Gaussian 09 GINC-KIMIK2080 CBGUSER 000066343 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,5,12,11,7,9,6,10,8,13,3,4,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s9;s8;s10s11;s3s4s7;s1;s2;s5;s5;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29962.inp" -scrdir="/scratch/" chk=000066343.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066343 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 14 14 14 15 15 15 8 14 10 15 13 29 13 6 7 16 17 8 9 13 18 19 11 10 20 12 12 21 22 23 24 25 26 27 28 1.3625 1.4263 1.3609 1.4268 1.3558 0.981 1.2244 1.4929 1.5326 1.0976 1.0979 1.395 1.3949 1.5097 1.096 1.0965 1.3949 1.3949 1.0851 1.3948 1.3948 1.0844 1.0867 1.0953 1.0953 1.095 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 13 6 6 6 7 7 16 5 5 8 5 5 5 13 13 18 1 1 6 6 6 10 2 2 9 8 8 12 10 10 11 3 3 4 1 1 1 23 23 24 2 2 2 26 26 27 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 29 7 16 17 16 17 17 8 9 9 13 18 19 18 19 19 6 11 11 10 20 20 9 12 12 12 21 21 11 22 22 4 7 7 23 24 25 24 25 25 26 27 28 27 28 28 117.0214 117.0759 111.9067 113.6764 110.0025 109.5396 109.6818 108.689 104.8712 120.7205 119.2896 119.9898 111.6784 110.3841 111.2911 108.9205 107.9446 106.4387 120.752 119.2504 119.9975 120.004 116.9822 123.0134 120.0087 119.9834 120.0078 120.0101 124.1309 115.859 119.9907 120.2685 119.7408 123.2877 112.8918 123.8065 111.6515 111.6112 107.0602 112.4553 106.847 106.8245 111.5691 107.1438 111.5789 106.9272 112.3248 106.9326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 15 15 10 10 10 29 29 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 5 5 18 18 19 19 1 1 6 6 6 6 20 20 2 2 9 9 8 8 21 21 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 14 14 14 10 10 15 15 15 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 6 11 23 24 25 9 12 26 27 28 4 7 8 9 8 9 8 9 13 18 19 13 18 19 13 18 19 1 11 1 11 10 20 10 20 3 4 3 4 3 4 12 21 12 21 2 12 2 12 11 22 11 22 10 22 10 22 -179.993 -0.0351 63.4173 -63.4019 -179.9679 0.0244 -179.9963 -63.3292 179.9541 63.2255 0.6598 179.3446 -90.0299 89.9994 33.404 -146.5668 148.1755 -31.7952 61.4979 -177.173 -59.2157 -62.1107 59.2184 177.1758 -176.2363 -54.9072 63.0501 -0.0131 -179.9708 179.9574 -0.0002 179.9724 -0.2276 0.0014 179.8014 91.8845 -89.4386 -30.2892 148.3877 -145.4688 33.2081 -179.9551 0.0506 0.0031 -179.9912 179.9737 -0.0056 0.1863 -179.793 -179.9708 0.0136 0.0085 179.9929 -0.0073 -179.9917 179.9874 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6515 LenP2D= 21956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00447 0.00574 0.01303 0.01337 0.01637 0.02115 0.02124 0.02156 0.02157 0.02157 0.02160 0.02164 0.02178 0.02191 0.02262 0.02296 0.03918 0.04219 0.04693 0.05389 0.05529 0.09074 0.09520 0.10024 0.10180 0.10679 0.10703 0.12846 0.12955 0.14460 0.15924 0.15999 0.16000 0.16000 0.16002 0.16027 0.16045 0.16183 0.16284 0.18863 0.21865 0.22120 0.22476 0.23768 0.24381 0.24915 0.25003 0.25049 0.25520 0.27348 0.28647 0.32176 0.32244 0.33767 0.33946 0.33964 0.34089 0.34139 0.34206 0.34209 0.34220 0.34244 0.34268 0.34687 0.35232 0.35474 0.35976 0.40168 0.41592 0.42605 0.42801 0.46292 0.46507 0.46605 0.48372 0.50802 0.51288 0.52979 0.56842 0.92514 RFO step: Lambda=-5.16516485D-08. 