;s7;;s8s10;s9s10;s10;s13;s3;s14;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13469.inp" -scrdir="/scratch/" chk=000279076.chk nprocshared=4 mem=3GB #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 000279076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 13 14 14 15 15 15 16 16 16 4 5 6 7 8 15 5 6 17 18 19 20 21 8 9 11 12 22 11 12 13 23 24 14 25 16 26 27 28 29 30 31 32 1.5132 1.5137 1.4862 1.407 1.4079 1.4646 1.4957 1.5125 1.0973 1.0963 1.097 1.1024 1.1077 1.4281 1.4125 1.4122 1.4067 1.0948 1.4234 1.4217 1.4775 1.0955 1.0944 1.3643 1.1013 1.5099 1.1001 1.1 1.1073 1.1072 1.1082 1.1082 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 8 1 1 5 5 6 1 1 4 4 18 2 2 2 4 4 20 2 2 8 3 3 7 7 7 12 11 11 12 8 8 10 9 9 10 10 10 14 13 13 16 3 3 3 27 27 28 14 14 14 30 30 31 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 15 6 17 6 17 17 18 19 18 19 19 4 20 21 20 21 21 8 9 9 7 11 11 12 22 22 12 13 13 10 23 23 10 24 24 14 25 25 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.5382 117.5656 114.1955 114.1067 120.6841 118.5912 116.0392 114.8023 114.7198 119.498 118.8991 116.1353 105.557 110.5029 109.5634 111.2661 110.9149 108.9973 124.4452 116.6372 118.7781 116.3854 124.0996 119.5058 121.4483 117.3526 121.1989 117.9748 118.4144 123.6099 121.7713 119.8498 118.3738 120.501 119.1338 120.3633 127.3476 115.2442 117.4082 124.5888 119.5746 115.8366 105.0902 111.3976 111.1753 109.6624 109.7312 109.6855 111.2224 111.22 111.6016 106.5034 108.0335 108.0448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 7 7 7 6 6 15 15 8 8 8 6 6 17 17 1 1 1 5 5 5 17 17 17 2 2 9 9 2 2 8 8 3 3 7 7 7 7 22 22 12 12 13 13 11 11 13 13 11 11 12 12 10 10 25 25 13 13 13 26 26 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 6 6 6 7 7 8 8 15 15 15 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 4 20 21 8 9 7 11 27 28 29 18 19 18 19 2 20 21 2 20 21 2 20 21 3 11 3 11 12 22 12 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 14 25 14 25 16 26 16 26 30 31 32 30 31 32 162.9073 -76.691 43.4226 47.5397 -136.8192 178.456 -0.4293 -179.1485 62.1692 -60.4999 -154.3597 -1.4399 0.4296 153.3494 162.0077 42.1073 -79.4053 93.2894 -26.6109 -148.1235 -62.1119 177.9878 56.4752 -1.8156 177.1239 -177.37 1.5694 -176.5965 3.2194 -0.6973 179.1186 177.6289 -1.5385 -1.2237 179.6088 -0.5678 179.9178 179.6234 0.109 -0.0309 179.1484 -179.6972 -0.5179 0.9277 -179.564 -179.4247 0.0837 -179.681 0.2691 0.6728 -179.3771 -179.9834 0.0303 0.0674 -179.9189 120.8449 -120.6211 0.1182 -59.1684 59.3656 -179.8951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7175 LenP2D= 23273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.49D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00458 0.00635 0.00832 0.00874 0.01353 0.01438 0.01573 0.01643 0.01784 0.01809 0.01825 0.01863 0.01873 0.01911 0.01951 0.01970 0.02080 0.02272 0.02562 0.03151 0.04294 0.05815 0.06333 0.07027 0.07159 0.09846 0.10532 0.10729 0.13303 0.13894 0.15546 0.15962 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16044 0.16196 0.16219 0.19626 0.21886 0.22001 0.22285 0.22619 0.23433 0.24482 0.24634 0.24911 0.26107 0.26639 0.28211 0.29983 0.31353 0.31375 0.32289 0.32565 0.32794 0.32796 0.32890 0.32903 0.33187 0.33252 0.33543 0.33677 0.33681 0.33917 0.34022 0.34097 0.34229 0.34267 0.34301 0.34726 0.35735 0.36808 0.37558 0.39766 0.42275 0.42929 0.43224 0.43694 0.44887 0.45354 0.53767 0.57452 RFO step: Lambda=-1.65296782D-08. 1 2 3 0.00187881 0.00000283 0.00000000 0.00000216 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.85935 2.85962 2.80849 2.65816 2.66046 2.76756 2.82650 2.85830 2.07344 2.07170 2.07304 2.08333 2.09288 2.69863 2.66930 2.66872 2.65833 2.06882 2.68992 2.68649 2.79203 2.07012 2.06821 2.57787 2.08116 2.85332 2.07896 2.07868 2.09259 2.09227 2.09413 2.09420 2.08724 2.07082 2.05211 1.99282 1.99169 2.10604 2.07007 2.02545 2.00394 2.00255 2.08570 2.07539 2.02643 1.84285 1.92787 1.91347 1.94174 1.93624 1.90125 2.17242 2.03526 2.07313 2.03089 2.16635 2.08579 2.11951 2.04826 2.11540 2.05905 2.06699 2.15713 2.12525 2.09175 2.06608 2.10328 2.07926 2.10060 2.22255 2.01144 2.04920 2.17437 2.08711 2.02170 1.83427 1.94426 1.94050 1.91385 1.91515 1.91430 1.94116 1.94125 1.94780 1.85889 1.88557 1.88562 2.80253 -1.37960 0.71570 0.81377 -2.40297 3.11475 -0.00786 -3.12528 1.08660 -1.05438 -2.69410 -0.02583 0.00792 2.67619 2.82212 0.73018 -1.38934 1.62336 -0.46858 -2.58810 -1.08935 3.10189 0.98238 -0.03116 3.09238 -3.09609 0.02745 -3.08258 0.05628 -0.01167 3.12719 3.09974 -0.02637 -0.02230 3.13477 -0.01010 -3.14146 3.13433 0.00297 0.00071 3.12704 -3.13539 -0.00906 0.01552 -3.13643 -3.13187 -0.00064 3.13519 -0.00601 -0.00058 3.14141 -3.14135 -0.00013 -0.00016 3.14106 2.10868 -2.10560 0.00160 -1.03255 1.03636 -3.13963 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 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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 0.00011 0.00010 -0.00008 0.00001 0.00007 -0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00027 -0.00005 0.00002 -0.00007 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00005 -0.00007 0.00004 0.00001 0.00015 -0.00015 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00031 0.00022 0.00028 -0.00146 -0.00136 0.00011 0.00012 -0.00031 -0.00033 -0.00031 0.00004 0.00006 0.00007 0.00009 -0.00060 -0.00057 -0.00056 -0.00063 -0.00061 -0.00059 -0.00065 -0.00063 -0.00061 0.00001 0.00001 -0.00008 -0.00008 -0.00005 0.00000 0.00005 0.00010 0.00003 0.00011 0.00003 0.00011 0.00004 0.00009 -0.00001 0.00004 0.00005 -0.00003 0.00000 -0.00008 -0.00008 -0.00014 -0.00003 -0.00009 -0.00058 -0.00055 -0.00064 -0.00060 -0.00003 -0.00005 -0.00007 -0.00008 0.00006 0.00005 0.00004 0.00008 0.00007 0.00006 -0.00002 -0.00001 -0.00002 -0.00006 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00006 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00010 0.00006 0.00003 -0.00002 -0.00003 -0.00004 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00008 -0.00003 0.00000 -0.00003 -0.00002 0.00019 -0.00014 -0.00004 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00019 -0.00015 -0.00015 -0.00090 -0.00077 0.00045 0.00049 0.00014 0.00016 0.00014 0.00003 0.00006 -0.00002 0.00001 -0.00042 -0.00052 -0.00047 -0.00042 -0.00052 -0.00047 -0.00035 -0.00045 -0.00041 0.00025 0.00022 0.00013 0.00009 -0.00019 -0.00013 -0.00006 0.00000 -0.00009 -0.00008 -0.00005 -0.00004 -0.00001 0.00002 -0.00008 -0.00005 -0.00002 -0.00003 0.00006 0.00004 0.00005 0.00002 -0.00003 -0.00006 -0.00037 -0.00032 -0.00029 -0.00024 -0.00001 -0.00003 -0.00006 -0.00008 0.00004 0.00006 0.00005 0.00006 0.00008 0.00007 0.00009 0.00008 -0.00010 -0.00004 0.00008 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00001 0.00005 -0.00008 -0.00003 -0.00006 0.00007 -0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00006 0.00012 0.00002 -0.00007 0.00001 -0.00002 0.00034 -0.00029 -0.00004 0.00006 -0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00002 0.00004 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00012 0.00007 0.00013 -0.00235 -0.00213 0.00056 0.00060 -0.00017 -0.00017 -0.00017 0.00007 0.00012 0.00005 0.00010 -0.00102 -0.00109 -0.00103 -0.00106 -0.00113 -0.00107 -0.00101 -0.00108 -0.00102 0.00027 0.00023 0.00005 0.00001 -0.00024 -0.00013 -0.00001 0.00010 -0.00006 0.00003 -0.00002 0.00007 0.00002 0.00012 -0.00009 0.00000 0.00003 -0.00006 0.00005 -0.00004 -0.00003 -0.00012 -0.00005 -0.00015 -0.00095 -0.00087 -0.00093 -0.00085 -0.00004 -0.00008 -0.00012 -0.00016 0.00010 0.00011 0.00009 0.00014 0.00014 0.00013 2.85944 2.85971 2.80840 2.65812 2.66054 2.76755 2.82649 2.85832 2.07343 2.07169 2.07303 2.08331 2.09288 2.69862 2.66933 2.66872 2.65831 2.06881 2.68993 2.68649 2.79202 2.07012 2.06821 2.57788 2.08115 2.85332 2.07896 2.07868 2.09259 2.09227 2.09413 2.09421 2.08724 2.07118 2.05212 1.99287 1.99161 2.10601 2.07001 2.02553 2.00392 2.00252 2.08569 2.07539 2.02646 1.84279 1.92800 1.91349 1.94167 1.93625 1.90124 2.17276 2.03497 2.07309 2.03096 2.16630 2.08578 2.11955 2.04823 2.11540 2.05899 2.06701 2.15717 2.12531 2.09172 2.06605 2.10329 2.07925 2.10060 2.22256 2.01145 2.04918 2.17438 2.08708 2.02173 1.83426 1.94428 1.94050 1.91384 1.91515 1.91429 1.94117 1.94125 1.94778 1.85888 1.88559 1.88561 2.80265 -1.37954 0.71584 0.81141 -2.40511 3.11531 -0.00726 -3.12545 1.08643 -1.05455 -2.69403 -0.02570 0.00797 2.67629 2.82110 0.72909 -1.39037 1.62230 -0.46971 -2.58916 -1.09036 3.10081 0.98136 -0.03089 3.09261 -3.09604 0.02746 -3.08282 0.05615 -0.01168 3.12729 3.09968 -0.02634 -0.02233 3.13484 -0.01007 -3.14134 3.13424 0.00297 0.00074 3.12698 -3.13534 -0.00910 0.01549 -3.13656 -3.13193 -0.00079 3.13424 -0.00688 -0.00151 3.14056 -3.14140 -0.00021 -0.00029 3.14090 2.10878 -2.10548 0.00169 -1.03242 1.03650 -3.13951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.008579 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.868850e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 13 14 14 15 15 15 16 16 16 4 5 6 7 8 15 5 6 17 18 19 20 21 8 9 11 12 22 11 12 13 23 24 14 25 16 26 27 28 29 30 31 32 1.5131 1.5132 1.4862 1.4066 1.4079 1.4645 1.4957 1.5125 1.0972 1.0963 1.097 1.1025 1.1075 1.4281 1.4125 1.4122 1.4067 1.0948 1.4234 1.4216 1.4775 1.0955 1.0945 1.3641 1.1013 1.5099 1.1001 1.1 1.1074 1.1072 1.1082 1.1082 