Gaussian 09 GINC-KIMIK2028 CBGUSER 000195110 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.05960319999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,1,5,6,3,4,2/E:(2,3)(4,5)(8,9)(10,11)/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10s11;s7;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19826.inp" -scrdir="/scratch/" chk=000195110.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 7 19 8 20 9 21 10 22 11 23 8 9 13 10 14 11 15 12 16 12 17 18 1.3693 1.4347 0.9887 1.4337 0.9899 1.4354 0.9879 1.4246 0.9817 1.4336 0.9872 1.541 1.5415 1.1152 1.5459 1.1133 1.547 1.1165 1.5398 1.1209 1.542 1.1165 1.1188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 8 8 12 6 6 6 9 9 12 1 1 1 10 10 11 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 20 21 22 23 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 12 17 12 17 17 10 11 18 11 18 18 109.4086 109.681 109.4832 111.9645 109.6011 109.3632 103.4415 108.6444 112.0126 111.0212 112.02 103.9223 109.4066 107.9503 111.7177 111.4399 112.0074 108.8642 102.8681 108.7683 114.0209 110.5953 111.3226 108.1315 111.9006 102.0141 111.4521 110.5613 112.3427 107.6712 103.0324 109.465 113.5147 109.9539 112.815 107.4806 107.6338 105.9942 113.0615 112.4025 109.8768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 5 5 5 8 8 8 16 16 16 6 6 6 9 9 9 17 17 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 12 17 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 12 16 5 12 16 5 12 16 6 12 17 6 12 17 6 12 17 1 11 18 1 11 18 1 11 18 1 10 18 1 10 18 1 10 18 -58.2789 -177.7815 63.0434 166.2214 46.7806 -75.3435 60.1589 -178.555 -60.4193 -78.5018 44.619 164.9133 -68.2711 171.4934 51.2323 73.8228 -168.3235 -42.1836 -172.108 -54.2542 71.8857 -46.0498 71.804 -162.0561 -78.9097 166.8893 40.5371 163.4241 49.2231 -77.1291 37.9123 -76.2886 157.3591 -65.8981 170.7093 45.0033 179.5885 56.1958 -69.5101 53.76 -69.6327 164.6614 82.9177 -163.7086 -36.2741 -159.3778 -46.0041 81.4304 -33.4067 79.9669 -152.5986 67.3032 -174.0597 -48.9464 -171.476 -52.8389 72.2744 -46.7621 71.875 -163.0117 -77.5799 163.8718 37.4038 166.2836 47.7353 -78.7327 40.3533 -78.1949 155.3371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 22863 LenC2= 4245 LenP2D= 14973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.65D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00386 0.00459 0.00711 0.00870 0.01091 0.01204 0.01252 0.02060 0.02143 0.04179 0.04428 0.04690 0.04723 0.05015 0.05120 0.05517 0.05568 0.05817 0.05862 0.06491 0.06745 0.06987 0.07208 0.07348 0.08875 0.10084 0.11027 0.11172 0.15606 0.15988 0.16046 0.16479 0.16522 0.16716 0.17259 0.17775 0.18623 0.19130 0.20733 0.25942 0.26581 0.27713 0.27856 0.28303 0.30065 0.31625 0.31773 0.31887 0.32026 0.32330 0.32612 0.37220 0.40310 0.40678 0.40947 0.42928 0.48112 0.49646 0.49924 0.50203 0.51230 0.55918 RFO step: Lambda=-2.73359852D-07. 1 2 0.00065683 0.00000047 0.00000044 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.78369 2.76805 1.87367 2.76599 1.87384 2.76821 1.87380 2.77136 1.87170 2.75693 1.87630 2.89757 2.89649 2.10074 2.90336 2.10080 2.91870 2.10123 2.90446 2.10062 2.89268 2.10093 2.08900 1.88343 1.88282 1.88053 1.90107 1.86707 1.95131 1.85004 1.92072 1.91725 1.89862 1.92579 1.85717 1.94443 1.92146 1.92237 1.91948 1.89884 1.95021 1.83694 1.91677 1.96162 1.89038 1.90734 1.84233 1.95282 1.92119 1.94947 1.90881 1.88897 1.91914 1.88384 1.93336 1.92705 1.88728 1.91348 1.84374 1.91327 1.84792 1.96820 1.95095 1.93337 -0.93248 -3.02130 1.17950 3.04886 0.95326 -1.15492 0.93230 3.06616 -1.16586 3.11997 -1.03922 1.06187 -0.92786 -3.03099 1.15719 1.10659 -3.06677 -0.97409 -3.12776 -1.01795 1.07473 -1.01816 1.09166 -3.09884 -1.09814 3.12436 1.01541 3.07406 1.01338 -1.09557 0.98091 -1.07977 3.09447 -1.11426 3.04276 0.95213 3.11225 0.98609 -1.10454 1.00712 -1.11904 3.07351 1.13470 -3.07164 -0.97825 -3.02201 -0.94517 1.14822 -0.92284 1.15400 -3.03579 1.19564 -2.99811 -0.80618 -3.02640 -0.93697 1.25496 -0.92413 1.16530 -2.92595 -1.23785 2.99652 0.79512 2.94717 0.89835 -1.30305 0.86962 -1.17919 2.90259 -0.00014 0.00004 0.00000 0.00021 0.00003 0.00003 0.00001 0.00015 0.00007 0.00008 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00011 