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 8 1 1 5 5 6 1 1 4 4 18 2 2 2 4 4 20 2 2 8 3 3 7 7 7 12 11 11 12 8 8 10 9 9 10 10 10 14 13 13 16 3 3 3 27 27 28 14 14 14 30 30 31 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 15 6 17 6 17 17 18 19 18 19 19 4 20 21 20 21 21 8 9 9 7 11 11 12 22 22 12 13 13 10 23 23 10 24 24 14 25 25 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.6491 117.5773 114.1802 114.1155 120.6671 118.6062 116.0499 114.8174 114.7376 119.5016 118.9113 116.1061 105.5876 110.4589 109.6338 111.2537 110.9383 108.9337 124.4707 116.6116 118.7817 116.3617 124.1226 119.5069 121.4392 117.3569 121.2037 117.9747 118.43 123.5945 121.7678 119.8486 118.3779 120.509 119.1329 120.3555 127.3427 115.247 117.4103 124.5823 119.5826 115.835 105.0958 111.3978 111.1826 109.6553 109.7299 109.6811 111.2201 111.2253 111.6005 106.5064 108.0355 108.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 7 6 6 15 15 8 8 8 6 6 17 17 1 1 1 5 5 5 17 17 17 2 2 9 9 2 2 8 8 3 3 7 7 7 7 22 22 12 12 13 13 11 11 13 13 11 11 12 12 10 10 25 25 13 13 13 26 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 6 6 6 7 7 8 8 15 15 15 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 4 20 21 8 9 7 11 27 28 29 18 19 18 19 2 20 21 2 20 21 2 20 21 3 11 3 11 12 22 12 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 14 25 14 25 16 26 16 26 30 31 32 30 31 160.5733 -79.0455 41.0067 46.6255 -137.6802 178.462 -0.4503 -179.0655 62.2574 -60.4113 -154.3606 -1.4797 0.4536 153.3345 161.6955 41.8362 -79.6031 93.0115 -26.8478 -148.2871 -62.4154 177.7254 56.2861 -1.7851 177.1803 -177.3927 1.5727 -176.6188 3.2245 -0.6684 179.1749 177.6022 -1.511 -1.278 179.6089 -0.5786 -179.9923 179.5841 0.1704 0.0406 179.1663 -179.6447 -0.519 0.8891 -179.7044 -179.4431 -0.0366 179.6331 -0.3442 -0.0332 179.9895 -179.9864 -0.0077 -0.0094 179.9692 120.8184 -120.6418 0.0917 -59.1609 59.3788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,9,11,5,6,10,4,7,8,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:32OOOCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;s3s7;s7;;s8s10;s9s10;s10;s13;s3;s14;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757883 0.000000 5.025295 2.851626 0.000000 1.513191 2.387945 4.305807 0.000000 1.513716 3.326865 4.947605 1.495691 0.000000 2.540352 1.486239 2.862242 1.512483 2.614101 0.000000 4.990079 1.406982 2.410125 3.697043 4.693437 2.487276 0.000000 5.578187 2.508382 1.407918 4.536147 5.413823 3.093527 1.428079 0.000000 6.025925 2.399334 3.703608 4.608134 5.675654 3.642423 1.412506 2.444747 0.000000 7.748094 4.268451 3.788322 6.519790 7.544401 5.209670 2.865340 2.477365 2.455652 0.000000 6.954425 3.772054 2.491173 5.891204 6.816164 4.453553 2.453625 1.412207 2.803832 1.423434 0.000000 7.322345 3.707843 4.240079 5.952056 7.026561 4.858007 2.459130 2.834438 1.406705 1.421711 2.438443 0.000000 9.185570 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0.000000 2.696329 2.138228 2.338587 2.170826 2.739671 1.102428 2.912238 3.059263 4.254538 5.443838 4.445803 5.343008 6.832842 7.982423 3.518218 9.363589 3.127804 3.813000 2.540957 0.000000 2.973524 2.130360 3.043029 2.170428 3.481485 1.107699 2.672205 3.144382 3.691810 5.057241 4.345564 4.768460 6.430334 7.443226 4.270689 8.843451 2.574087 4.393965 3.805277 1.799271 0.000000 5.959718 2.563004 4.556426 4.469158 5.529513 3.841189 2.148185 3.423725 1.094770 3.454975 3.898288 2.184681 4.734910 5.197177 5.853114 6.696955 4.207083 5.985446 5.815305 4.633283 3.956674 0.000000 7.581446 4.675108 2.755376 6.658853 7.510485 5.172320 3.448041 2.175855 3.899244 2.169847 1.095459 3.426746 2.668312 4.032195 2.544823 5.025101 7.150326 8.465797 7.190478 4.977376 5.029500 4.993729 0.000000 8.147875 4.560986 5.333587 6.727694 7.821276 5.761215 3.439967 3.928651 2.162322 2.189074 3.439433 1.094426 2.807416 2.827571 6.203108 4.279049 6.574640 8.390438 7.951247 6.336267 5.648707 2.506706 4.341945 0.000000 9.550792 6.279532 4.999705 8.458130 9.433351 7.041688 4.885774 4.048488 4.642842 2.187204 2.636984 3.496948 1.101294 2.111252 4.866637 2.741229 8.739734 10.301308 9.216900 7.069476 6.805003 5.627353 2.339489 3.884372 0.000000 10.096281 6.520576 6.591378 8.740137 9.839085 7.623515 5.235626 5.240598 4.184014 2.812051 4.209763 2.813123 2.133805 1.100135 7.067388 2.222104 8.656891 10.478293 9.877709 8.055930 7.405469 4.683257 4.690289 2.182000 3.093646 0.000000 5.875215 4.732182 2.047892 5.626989 5.949478 4.354957 4.457627 3.332944 5.730597 5.373033 3.952888 6.112608 6.268782 7.627526 1.099981 8.660401 6.549256 7.013199 5.318431 3.456378 4.499784 6.603310 3.638818 7.199867 5.947724 8.153602 0.000000 6.605742 4.845962 2.134169 6.122991 6.824341 4.660485 4.125787 2.787528 5.146835 4.239469 2.876912 5.202193 4.932234 6.281676 1.107340 7.226561 6.846769 7.894371 6.412028 4.098351 4.454182 6.143325 2.341835 6.237571 4.522733 6.897892 1.804399 0.000000 6.971037 4.802895 2.131283 6.363422 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5.712912 5.114664 3.275385 2.172356 8.256098 1.108165 11.018943 12.696617 11.910481 10.042128 9.580164 7.122185 5.744430 4.676091 3.518033 2.590959 9.340424 8.022736 7.765075 0.000000 12.103373 8.708042 8.189922 10.848441 12.016915 9.625081 7.343842 6.998738 6.502947 4.589861 5.714377 5.114713 3.274534 2.172451 8.283961 1.108205 10.798002 12.736014 12.033681 9.974214 9.236391 7.117872 5.749887 4.676297 3.516550 2.592348 9.375052 7.849275 7.997675 1.775950 0.000000 11.826292 8.436908 7.415243 10.649399 11.702726 9.304073 7.032656 6.390995 6.462753 4.169924 4.998206 5.103789 2.692518 2.174325 7.256948 1.104519 10.780105 12.504373 11.564022 9.459720 8.995662 7.271699 4.754134 4.987659 2.422068 3.131990 8.321604 6.850103 6.811333 1.790503 1.790562 0.000000 1.2674898 0.2013631 0.1779646 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= 182 182 182 183 183 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8256 NPrTT= 42000 LenC2= 7173 LenP2D= 23275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.386993343022 -729.447277890291 -0.060284547269 -729.561583384441 -0.114305494150 -729.214298623460 0.347284760981 -729.572901268503 -0.358602645043 -729.611086061498 -0.038184792995 -729.611469328935 -0.000383267438 -729.611499415656 -0.000030086721 -729.611501506535 -0.000002090879 -729.611536526733 -0.000035020198 -729.611536577441 -0.000000050708 -729.611536642126 -0.000000064685 -729.611536696499 -0.000000054373 -729.611536700222 -0.000000003722 -729.611536700349 -0.000000000127 -729.611536700402 -0.000000000054 -729.611536700387 0.000000000016 -729.611536700 17 7.260566104317e+02 -3.750222240124e+03 1.270571847387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06870500e+00 5.81113330e-01 3.25561674e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000108518 -0.000018172 0.000145514 0.000104586 0.000060836 -0.000009241 0.000059668 -0.000046400 0.000006002 -0.000014836 -0.000076710 -0.000077383 -0.000000003 0.000016972 -0.000135428 -0.000115913 0.000037606 0.000106964 -0.000119108 -0.000020584 -0.000025148 -0.000051716 -0.000014110 0.000033871 -0.000033651 0.000008713 -0.000002563 -0.000001453 -0.000039400 0.000010508 0.000012181 -0.000010244 -0.000013478 0.000084660 0.000074503 0.000007515 0.000111948 -0.000118690 0.000006016 -0.000167564 0.000076870 0.000013600 -0.000011499 0.000019817 0.000004671 0.000001307 -0.000002351 0.000003270 -0.000004365 0.000027000 -0.000008213 0.000004750 0.000005442 0.000008726 -0.000020861 0.000026756 0.000023055 -0.000007239 -0.000024064 -0.000013711 0.000035441 0.000011525 -0.000036864 -0.000009362 -0.000000680 -0.000003964 0.000007005 -0.000008396 0.000000464 0.000022729 -0.000010556 -0.000018400 0.000006801 0.000001548 -0.000007408 -0.000004156 -0.000005512 0.000011261 0.000004532 0.000017203 -0.000008651 -0.000016695 0.000015529 -0.000000455 0.000002828 0.000000412 -0.000005336 -0.000005117 0.000000538 -0.000000829 0.000010760 -0.000008951 -0.000012122 0.000005824 0.000003551 -0.000002240 0.000167564 0.000047494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.611467889998 -729.611526081605 -0.000058191607 -729.611540227092 -0.000014145487 -729.611537774774 0.000002452318 -729.611540835235 -0.000003060461 -729.611540878120 -0.000000042884 -729.611540894636 -0.000000016516 -729.611540897119 -0.000000002483 -729.611540897271 -0.000000000152 -729.611540897270 0.000000000001 -729.611540897308 -0.000000000037 -729.611540897 11 7.260575341032e+02 -3.750096737888e+03 1.270508288681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798734 -18.782370 -18.773305 -9.967412 -9.959612 -9.956757 -9.955377 -9.948776 -9.947286 -9.915461 -9.906993 -9.903911 -9.903875 -9.900954 -9.900448 -9.893282 -0.976664 -0.961302 -0.949579 -0.779293 -0.724902 -0.693126 -0.685727 -0.662746 -0.639734 -0.607787 -0.597409 -0.553328 -0.545243 -0.531814 -0.498999 -0.479667 -0.454882 -0.449795 -0.442221 -0.422783 -0.419186 -0.413650 -0.399069 -0.388273 -0.379946 -0.367085 -0.365536 -0.361483 -0.348745 -0.340199 -0.330254 -0.325129 -0.323314 -0.303458 -0.299537 -0.290987 -0.285297 -0.271021 -0.255378 -0.227053 -0.214253 -0.206904 -0.174656 -0.057170 -0.030388 0.007014 0.024014 0.034519 0.040226 0.081041 0.088899 0.099342 0.103917 0.104611 0.109853 0.112830 0.118863 0.122347 0.135947 0.152881 0.155584 0.160050 0.162353 0.163412 0.167580 