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00007 0.00004 -0.00008 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00008 0.00006 0.00000 0.00007 -0.00001 0.00003 0.00003 0.00021 0.00003 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00013 -0.00001 -0.00014 0.00002 0.00005 0.00005 -0.00004 -0.00019 -0.00036 -0.00016 -0.00004 0.00000 0.00001 -0.00004 0.00003 -0.00007 0.00003 0.00005 -0.00014 -0.00011 0.00004 0.00005 0.00007 0.00009 -0.00001 0.00005 -0.00002 -0.00008 -0.00003 0.00010 -0.00015 -0.00010 0.00012 0.00010 0.00005 -0.00003 0.00002 -0.00006 -0.00001 0.00007 0.00004 -0.00007 0.00006 0.00011 -0.00005 -0.00012 -0.00004 0.00005 -0.00061 -0.00050 -0.00055 0.00086 0.00095 0.00089 -0.00071 -0.00079 -0.00065 -0.00187 -0.00189 -0.00191 0.00054 0.00047 0.00060 0.00033 0.00014 0.00033 0.00024 0.00006 0.00024 0.00027 0.00008 0.00027 0.00006 0.00006 0.00001 0.00011 0.00011 0.00006 0.00010 0.00010 0.00004 -0.00047 -0.00031 -0.00038 -0.00026 -0.00011 -0.00017 -0.00043 -0.00028 -0.00034 -0.00020 -0.00021 -0.00023 -0.00023 -0.00024 -0.00026 -0.00026 -0.00027 -0.00028 0.00022 0.00032 0.00026 0.00004 0.00014 0.00008 0.00014 0.00024 0.00019 0.00018 0.00011 0.00021 0.00015 0.00008 0.00018 0.00009 0.00002 0.00013 -0.00043 -0.00001 -0.00001 0.00044 0.00005 0.00000 0.00002 0.00028 0.00006 0.00012 -0.00002 0.00005 0.00006 -0.00001 -0.00003 -0.00002 -0.00029 0.00005 0.00011 0.00000 0.00012 0.00001 -0.00001 -0.00016 0.00047 -0.00025 0.00002 -0.00003 0.00003 -0.00011 -0.00004 0.00016 -0.00010 0.00007 0.00018 -0.00001 0.00003 -0.00007 -0.00003 -0.00009 0.00004 0.00013 0.00001 0.00007 -0.00005 -0.00021 -0.00007 -0.00002 0.00003 -0.00006 -0.00026 0.00036 -0.00008 -0.00003 0.00003 -0.00037 0.00030 0.00014 0.00027 0.00019 0.00009 -0.00023 0.00003 -0.00029 -0.00066 -0.00081 -0.00080 0.00057 0.00055 0.00065 -0.00164 -0.00144 -0.00161 0.00095 0.00081 0.00128 0.00025 0.00077 0.00059 0.00049 0.00054 0.00037 0.00048 0.00053 0.00036 0.00060 0.00065 0.00048 0.00021 -0.00003 0.00022 0.00015 -0.00009 0.00016 0.00013 -0.00011 0.00014 0.00002 0.00012 -0.00012 -0.00015 -0.00004 -0.00028 -0.00002 0.00009 -0.00015 -0.00040 -0.00072 -0.00058 -0.00022 -0.00054 -0.00040 -0.00037 -0.00069 -0.00056 -0.00094 -0.00067 -0.00121 -0.00108 -0.00081 -0.00136 -0.00121 -0.00093 -0.00148 0.00096 0.00064 0.00101 0.00130 0.00097 0.00135 0.00106 0.00074 0.00112 -0.00050 0.00005 -0.00001 0.00051 0.00005 0.00003 0.00005 0.00048 0.00010 0.00016 0.00000 0.00007 0.00006 -0.00001 -0.00006 -0.00006 -0.00042 0.00004 -0.00003 0.00001 0.00017 0.00006 -0.00005 -0.00035 0.00011 -0.00040 -0.00002 -0.00002 0.00004 -0.00015 -0.00002 0.00009 -0.00007 0.00012 0.00004 -0.00013 0.00007 -0.00002 0.00004 0.00000 0.00003 0.00018 -0.00001 -0.00001 -0.00008 -0.00010 -0.00022 -0.00012 0.00016 0.00004 -0.00021 0.00033 -0.00005 -0.00009 0.00002 -0.00030 0.00034 0.00008 0.00033 0.00030 0.00004 -0.00034 -0.00001 -0.00024 -0.00127 -0.00131 -0.00135 0.00143 0.00150 0.00153 -0.00235 -0.00223 -0.00226 -0.00092 -0.00108 -0.00063 0.00078 0.00124 0.00119 0.00082 0.00069 0.00070 0.00072 0.00058 0.00060 0.00087 0.00073 0.00075 0.00028 0.00004 0.00023 0.00027 0.00003 0.00022 0.00023 -0.00001 0.00018 -0.00045 -0.00019 -0.00049 -0.00041 -0.00015 -0.00045 -0.00045 -0.00019 -0.00049 -0.00060 -0.00094 -0.00081 -0.00045 -0.00078 -0.00066 -0.00063 -0.00097 -0.00084 -0.00072 -0.00034 -0.00095 -0.00105 -0.00067 -0.00127 -0.00107 -0.00069 -0.00129 0.00114 0.00075 0.00123 0.00144 0.00105 0.00153 0.00116 0.00077 0.00124 2.78319 2.76810 1.87366 2.76650 1.87388 2.76824 1.87385 2.77185 1.87180 2.75708 1.87630 2.89764 2.89655 2.10073 2.90330 2.10074 2.91827 2.10127 2.90443 2.10064 2.89285 2.10099 2.08895 1.88308 1.88293 1.88013 1.90105 1.86705 1.95136 1.84990 1.92070 1.91734 1.89855 1.92591 1.85720 1.94430 1.92152 1.92235 1.91953 1.89884 1.95024 1.83712 1.91676 1.96160 1.89029 1.90724 1.84211 1.95270 1.92134 1.94951 1.90860 1.88931 1.91908 1.88375 1.93338 1.92675 1.88762 1.91356 1.84407 1.91356 1.84796 1.96786 1.95094 1.93313 -0.93375 -3.02261 1.17814 3.05029 0.95476 -1.15339 0.92995 3.06393 -1.16812 3.11905 -1.04029 1.06124 -0.92708 -3.02975 1.15838 1.10742 -3.06609 -0.97339 -3.12704 -1.01736 1.07533 -1.01729 1.09240 -3.09810 -1.09787 3.12440 