0.169208 0.180253 0.188403 0.205174 0.211487 0.216897 0.225084 0.233193 0.241764 0.255257 0.257013 0.263966 0.268615 0.273880 0.282071 0.286140 0.286631 0.298654 0.305416 0.309912 0.313344 0.321247 0.331699 0.333815 0.342010 0.351177 0.354003 0.363267 0.374634 0.378898 0.388301 0.400192 0.401764 0.411478 0.414534 0.421273 0.427710 0.439391 0.442814 0.450156 0.470533 0.481570 0.484425 0.494934 0.529694 0.540644 0.548031 0.567031 0.596548 0.631848 0.638356 0.657700 0.663943 0.715623 0.724739 0.747074 0.765064 0.785509 0.807572 0.827722 0.845922 0.859850 0.876295 0.891777 0.902239 0.913414 0.941981 0.946823 0.969360 0.986078 1.007092 1.034118 1.041193 1.048644 1.058284 1.061502 1.070201 1.073288 1.084063 1.117164 1.129143 1.151221 1.165545 1.207204 1.231623 1.269279 1.274803 1.303223 1.332006 1.347838 1.411547 1.450768 1.603904 1.770996 1.791995 22.277969 22.412997 22.487250 22.510936 22.550555 22.567302 22.589560 22.618298 22.628508 22.663082 22.732710 22.741686 22.791715 41.474126 41.556217 41.566167 29.116491 29.116826 29.118830 15.955651 15.955934 15.958323 15.956903 15.958081 15.957612 15.955018 15.953296 15.956311 15.954326 15.955056 15.954585 15.956864 2.485361 2.335892 2.567886 1.557414 1.567192 1.628523 1.682673 1.714416 1.591803 1.787203 1.733620 1.497748 1.597588 1.465996 1.453845 1.460507 1.255750 1.473898 1.397446 1.319746 1.226444 1.375268 1.241390 1.339065 1.395416 1.277979 0.935212 1.351159 1.275169 1.243088 1.789486 1.327853 1.526442 1.725222 1.444863 1.497487 2.032600 1.744075 1.814895 1.645138 2.291393 1.505707 1.668803 1.475013 1.506035 2.237689 1.661059 2.025590 2.042887 1.102042 1.511146 1.221547 1.297774 1.199161 1.658604 1.383872 1.691657 1.245294 1.309778 1.210054 1.306838 1.651852 1.426913 1.316755 0.923072 1.366416 1.399070 1.894917 1.624271 1.396550 1.243801 1.547159 1.431573 1.256929 1.344089 1.392337 1.262044 1.455513 1.697203 1.503605 1.520181 1.366510 1.527105 1.239275 1.527572 1.670696 1.466353 1.524826 1.467650 1.495233 1.634512 1.867009 1.874928 2.184508 1.646369 2.093272 2.034937 1.898833 1.830915 2.238946 1.727355 2.273913 1.752391 2.058265 1.927820 1.587058 2.140903 1.886736 1.680542 2.058094 1.924929 1.949642 2.504316 2.999049 2.963709 2.421556 2.172096 2.289538 2.363409 2.324784 2.502779 2.567151 2.491721 2.586988 2.544166 2.891805 2.787610 2.901147 3.124071 2.858179 2.808917 2.943368 2.885685 2.910644 2.951070 2.853294 2.672072 2.743872 2.696583 2.655374 2.607852 2.757956 2.778376 2.720128 2.723348 2.880651 2.982908 2.711736 2.767347 2.921433 2.686393 2.782711 2.768541 2.777314 2.941425 2.830855 2.875733 5.022783 5.399946 5.418200 57.408895 57.412973 57.403549 57.390809 57.403581 57.402435 57.407033 57.380717 57.392917 57.391807 57.400310 57.394934 57.381881 105.849638 105.841774 105.841225 7.260575341032D+02 PT1158.700S 2018-04-27T20:18:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302966 -0.285485 -0.289759 -0.040802 -0.348520 -0.285794 0.206990 0.220604 -0.346348 0.564198 -0.550295 -0.420901 -0.330182 -0.165906 -0.534182 -0.742613 0.243339 0.223702 0.223282 0.241313 0.212594 0.247184 0.238222 0.225147 0.218106 0.213146 0.244798 0.222687 0.226013 0.225127 0.225051 0.222251 0.00000 -9.95676 -9.95538 -9.94878 -9.94729 -9.91546 -9.90699 -9.90391 -9.90387 -9.90095 -9.90045 -9.89328 -0.97666 -0.96130 -0.94958 -0.77929 -0.72490 -0.69313 -0.68573 -0.66275 -0.63973 -0.60779 -0.59741 -0.55333 -0.54524 -0.53181 -0.49900 -0.47967 -0.45488 -0.44980 -0.44222 -0.42278 -0.41919 -0.41365 -0.39907 -0.38827 -0.37995 -0.36709 -0.36554 -0.36148 -0.34875 -0.34020 -0.33025 -0.32513 -0.32331 -0.30346 -0.29954 -0.29099 -0.28530 -0.27102 -0.25538 -0.22705 -0.21425 -0.20690 -0.17466 -0.05717 -0.03039 0.00701 0.02401 0.03452 0.04023 0.08104 0.08890 0.09934 0.10392 0.10461 0.10985 0.11283 0.11886 0.12235 0.13595 0.15288 0.15558 0.16005 0.16235 0.16341 0.16758 0.16921 0.18025 0.18840 0.20517 0.21149 0.21690 0.22508 0.23319 0.24176 0.25526 0.25701 0.26397 0.26862 0.27388 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13277 0.85893 0.98018 0.96309 1.04517 1.29579 0.95661 0.33133 0.45588 0.28305 1.13232 0.85940 0.94098 0.91149 0.96123 1.30350 1.16446 0.17915 0.45001 0.38223 1.13231 0.85938 0.94152 0.91010 1.16037 0.97767 1.29488 0.38106 0.16991 0.46209 1.17443 0.81402 0.76631 0.51952 0.78862 0.93496 0.83705 -0.01352 0.14198 0.07852 1.17442 0.81424 0.76746 0.59670 0.88778 0.96025 0.74369 0.13681 0.20526 0.06175 1.17443 0.81410 0.75260 0.62901 0.78897 0.94874 0.84944 0.03481 0.14693 0.14499 1.17439 0.81398 0.76630 0.33146 0.77360 0.92632 0.84746 -0.02894 -0.00210 0.19233 1.17441 0.81390 0.76731 0.33822 0.88216 0.81525 0.84681 0.00595 -0.05568 0.19131 1.17437 0.81404 0.75094 0.54676 0.92034 0.91180 0.78999 0.03207 0.15928 0.24638 1.17437 0.81392 0.75700 0.42382 0.90731 0.90245 0.78941 -0.12410 -0.35116 0.14265 1.17429 0.81398 0.74180 0.57551 0.90026 0.92309 0.81835 0.15519 0.15995 0.28728 1.17434 0.81405 0.74682 0.55884 0.91774 0.91283 0.79383 0.14130 0.12618 0.23490 1.17441 0.81400 0.75579 0.49678 0.90479 0.91522 0.78842 0.04338 0.17867 0.25881 1.17444 0.81413 0.75225 0.50049 0.89939 0.91281 0.76437 0.00225 0.11840 0.22739 1.17435 0.81430 0.74823 0.68757 0.95331 0.73427 0.94592 0.21065 0.08783 0.17760 1.17422 0.81435 0.72541 0.71703 0.87940 0.92406 0.91763 0.15041 0.22544 0.21470 0.51600 0.24065 0.51379 0.26251 0.51310 0.26367 0.51000 0.25040 0.51307 0.27343 0.51183 0.24113 0.51533 0.24646 0.51723 0.25768 0.51724 0.26463 0.51801 0.26887 0.51292 0.24224 0.51168 0.26571 0.51145 0.26265 0.50662 0.26827 0.50662 0.26840 0.51058 0.26720 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302799 -0.284769 -0.289305 -0.041894 -0.348357 -0.284023 0.205211 0.220361 -0.345970 0.564324 -0.549703 -0.420831 -0.330268 -0.165924 -0.534043 -0.742652 0.243351 0.223697 0.223234 0.239598 0.213494 0.247045 0.238209 0.225097 0.218125 0.213119 0.244844 0.222608 0.225901 0.225111 0.224983 0.222225 0.00000 1.06250961e+00 5.62021075e-01 2.45595649e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7006 1.4285 0.0624 3.0558 -97.4711 -79.8467 -98.3811 0.8039 -8.9431 -4.2072 -5.5715 12.0530 -6.4815 0.8039 -8.9431 -4.2072 113.4739 25.1758 -3.1928 -8.3106 -17.0611 56.6454 -16.1669 3.5109 -4.3906 -3.7021 -6777.7611 -882.6432 -250.5096 -29.3877 -293.5300 -10.1742 64.2282 81.7307 102.5998 -1183.6364 -1160.8364 -208.0831 -10.1250 27.5497 -0.5837 0 -729.6115409 3.397E-9 1.396E-5 -4.1422599,8.9610913,-4.8188314,0.5976649,-6.648962,-3.1279293 C01 [X(C13H16O3)] 1.0625096 0.5620211 0.0245596 @ -0.000004078 0.000001940 -0.000006898 0.000012291 -0.000045425 -0.000032804 0.000000978 0.000012211 0.000008456 0.000020553 -0.000003711 -0.000009605 0.000003680 0.000003036 0.000020790 -0.000009446 0.000044523 0.000058093 -0.000035720 0.000061466 -0.000000218 0.000003655 -0.000036343 0.000000081 0.000005851 -0.000002851 0.000006389 0.000009258 -0.000001629 -0.000003057 -0.000003860 -0.000007545 0.000003886 0.000001301 0.000001306 0.000001823 0.000011048 -0.000012526 0.000000428 -0.000014501 0.000006128 -0.000000755 0.000003678 0.000001938 -0.000008433 -0.000003036 -0.000004343 0.000002541 -0.000012125 0.000009583 -0.000000497 0.000000726 0.000001375 -0.000003685 -0.000000617 0.000007365 -0.000003620 -0.000002993 -0.000007773 -0.000013483 0.000012126 -0.000016442 -0.000015510 -0.000005164 0.000001776 0.000000488 0.000002290 -0.000001471 -0.000001401 0.000000745 -0.000001155 0.000001246 0.000003153 -0.000002652 0.000000348 -0.000003064 -0.000000571 0.000002341 0.000001029 0.000002557 -0.000003182 -0.000000513 0.000001552 -0.000000360 0.000001062 -0.000000131 -0.000001471 0.000000121 -0.000003534 -0.000000496 0.000001521 -0.000005443 -0.000001766 0.000000053 -0.000003210 0.000000331 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,9,11,5,6,10,4,7,8,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:32OOOCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;s3s7;s7;;s8s10;s9s10;s10;s13;s3;s14;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000279076 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,11,5,6,10,4,7,8,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:32OOOCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;s3s7;s7;;s8s10;s9s10;s10;s13;s3;s14;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13987.inp" -scrdir="/scratch/" chk=000279076-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 000279076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000039 0.118234 0.030549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.387998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.9193557068 192 448 192 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,9,11,5,6,10,4,7,8,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:32OOOCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;s3s7;s7;;s8s10;s9s10;s10;s13;s3;s14;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757143 0.000000 5.037078 2.851394 0.000000 1.513105 2.388444 4.312502 0.000000 1.513248 3.324530 4.993184 1.495718 0.000000 2.540116 1.486191 2.851906 1.512549 2.613961 0.000000 4.989286 1.406639 2.409740 3.691644 4.697231 2.488370 0.000000 5.583293 2.508351 1.407854 4.534993 5.438976 3.089978 1.428054 0.000000 6.019644 2.398732 3.703377 4.596221 5.662148 3.647563 1.412530 2.444791 0.000000 7.747137 4.268072 