1.01564 3.07433 1.01341 -1.09535 0.98114 -1.07978 3.09465 -1.11471 3.04257 0.95164 3.11185 0.98594 -1.10499 1.00668 -1.11923 3.07302 1.13410 -3.07258 -0.97906 -3.02246 -0.94595 1.14757 -0.92348 1.15303 -3.03663 1.19492 -2.99846 -0.80713 -3.02745 -0.93764 1.25369 -0.92520 1.16462 -2.92725 -1.23671 2.99727 0.79634 2.94861 0.89940 -1.30152 0.87078 -1.17842 2.90384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000033 0.003442 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.103248e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 7 19 8 20 9 21 10 22 11 23 8 9 13 10 14 11 15 12 16 12 17 18 1.4731 1.4648 0.9915 1.4637 0.9916 1.4649 0.9916 1.4665 0.9905 1.4589 0.9929 1.5333 1.5328 1.1117 1.5364 1.1117 1.5445 1.1119 1.537 1.1116 1.5307 1.1118 1.1054 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 9 10 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 8 8 12 6 6 6 9 9 12 1 1 1 10 10 11 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 20 21 22 23 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 12 17 12 17 17 10 11 18 11 18 18 107.9128 107.8779 107.7466 108.9232 106.9753 111.8021 105.9998 110.0493 109.8504 108.7832 110.3399 106.4078 111.4075 110.0914 110.1436 109.9784 108.7957 111.7386 105.2491 109.8231 112.3923 108.3107 109.2825 105.5578 111.8884 110.0759 111.6961 109.3669 108.2302 109.9584 107.9362 110.7734 110.4116 108.133 109.6344 105.6385 109.6221 105.8778 112.7696 111.7813 110.7741 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 5 5 5 8 8 8 16 16 16 6 6 6 9 9 9 17 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 12 17 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 12 16 5 12 16 5 12 16 6 12 17 6 12 17 6 12 17 1 11 18 1 11 18 1 11 18 1 10 18 1 10 18 1 10 -53.4272 -173.1077 67.5802 174.6869 54.618 -66.1723 53.4169 175.6779 -66.799 178.7614 -59.5426 60.8407 -53.1624 -173.663 66.3022 63.4031 -175.7132 -55.8115 -179.2077 -58.324 61.5777 -58.3361 62.5476 -177.5507 -62.9189 179.0127 58.1789 176.1308 58.0624 -62.7714 56.2021 -61.8663 177.2999 -63.8426 174.3373 54.5529 178.319 56.4988 -63.2855 57.7039 -64.1163 176.0994 65.0136 -175.9921 -56.0494 -173.1486 -54.1543 65.7884 -52.8751 66.1192 -173.9382 68.5051 -171.7793 -46.1909 -173.3999 -53.6844 71.904 -52.9486 66.767 -167.6446 -70.9237 171.688 45.5569 168.8602 51.4718 -74.6592 49.8258 -67.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.05960319999997 AuxInfo=1/0/N:12,10,11,8,9,7,1,5,6,3,4,2/E:(2,3)(4,5)(8,9)(10,11)/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10s11;s7;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509275 0.000000 4.762482 2.880349 0.000000 4.631288 2.921394 4.730942 0.000000 2.878159 4.826700 2.871529 5.567915 0.000000 2.840560 4.675990 5.521181 2.941339 4.757365 0.000000 4.188987 1.434708 2.343793 2.422311 3.782831 3.776123 0.000000 3.718332 2.428810 1.433712 3.778754 2.406268 4.152942 1.540998 0.000000 3.733399 2.337274 3.740167 1.435428 4.301033 2.407286 1.541515 2.555709 0.000000 2.347962 3.795209 2.432742 4.179478 1.424626 3.722002 2.554902 1.545907 2.991223 0.000000 2.352094 3.749473 4.259223 2.333000 3.827258 1.433609 2.590586 2.992823 1.547036 2.570843 0.000000 1.369345 4.229107 3.793698 3.730457 2.457052 2.330272 2.999835 2.549913 2.583575 1.539828 1.542045 0.000000 4.478804 2.079684 2.497032 2.563710 4.186299 4.333275 1.115206 2.202562 2.215637 2.920290 3.012970 3.520947 0.000000 4.166882 2.588652 2.068500 4.271552 2.652730 4.337721 2.206393 1.113262 2.928223 2.217880 3.464710 2.910571 3.118141 0.000000 4.264463 2.442435 4.221500 2.082853 4.687199 2.505815 2.198557 2.962685 1.116490 3.568276 2.212689 3.027320 3.112773 2.909765 0.000000 2.564551 4.237537 2.599990 4.381370 1.987646 4.253609 2.897959 2.205306 3.469143 1.120892 2.962678 2.222548 2.823413 3.132134 4.278166 0.000000 2.535020 4.278547 4.642032 2.396666 4.320832 2.090113 3.028932 3.593274 2.195179 3.019386 1.116504 2.227035 3.043867 4.291771 3.093375 2.994839 0.000000 1.992780 4.519606 4.266044 4.262824 2.694298 2.401320 3.537220 2.939880 2.997693 2.221712 2.191545 1.118828 4.289892 2.867611 3.029251 3.149481 3.111617 0.000000 6.056062 0.988747 2.529050 3.799907 4.940625 5.556731 1.994691 2.594140 3.226915 4.076742 4.528426 4.808385 