3.788417 6.510363 7.552369 5.211471 2.865314 2.477350 2.455698 0.000000 6.958091 3.771928 2.491399 5.886650 6.838959 4.451839 2.453635 1.412226 2.803930 1.423447 0.000000 7.316929 3.707276 4.239902 5.939427 7.018524 4.862519 2.459064 2.834344 1.406729 1.421630 2.438384 0.000000 9.184862 5.745220 4.983185 7.973797 9.022013 6.652330 4.341710 3.806398 3.832551 1.477481 2.492322 2.555067 0.000000 10.202922 6.676472 6.268903 8.913324 9.997987 7.688411 5.308953 5.014254 4.496274 2.547348 3.788712 3.093157 1.364149 0.000000 6.146001 4.315180 1.464531 5.632516 6.206272 4.199514 3.747193 2.456816 4.900416 4.303680 2.880969 5.128755 5.170205 6.528938 0.000000 11.644452 8.155144 7.514874 10.386041 11.469397 9.124687 6.772969 6.349793 6.005147 3.945068 5.029014 4.602942 2.545373 1.509914 7.569828 0.000000 2.202277 2.728401 5.043471 1.097219 2.238875 2.224709 3.949446 5.005658 4.552146 6.671798 6.259137 5.910800 8.119336 8.930552 6.419372 10.418281 0.000000 2.210071 4.071232 6.017232 2.248115 1.096296 3.566637 5.476612 6.357714 6.276735 8.337150 7.735011 7.668739 9.813672 10.712361 7.262058 12.203840 2.560948 0.000000 2.209677 3.433774 4.617494 2.242120 1.097004 2.818365 4.706310 5.242465 5.800436 7.476852 6.641981 7.088777 8.918467 9.964493 5.709793 11.403220 3.164332 1.861099 0.000000 2.694166 2.137654 2.363520 2.170748 2.740094 1.102453 2.930519 3.086983 4.271801 5.472904 4.476632 5.366276 6.864150 8.013008 3.542527 9.395765 3.127758 3.813644 2.542377 0.000000 2.975112 2.131067 2.981499 2.170634 3.482046 1.107506 2.661428 3.105473 3.701127 5.041099 4.311573 4.770344 6.412925 7.438054 4.203699 8.834931 2.573461 4.394367 3.806181 1.798421 0.000000 5.949125 2.562394 4.556147 4.454457 5.499446 3.848515 2.148256 3.423789 1.094771 3.455017 3.898388 2.184754 4.734710 5.196555 5.853093 6.696358 4.188758 5.943734 5.785457 4.643518 3.982668 0.000000 7.588032 4.675062 2.755774 6.656440 7.543171 5.168820 3.448038 2.175863 3.899346 2.169906 1.095463 3.426712 2.668697 4.032421 2.545808 5.025428 7.124170 8.496887 7.251270 5.009877 4.985933 4.993834 0.000000 8.139557 4.560448 5.333458 6.712414 7.804489 5.767051 3.439952 3.928591 2.162354 2.188938 3.439360 1.094451 2.806872 2.826590 6.203478 4.278121 6.544641 8.361181 7.944357 6.358068 5.658889 2.506807 4.341890 0.000000 9.551679 6.279548 5.000622 8.449321 9.453039 7.040880 4.885911 4.048849 4.642871 2.187199 2.637320 3.496764 1.101299 2.111159 4.868542 2.741040 8.705208 10.315543 9.263265 7.102347 6.775156 5.627311 2.340136 3.883923 0.000000 10.093059 6.519267 6.591037 8.727378 9.829602 7.631019 5.235185 5.240302 4.183418 2.811930 4.209722 2.812507 2.133771 1.100136 7.067719 2.222139 8.625621 10.455550 9.881827 8.084342 7.413198 4.682512 4.690463 2.180893 3.093620 0.000000 5.894217 4.731755 2.047908 5.639557 6.016523 4.341504 4.457233 3.332974 5.730464 5.373595 3.953508 6.112728 6.269938 7.628193 1.099989 8.661513 6.543410 7.088160 5.421500 3.473041 4.428569 6.603032 3.639830 7.200074 5.949737 8.153713 0.000000 6.615786 4.845643 2.134115 6.122543 6.871838 4.652767 4.126099 2.788248 5.147700 4.241590 2.878734 5.203645 4.935249 6.286240 1.107353 7.231228 6.818959 7.941596 6.496573 4.135897 4.389968 6.143861 2.344255 6.238914 4.524416 6.903453 1.804337 0.000000 6.987499 4.803013 2.131320 6.375146 6.859971 4.959189 4.098712 2.771798 5.097590 4.195229 2.856579 5.143859 4.890466 6.230163 1.107179 7.180079 7.148873 7.872019 6.275743 4.323170 5.083017 6.089780 2.343934 6.170994 4.497633 6.837454 1.805023 1.810497 0.000000 12.300964 8.697951 8.175220 10.994549 12.008812 9.774910 7.346909 6.995491 6.506081 4.590368 5.712913 5.114664 3.275385 2.172357 8.256098 1.108166 11.018943 12.696618 11.910481 10.042128 9.580164 7.122185 5.744431 4.676091 3.518033 2.590959 9.340425 8.022737 7.765075 0.000000 12.103373 8.708043 8.189922 10.848441 12.016915 9.625081 7.343843 6.998738 6.502947 4.589861 5.714377 5.114713 3.274534 2.172451 8.283961 1.108205 10.798002 12.736014 12.033681 9.974214 9.236391 7.117872 5.749888 4.676297 3.516549 2.592348 9.375052 7.849275 7.997675 1.775950 0.000000 11.826293 8.436908 7.415244 10.649400 11.702726 9.304074 7.032657 6.390995 6.462753 4.169925 4.998207 5.103789 2.692518 2.174325 7.256949 1.104519 10.780105 12.504374 11.564022 9.459720 8.995662 7.271700 4.754135 4.987659 2.422068 3.131989 8.321605 6.850104 6.811333 1.790503 1.790562 0.000000 C13H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,9,11,5,6,10,4,7,8,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:32OOOCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;s3s7;s7;;s8s10;s9s10;s10;s13;s3;s14;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2674897 