2.363549 2.760798 3.387467 4.426886 4.997540 5.125283 0.000000 4.809744 3.820615 0.989899 5.572368 2.442551 5.999744 3.222490 1.997843 4.494475 2.516994 4.775013 4.007439 3.377547 2.437984 4.944254 2.648956 5.161896 4.415011 3.454404 0.000000 5.523731 2.598298 4.885239 0.987886 6.141552 3.789521 2.601128 4.088577 1.995567 4.786916 3.224915 4.517562 2.732500 4.492799 2.350494 5.014324 3.359354 4.971006 3.441418 5.806102 0.000000 3.071792 5.050754 3.431470 5.842801 0.981703 4.697780 4.149205 2.760456 4.479830 2.009854 4.015338 2.572373 4.755207 2.614998 4.641481 2.838933 4.697168 2.377880 5.229136 3.039427 6.403384 0.000000 3.657406 4.920176 6.127306 2.679886 5.649384 0.987169 4.142167 4.808446 2.648604 4.512660 1.994808 3.216828 4.587480 5.046326 2.752171 4.930414 2.305003 3.377261 5.854675 6.701535 3.496109 5.645170 0.000000 0.9780047 0.9633840 0.5236703 -18.76509 -9.99068 -9.97332 -9.96780 -9.96661 -9.96366 -9.96276 -1.11152 -0.97946 -0.96785 -0.95583 -0.94401 -0.93565 -0.75398 -0.67705 -0.67402 -0.59620 -0.58181 -0.54351 -0.51552 -0.49954 -0.47743 -0.46972 -0.44990 -0.44511 -0.42950 -0.40942 -0.40806 -0.38930 -0.38137 -0.36695 -0.33036 -0.31222 -0.30855 -0.30330 -0.29535 -0.28832 -0.27580 -0.26067 -0.24304 -0.23114 -0.22785 -0.22460 0.01623 0.02197 0.04002 0.04408 0.05622 0.07356 0.08321 0.09841 0.11855 0.12484 0.12819 0.13621 0.14059 0.14879 0.17009 0.18693 0.19822 0.21046 0.22070 0.22542 0.24095 0.27291 0.28051 0.31825 0.32972 0.35269 0.35732 0.35951 0.37238 0.38638 0.39875 0.40828 0.41744 0.42085 0.43110 0.46023 0.47289 0.48992 0.49894 0.57607 0.58553 0.61619 0.62168 0.65412 0.66661 0.69972 0.71930 0.73192 0.78417 0.80073 0.81225 0.81820 0.84462 0.85311 0.87902 0.88483 0.89820 0.90997 0.93230 0.94676 0.94954 0.96764 0.98694 1.01666 1.06997 1.07122 1.12284 1.13828 1.15915 1.18668 1.20153 1.21390 1.25395 1.35118 1.36447 1.39986 1.60874 1.66472 1.70604 1.80046 1.83326 2.02885 22.35896 22.52435 22.53722 22.60187 22.62633 22.63140 41.45195 41.47075 41.50471 41.54540 41.56924 53.01469 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 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 -24.25582 -18.78404 -18.77442 -18.77217 -18.77070 -18.76509 -9.99068 -9.97332 -9.96780 -9.96661 -9.96366 -9.96276 -1.11152 -0.97946 -0.96785 -0.95583 -0.94401 -0.93565 -0.75398 -0.67705 -0.67402 -0.59620 -0.58181 -0.54351 -0.51552 -0.49954 -0.47743 -0.46972 -0.44990 -0.44511 -0.42950 -0.40942 -0.40806 -0.38930 -0.38137 -0.36695 -0.33036 -0.31222 -0.30855 -0.30330 -0.29535 -0.28832 -0.27580 -0.26067 -0.24304 -0.23114 -0.22785 -0.22460 0.01623 0.02197 0.04002 0.04408 0.05622 0.07356 0.08321 0.09841 0.11855 0.12484 0.12819 0.13621 0.14059 0.14879 0.17009 0.18693 0.19822 0.21046 0.22070 0.22542 0.24095 0.27291 0.28051 0.31825 0.32972 0.35269 0.35732 0.35951 0.37238 0.38638 0.39875 0.40828 0.41744 0.42085 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 1.13092 0.86138 1.01969 0.92184 1.41663 1.17344 1.35612 0.48214 0.35669 0.45130 1.13228 0.85954 0.93846 0.91956 1.13995 1.06148 1.26179 0.36099 0.30911 0.47661 1.13227 0.85954 0.93762 0.91885 1.00777 1.18064 1.27645 0.23994 0.42763 0.48053 1.13228 0.85953 0.93935 0.91840 1.18042 1.03279 1.24945 0.42264 0.25220 0.46834 1.13227 0.85953 0.94166 0.90474 1.14311 1.26140 1.06367 0.39875 0.45510 0.25876 1.13229 0.85951 0.94177 0.91522 0.99151 1.26948 1.19994 0.21891 0.46912 0.43896 1.17441 0.81402 0.74385 0.55337 0.90259 0.75345 0.90833 0.13054 0.03649 0.14864 1.17441 0.81405 0.74401 0.53233 0.79266 0.87609 0.89664 0.06443 0.12025 0.13417 1.17441 0.81402 0.74339 0.55844 0.79724 0.86565 0.89892 0.07649 0.09758 0.13803 1.17439 0.81407 0.74233 0.54553 0.78921 0.85073 0.93130 0.08236 0.07144 0.24566 1.17440 0.81404 0.74327 0.56698 0.80469 0.87427 0.88668 0.07668 0.10116 0.12675 1.17443 0.81395 0.75787 0.52097 0.91669 0.71779 0.90750 0.09341 0.04070 0.11172 0.50778 0.22415 0.51235 0.24471 0.50716 0.22357 0.50503 0.21546 0.50612 0.22106 0.50814 0.28008 0.48088 0.15099 0.47826 0.15336 0.48243 0.15181 0.48911 0.16887 0.48450 0.15207 -0.9839 2.1642 1.2624 2.6918 -67.5497 -78.3128 -68.7433 2.2584 -4.3467 -3.1953 3.9856 -6.7776 2.7920 2.2584 -4.3467 -3.1953 7.0662 25.7444 7.3514 -1.6836 3.3931 12.7621 -10.4623 -13.2361 4.7857 8.9559 -1003.8379 -1086.5483 -161.5628 -22.0221 -19.2384 9.0999 -26.7075 -31.1297 13.9394 -373.7143 -218.1317 -209.2366 10.4069 -36.7935 12.4425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05960319999997 AuxInfo=1/0/N:12,10,11,8,9,7,1,5,6,3,4,2/E:(2,3)(4,5)(8,9)(10,11)/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10s11;s7;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.654170 0.000000 4.868033 2.883633 0.000000 4.833273 2.869727 4.880415 0.000000 2.933219 4.872456 2.868233 5.649313 0.000000 2.952461 4.850028 5.672185 2.852126 4.890782 0.000000 4.245669 1.464788 2.400296 2.481610 3.764936 3.826966 0.000000 3.785973 2.482947 1.463698 3.819220 2.391628 4.268884 1.533326 0.000000 3.812657 2.394292 3.766348 1.464871 4.252482 2.460113 1.532758 2.509291 0.000000 2.398513 3.825725 2.478817 4.264073 1.466541 3.802335 2.516769 1.536390 2.940471 0.000000 2.455103 3.797081 4.314285 2.391965 3.848079 1.458902 2.557052 2.986537 1.544507 2.554717 0.000000 1.473067 4.292301 3.838367 3.764349 2.488705 2.418060 2.961927 2.543370 2.525425 1.536976 1.530738 0.000000 4.355120 2.120824 2.615233 2.723980 4.089546 4.194558 1.111665 2.164387 2.183957 2.765261 2.830153 3.337542 0.000000 4.154083 2.716996 2.120430 4.144670 2.597943 4.390237 2.179853 1.111697 2.767440 2.167252 3.363799 2.810701 3.091014 0.000000 4.203286 2.598949 4.074953 2.118239 4.402436 2.655403 2.157914 2.752162 1.111921 3.335757 2.180851 2.814482 3.089512 2.542972 0.000000 2.555159 4.154830 2.692431 4.443309 2.122637 4.181801 2.781093 2.174593 3.353652 1.111601 2.840342 2.160304 2.564742 3.087334 4.024661 0.000000 2.627213 4.134470 4.529107 2.573927 4.239737 2.124840 2.831835 3.426220 2.165720 2.866693 1.111765 2.173215 2.652275 4.074369 3.085521 2.703587 0.000000 2.069532 4.614080 4.269994 4.199206 2.681613 2.571513 3.494055 2.916723 2.903604 2.201187 2.183010 1.105449 4.122565 2.743849 2.753219 3.090721 3.088887 0.000000 6.132769 0.991504 2.465684 3.798506 4.924148 5.699159 2.005511 2.605424 3.259876 4.050365 4.534830 4.819839 2.419771 2.902906 3.477702 4.301121 4.791952 5.171597 0.000000 4.939104 3.804225 0.991591 5.717827 2.452273 6.153237 3.265538 2.004193 4.493179 2.607126 4.841090 4.064850 3.501810 2.409776 4.704824 2.887201 5.100376 4.392255 3.376273 0.000000 5.680609 2.446245 4.928291 0.991574 6.127730 3.763707 2.601450 4.040200 2.003634 4.790356 3.262250 4.500831 2.908286 4.293147 2.409402 5.001011 3.471748 4.864965 3.365434 5.829867 0.000000 2.580616 5.728121 3.758225 6.175623 0.990462 5.035977 4.510947 3.268119 4.831173 2.018387 4.125213 2.670248 4.718677 3.519767 5.038556 2.391780 4.415618 2.895803 5.827631 3.319039 6.761721 0.000000 3.851777 4.863301 6.130585 2.403770 5.717956 0.992895 4.023821 4.772594 2.556631 4.516823 1.989990 3.271250 4.327404 4.927601 2.809919 4.806994 2.404524 3.479615 5.780088 6.725886 3.299046 5.927664 0.000000 0.9599631 0.9468902 0.5023840 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 22863 LenC2= 4234 LenP2D= 14907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.48D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.123815896216 -710.135990848934 -0.012174952717 -710.338645787276 -0.202654938342 -710.345778346433 -0.007132559157 -710.348474569205 -0.002696222773 -710.348516143860 -0.000041574655 -710.348518806165 -0.000002662304 -710.348655903716 -0.000137097551 -710.348656211124 -0.000000307409 -710.348656195374 0.000000015750 -710.348656242109 -0.000000046736 -710.348656242789 -0.000000000679 -710.348656242900 -0.000000000111 -710.348656242912 -0.000000000013 -710.348656243 14 7.078404250212e+02 -3.320454673218e+03 1.078212632667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.87109008e-01 8.51474266e-01 4.96677609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007044501 -0.058484024 -0.026627832 -0.000415568 0.025792994 0.009237738 -0.020808274 0.010877813 -0.010284705 0.022478206 0.011607117 -0.010145005 -0.028932395 -0.016700963 0.000293627 0.021292211 -0.012170581 0.012403066 0.000734678 -0.014040939 0.012054696 0.013708952 -0.002677422 -0.013126098 -0.012527052 -0.006392727 -0.011440947 0.012048855 0.013349490 0.001573274 -0.009250235 0.007784338 0.011498560 -0.004531313 0.042798189 