0.2013631 0.1779646 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= 8256 NPrTT= 42000 LenC2= 7173 LenP2D= 23275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.386768632686 -729.447009764065 -0.060241131379 -729.561325161173 -0.114315397108 -729.212146112950 0.349179048223 -729.572619578104 -0.360473465154 -729.611038612727 -0.038419034623 -729.611426067578 -0.000387454850 -729.611456260668 -0.000030193090 -729.611458402441 -0.000002141774 -729.611517189599 -0.000058787158 -729.611517351210 -0.000000161611 -729.611517377908 -0.000000026698 -729.611517475240 -0.000000097332 -729.611517480749 -0.000000005509 -729.611517480854 -0.000000000106 -729.611517480898 -0.000000000043 -729.611517480899 -0.000000000001 -729.611517481 17 7.260576528129e+02 -3.750096876361e+03 1.270508350360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256569. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 6.19D+02 1.92D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 2.10D+02 2.00D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 6.28D-01 5.65D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 2.04D-04 1.15D-03. 62 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 1.87D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 1.06D-12 1.00D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 8.36D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.444 16.141 150.027 -8.384 2.382 87.939 452.092 43.630 285.779 -16.599 10.604 144.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1543.500S 2018-04-27T20:24:48.000+02:00 -18.79874 -18.78236 -18.77331 -9.96741 -9.95961 -9.95675 -9.95538 -9.94877 -9.94729 -9.91545 -9.90699 -9.90391 -9.90387 -9.90095 -9.90044 -9.89328 -0.97666 -0.96131 -0.94958 -0.77929 -0.72490 -0.69312 -0.68573 -0.66274 -0.63973 -0.60779 -0.59741 -0.55333 -0.54524 -0.53182 -0.49900 -0.47967 -0.45488 -0.44980 -0.44222 -0.42278 -0.41918 -0.41365 -0.39907 -0.38827 -0.37994 -0.36708 -0.36553 -0.36148 -0.34874 -0.34020 -0.33025 -0.32513 -0.32331 -0.30346 -0.29953 -0.29098 -0.28530 -0.27102 -0.25538 -0.22705 -0.21426 -0.20690 -0.17466 -0.05717 -0.03038 0.00702 0.02402 0.03452 0.04022 0.08103 0.08890 0.09935 0.10392 0.10461 0.10986 0.11283 0.11887 0.12236 0.13595 0.15288 0.15559 0.16005 0.16235 0.16342 0.16757 0.16921 0.18026 0.18840 0.20518 0.21148 0.21690 0.22510 0.23319 0.24176 0.25524 0.25703 0.26397 0.26864 0.27389 0.28211 0.28616 0.28669 0.29866 0.30544 0.30993 0.31335 0.32127 0.33170 0.33383 0.34200 0.35119 0.35400 0.36328 0.37464 0.37891 0.38830 0.40020 0.40181 0.41152 0.41455 0.42126 0.42772 0.43939 0.44284 0.45017 0.47053 0.48157 0.48445 0.49487 0.52968 0.54061 0.54803 0.56702 0.59655 0.63185 0.63835 0.65769 0.66394 0.71560 0.72476 0.74708 0.76505 0.78550 0.80757 0.82773 0.84592 0.85982 0.87629 0.89178 0.90224 0.91340 0.94199 0.94683 0.96936 0.98609 1.00712 1.03412 1.04120 1.04864 1.05826 1.06150 1.07019 1.07328 1.08406 1.11718 1.12912 1.15118 1.16556 1.20722 1.23166 1.26929 1.27481 1.30324 1.33202 1.34786 1.41157 1.45076 1.60391 1.77100 1.79200 22.27797 22.41299 22.48725 22.51094 22.55055 22.56730 22.58956 22.61830 22.62851 22.66308 22.73271 22.74169 22.79172 41.47412 41.55621 41.56617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302782 -0.284851 -0.289264 -0.042003 -0.348376 -0.283753 0.205282 0.220067 -0.346039 0.564478 -0.549343 -0.421029 -0.330259 -0.165932 -0.533996 -0.742680 0.243356 0.223708 0.223241 0.239544 0.213437 0.247035 0.238181 0.225137 0.218077 0.213118 0.244831 0.222595 0.225886 0.225112 0.224989 0.222233 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.302782 -0.284851 -0.289264 0.201353 0.098573 0.169228 0.205282 0.220067 -0.099004 0.564478 -0.311162 -0.195891 -0.112183 0.047186 0.159317 -0.070346 0.00000 -1.06394617e+00 5.30115566e-01 -1.77906178e-01 2.66444314e+02 1.61411000e+01 1.50027058e+02 -8.38445911e+00 2.38196457e+00 8.79388829e+01 -10.2451 -0.0008 -0.0004 -0.0002 2.0806 4.8557 11.2358 26.5183 53.4415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2157 26.4884 53.4202 67.3650 79.1755 95.5547 119.3261 126.4603 173.7271 184.2704 191.2205 225.8691 232.4336 272.5802 286.4142 338.9124 360.1946 382.1380 399.9972 418.0601 469.6757 515.1605 543.9022 604.4156 616.6412 726.9125 729.6707 742.3337 777.2045 796.9464 800.8907 825.8095 871.2787 888.9001 891.1888 939.0530 948.5027 959.9875 972.0657 979.5148 1002.1556 1026.5494 1041.4596 1095.2063 1108.1701 1110.1434 1112.5769 1114.3152 1134.3417 1151.3823 1168.7211 1197.2215 1217.3263 1236.2126 1260.0759 1270.6892 1301.1215 1309.9106 1341.3436 1378.5215 1395.0874 1402.6614 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