0.007102424 0.000008485 -0.010120153 0.002342851 0.008415333 -0.004180436 0.001373519 -0.008389325 -0.005885627 -0.002776117 0.009085953 0.004577256 0.009104045 -0.010323065 0.002551645 0.001977612 -0.000571109 0.009460775 -0.002690768 -0.001156635 0.000965678 -0.000878424 -0.001294932 -0.001017766 0.001338360 0.000079539 0.001979807 0.000796691 0.001400373 -0.001432590 0.007302641 0.001902816 0.001358124 -0.000429208 0.058484024 0.013477625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.373892447132 -710.373911155922 -0.000018708789 -710.373910871694 0.000000284227 -710.373911550129 -0.000000678435 -710.373911563542 -0.000000013413 -710.373911566079 -0.000000002537 -710.373911566207 -0.000000000128 -710.373911566211 -0.000000000004 -710.373911566 8 7.072945066758e+02 -3.303154045944e+03 1.069782305146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -24.258071 -18.789057 -18.782437 -18.779869 -18.778439 -18.767351 -9.994290 -9.981479 -9.977157 -9.974283 -9.973656 -9.972993 -1.076888 -0.970859 -0.960603 -0.949323 -0.938356 -0.929828 -0.775003 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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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 1.13100 0.86135 1.02139 0.93593 1.40913 1.13185 1.36629 0.50210 0.38750 0.47801 1.13232 0.85950 0.93973 0.93080 1.12945 1.01023 1.30593 0.36544 0.30086 0.50072 1.13232 0.85950 0.94004 0.93077 0.97121 1.20088 1.27328 0.22681 0.45316 0.48294 1.13232 0.85950 0.93992 0.93129 1.12413 1.02496 1.29637 0.41276 0.25740 0.49536 1.13232 0.85949 0.94061 0.93003 1.13326 1.03074 1.28016 0.41448 0.25901 0.48695 1.13235 0.85945 0.94464 0.93043 0.97773 1.20834 1.25379 0.22792 0.43770 0.47042 1.17439 0.81404 0.73993 0.54162 0.90070 0.73046 0.93430 0.12085 0.00568 0.16674 1.17440 0.81405 0.74046 0.54037 0.77983 0.86325 0.92137 0.02646 0.11637 0.15064 1.17440 0.81406 0.73991 0.54244 0.78055 0.85898 0.92195 0.05866 0.08942 0.15332 1.17440 0.81408 0.74120 0.54428 0.78198 0.86493 0.91917 0.06658 0.09881 0.15301 1.17439 0.81407 0.74123 0.54102 0.78623 0.86737 0.91515 0.03907 0.08874 0.14901 1.17452 0.81392 0.75724 0.54028 0.91305 0.66672 0.92775 0.09181 0.03232 0.15211 0.51085 0.25568 0.51062 0.25068 0.51075 0.25088 0.51031 0.24670 0.50973 0.25173 0.50923 0.24274 0.47672 0.15169 0.47681 0.15205 0.47641 0.15145 0.48012 0.15184 0.47901 0.15573 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 F O O O O O C C C C C C H H H H H H H H H H H -0.224564 -0.474973 -0.470911 -0.474003 -0.467047 -0.442751 -0.128718 -0.127202 -0.133690 -0.158433 -0.116276 -0.069720 0.233467 0.238708 0.238372 0.242993 0.238540 0.248031 0.371590 0.371146 0.372138 0.368041 0.365263 0.00000 -7.42917217e-01 5.58940802e-01 -1.36739813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8883 1.4207 -0.3476 2.3885 -69.9848 -75.0033 -70.4995 6.5043 -0.0428 1.2562 1.8444 -3.1741 1.3297 6.5043 -0.0428 1.2562 -11.0052 0.7844 -1.8819 -22.8038 -2.1902 -0.7800 -1.8754 -8.6375 -4.3666 0.7375 -1059.1692 -1088.7945 -141.3192 10.6197 -4.0324 59.9802 7.2600 -15.2299 38.1657 -355.5030 -242.2110 -217.2389 39.7809 -8.4197 -1.3043 0 -710.3739116 9.634E-9 6.407E-5 1.3712481,-2.3598644,0.9886163,4.8357919,-0.0318324,0.9339766 C01 [X(C6H11F1O5)] -0.7429172 0.5589408 -0.1367398 @ -0.000010008 0.000119738 0.000085402 0.000030150 0.000061345 0.000063885 -0.000152487 0.000054977 -0.000090643 0.000080860 -0.000013431 -0.000020483 -0.000100607 -0.000005034 0.000102437 0.000067653 -0.000039348 0.000068493 0.000021150 -0.000057721 -0.000022811 0.000167453 -0.000052788 0.000071261 -0.000034020 -0.000084772 -0.000005407 0.000088213 0.000077680 -0.000092391 -0.000052806 0.000202484 -0.000066588 0.000018607 -0.000202405 -0.000028407 -0.000019793 -0.000004509 -0.000006035 0.000001995 -0.000020552 -0.000001707 -0.000006529 -0.000019440 0.000024889 0.000014530 0.000044782 -0.000002659 -0.000001234 -0.000016652 -0.000012296 0.000006764 0.000032825 -0.000009361 -0.000007177 -0.000027174 -0.000037235 -0.000038130 0.000005532 0.000010720 -0.000052748 0.000008810 0.000000677 0.000000515 -0.000069503 -0.000023688 -0.000022353 0.000005155 -0.000008053 171.05960319999997 AuxInfo=1/0/N:12,10,11,8,9,7,1,5,6,3,4,2/E:(2,3)(4,5)(8,9)(10,11)/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10s11;s7;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000195110 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H11FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.05960319999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,1,5,6,3,4,2/E:(2,3)(4,5)(8,9)(10,11)/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10s11;s7;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20881.inp" -scrdir="/scratch/" chk=000195110-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000195110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000583 0.000121 0.006652 0.001876 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.459553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.7033049955 142 332 142 48 48 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 23 23 23 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 0 171.05960319999997 AuxInfo=1/0/N:12,10,11,8,9,7,1,5,6,3,4,2/E:(2,3)(4,5)(8,9)(10,11)/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10s11;s7;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.654171 0.000000 4.868034 2.883633 0.000000 4.833273 2.869727 4.880415 0.000000 2.933219 4.872457 2.868233 5.649313 0.000000 2.952460 4.850028 5.672185 2.852125 4.890781 0.000000 4.245669 1.464789 2.400296 2.481610 3.764935 3.826965 0.000000 3.785974 2.482947 1.463698 3.819220 2.391629 4.268883 1.533325 0.000000 3.812657 2.394293 3.766349 1.464871 4.252482 2.460112 1.532758 2.509291 0.000000 2.398512 3.825726 2.478818 4.264073 1.466542 3.802334 2.516768 1.536390 2.940471 0.000000 2.455103 3.797081 4.314285 2.391965 3.848079 1.458902 2.557051 2.986537 1.544506 2.554716 0.000000 1.473067 4.292302 3.838367 3.764350 2.488705 2.418060 2.961927 2.543370 2.525426 1.536976 1.530738 0.000000 4.355121 2.120825 2.615233 2.723980 4.089546 4.194558 1.111665 2.164387 2.183957 2.765261 2.830152 3.337542 0.000000 4.154083 2.716997 2.120429 4.144670 2.597942 4.390237 2.179853 1.111697 2.767440 2.167252 3.363798 2.810701 3.091014 0.000000 4.203286 2.598949 4.074952 2.118239 4.402436 2.655403 2.157914 2.752162 1.111920 3.335756 2.180850 2.814482 3.089512 2.542972 0.000000 2.555159 4.154830 2.692431 4.443309 2.122638 4.181801 2.781093 2.174593 3.353653 1.111602 2.840342 2.160305 2.564742 3.087334 4.024661 0.000000 2.627214 4.134471 4.529107 2.573928 4.239737 2.124839 2.831835 3.426220 2.165721 2.866693 1.111765 2.173215 2.652275 4.074369 3.085521 2.703588 0.000000 2.069532 4.614080 4.269995 4.199205 2.681613 2.571512 3.494054 2.916723 2.903604 2.201186 2.183010 1.105448 4.122565 2.743849 2.753219 3.090721 3.088887 0.000000 6.132769 0.991504 2.465683 3.798506 4.924148 5.699158 2.005511 2.605424 3.259876 4.050365 4.534829 4.819839 2.419771 2.902906 3.477702 4.301121 4.791952 5.171597 0.000000 4.939105 3.804226 0.991592 5.717828 2.452274 6.153237 3.265538 2.004194 4.493180 2.607127 4.841090 4.064851 3.501810 2.409776 4.704824 2.887202 5.100377 4.392256 3.376273 0.000000 5.680609 2.446245 4.928291 0.991575 6.127731 3.763708 2.601450 4.040200 2.003635 4.790356 3.262250 4.500832 2.908286 4.293147 2.409402 5.001011 3.471749 4.864965 3.365433 5.829867 0.000000 2.580616 5.728121 3.758226 6.175623 0.990462 5.035976 4.510946 3.268119 4.831173 2.018387 4.125213 2.670248 4.718676 3.519766 5.038555 2.391780 4.415619 2.895803 5.827631 3.319040 6.761721 0.000000 3.851778 4.863301 6.130585 2.403770 5.717956 0.992895 4.023820 4.772594 2.556631 4.516823 1.989990 3.271250 4.327404 4.927601 2.809919 4.806994 2.404524 3.479615 5.780087 6.725887 3.299046 5.927664 0.000000 C6H11FO5 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 0 171.05960319999997 AuxInfo=1/0/N:12,10,11,8,9,7,1,5,6,3,4,2/E:(2,3)(4,5)(8,9)(10,11)/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10s11;s7;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9599632 0.9468901 0.5023840 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= 22863 LenC2= 4234 LenP2D= 14907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.48D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.165226180020 -710.166224149009 -0.000997968988 -710.362720545974 -0.196496396966 -710.370952417321 -0.008231871347 -710.373854606614 -0.002902189292 -710.374005335915 -0.000150729301 -710.374008632820 -0.000003296905 -710.373908237999 0.000100394820 -710.373908334717 -0.000000096718 -710.373908340462 -0.000000005744 -710.373908355339 -0.000000014877 -710.373908356083 -0.000000000744 -710.373908356116 -0.000000000034 -710.373908356115 0.000000000001 -710.373908356 14 7.072945000542e+02 -3.303154018116e+03 1.069782304710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015666. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.27D-15 1.39D-09 XBig12= 7.55D+01 1.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.27D-15 1.39D-09 XBig12= 1.19D+01 3.51D-01. 69 vectors produced by pass 2 Test12= 6.27D-15 1.39D-09 XBig12= 4.55D-02 2.13D-02. 69 vectors produced by pass 3 Test12= 6.27D-15 1.39D-09 XBig12= 2.86D-05 5.07D-04. 43 vectors produced by pass 4 Test12= 6.27D-15 1.39D-09 XBig12= 1.94D-09 3.31D-06. 4 vectors produced by pass 5 Test12= 6.27D-15 1.39D-09 XBig12= 1.24D-13 4.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 323 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.086 0.724 87.099 -0.244 -0.154 60.229 133.224 1.924 134.250 -0.889 0.541 103.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT855.600S Thu Nov 2 03:27:11 2017 -24.25807 -18.78906 -18.78245 -18.77986 -18.77844 -18.76736 -9.99429 -9.98148 -9.97715 -9.97428 -9.97365 -9.97299 -1.07689 -0.97086 -0.96060 -0.94932 -0.93836 -0.92983 -0.77500 -0.68855 -0.68407 -0.58663 -0.57966 -0.54615 -0.51560 -0.49238 -0.47984 -0.47301 -0.44544 -0.43933 -0.43002 -0.40727 -0.39967 -0.38656 -0.38247 -0.36667 -0.32740 -0.31956 -0.31313 -0.30840 -0.30664 -0.29811 -0.28613 -0.25250 -0.24707 -0.24195 -0.23851 -0.22921 -0.01379 0.01950 0.02437 0.04342 0.06689 0.07567 0.08513 0.09183 0.11271 0.12032 0.12586 0.13101 0.13365 0.13866 0.16290 0.16745 0.17780 0.18908 0.20316 0.20882 0.21485 0.27377 0.27764 0.30601 0.31714 0.32546 0.33307 0.35232 0.36641 0.37727 0.39629 0.40148 0.41312 0.41690 0.42567 0.44808 0.47361 0.49121 0.50871 0.56467 0.57485 0.61226 0.63010 0.65235 0.66959 0.71739 0.73654 0.74907 0.76765 0.78194 0.80653 0.81862 0.83871 0.87355 0.87900 0.88465 0.88998 0.89385 0.91152 0.93944 0.95211 0.96887 1.00194 1.03421 1.03956 1.06710 1.11100 1.15556 1.16284 1.17886 1.18889 1.21105 1.22979 1.29940 1.39902 1.40478 1.62974 1.66773 1.71801 1.76359 1.83355 1.97637 22.35512 22.52216 22.52975 22.58516 22.63090 22.63814 41.46076 41.47109 41.49706 41.54510 41.58427 52.98212 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 F O O O O O C C C C C C H H H H H H H H H H H -0.224580 -0.474972 -0.470844 -0.474027 -0.467059 -0.442784 -0.128747 -0.127459 -0.133547 -0.158356 -0.116231 -0.069753 0.233503 0.238755 0.238337 0.242970 0.238525 0.248059 0.371586 0.371157 0.372140 0.368055 0.365272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O O O O C C C C C C -0.224580 -0.103386 -0.099687 -0.101887 -0.099004 -0.077512 0.104756 0.111295 0.104791 0.084614 0.122294 0.178306 0.00000 -4.69239862e-01 8.10009001e-01 -8.18091642e-02 9.00859601e+01 7.24421928e-01 8.70985259e+01 -2.44057909e-01 -1.54058005e-01 6.02291757e+01 -11.7430 0.0006 0.0008 0.0011 2.7794 5.2841 74.4015 78.3217 118.3165 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 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 74.3896 78.2672 118.3109 200.3895 206.4552 213.8028 231.4731 256.3490 266.9472 357.5152 365.5602 386.9051 395.7149 400.2348 421.8017 432.1619 434.9042 439.6970 441.2381 547.4751 575.6065 588.3449 589.9645 911.2983 948.0028 951.5656 962.6325 1028.3807 1041.2744 1051.0579 1060.3910 1066.0163 1070.7256 1076.0148 1101.1280 1146.6953 1204.5908 1207.8886 1213.1095 1226.1496 1252.2185 1289.1314 1300.2575 1303.2694 1311.5543 1315.8999 1333.5727 1369.2508 1385.2955 1388.0200 1397.9883 1403.6543 2961.5872 2963.9572 2970.7695 2975.3024 2992.1731 3058.2115 3542.8563 3561.3821 3562.2404 3562.9605 3575.3878 7.0692 7.6991 8.2002 4.2332 4.0166 4.1203 5.2382 4.6022 5.2394 7.9751 6.9062 1.6331 2.2529 1.5888 1.4402 1.3950 2.2948 1.4413 1.3390 6.4859 2.9389 3.0308 3.0497 6.9000 5.2630 6.1672 7.1131 2.5380 3.2581 2.8982 3.5116 2.9030 2.5305 4.0001 2.5345 1.3845 1.1336 1.2432 1.2236 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