1 2 3 0.00195782 0.00000157 0.00000000 0.00000094 0.00000033 0.00000033 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 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 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 2.66533 2.76301 2.66174 2.76251 2.65880 1.88049 2.36245 2.87158 2.96229 2.08514 2.08970 2.68553 2.67469 2.86188 2.08806 2.08318 2.67680 2.67641 2.07007 2.67045 2.66058 2.06688 2.06740 2.09373 2.09236 2.07943 2.09435 2.07889 2.09454 2.04856 2.04744 1.89673 1.98182 1.93148 1.90601 1.89072 1.86854 1.88178 2.10985 2.10211 2.07108 1.97615 1.89009 1.91994 1.88483 1.88690 1.90473 2.01463 2.16486 2.10366 2.11090 2.06314 2.10914 2.17721 2.01634 2.08963 2.09643 2.11141 2.07534 2.09465 2.07435 2.11418 2.12494 1.93241 2.22569 1.94450 1.94053 1.83753 1.91480 1.90914 1.91580 1.94538 1.83711 1.94572 1.91267 1.90950 1.91211 3.07132 -0.07891 1.09307 -1.04874 -3.12236 -0.01440 3.13059 -1.06179 -3.13397 1.07753 0.06850 -3.08983 -1.50584 1.61747 0.62481 -2.53507 2.69365 -0.46623 1.29045 -2.90307 -0.82279 -0.86266 1.22700 -2.97590 -2.88778 -0.79812 1.28217 -0.03228 3.11762 3.12728 -0.00601 -3.11802 0.02662 0.00569 -3.13286 1.32688 -1.83266 -0.76579 2.35786 -2.82452 0.29912 -3.13062 0.01540 0.00192 -3.13524 -3.13932 -0.00127 -0.00085 3.13720 3.13542 -0.00575 -0.00295 3.13906 0.00262 -3.13940 3.13987 -0.00215 0.00006 0.00005 0.00005 0.00003 0.00002 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00009 0.00010 0.00010 0.00000 0.00001 0.00003 -0.00005 -0.00012 0.00001 -0.00002 0.00001 -0.00005 -0.00015 0.00000 0.00000 -0.00006 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00017 0.00002 0.00002 -0.00003 0.00008 -0.00019 0.00010 -0.00002 0.00006 -0.00004 0.00014 -0.00013 -0.00004 -0.00009 0.00004 0.00007 -0.00006 -0.00001 0.00008 -0.00004 0.00008 -0.00005 -0.00004 -0.00004 0.00008 -0.00005 -0.00006 0.00011 -0.00003 -0.00006 0.00009 -0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00006 -0.00003 0.00000 -0.00004 0.00005 -0.00003 0.00005 0.00006 -0.00004 -0.00026 -0.00019 -0.00023 0.00020 0.00021 -0.00003 -0.00008 -0.00012 -0.00011 0.00017 0.00074 0.00081 0.00088 0.00095 0.00099 0.00106 0.00076 0.00065 0.00064 0.00066 0.00055 0.00054 0.00061 0.00049 0.00048 -0.00017 -0.00007 -0.00024 -0.00014 -0.00002 0.00006 0.00005 0.00012 -0.00044 -0.00013 -0.00030 0.00000 -0.00036 -0.00006 0.00022 0.00015 0.00011 0.00004 0.00008 0.00007 0.00000 -0.00001 -0.00011 -0.00004 -0.00010 -0.00003 0.00001 -0.00006 0.00008 0.00001 0.00006 0.00006 0.00006 0.00003 0.00001 -0.00002 -0.00003 -0.00005 0.00010 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00010 -0.00002 0.00007 0.00002 -0.00003 0.00009 -0.00008 0.00011 -0.00011 -0.00007 0.00007 0.00000 0.00012 -0.00001 -0.00008 0.00010 -0.00004 -0.00008 -0.00005 0.00004 0.00001 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00010 -0.00010 -0.00002 -0.00002 0.00004 -0.00004 0.00007 -0.00004 -0.00001 -0.00003 -0.00005 0.00017 -0.00006 -0.00004 -0.00001 -0.00009 -0.00001 -0.00005 0.00016 -0.00001 -0.00007 0.00020 -0.00024 -0.00043 -0.00034 0.00031 0.00022 -0.00043 -0.00032 -0.00024 0.00000 -0.00027 0.00128 0.00111 0.00117 0.00100 0.00107 0.00090 -0.00020 -0.00002 -0.00018 -0.00012 0.00007 -0.00009 -0.00001 0.00018 0.00002 0.00002 -0.00024 0.00019 -0.00007 0.00014 0.00007 -0.00003 -0.00010 0.00028 -0.00001 0.00016 -0.00013 0.00022 -0.00007 -0.00016 0.00009 0.00013 0.00037 -0.00003 0.00006 0.00005 0.00014 0.00008 -0.00014 0.00000 -0.00022 -0.00009 0.00013 -0.00033 -0.00011 0.00016 0.00016 0.00016 0.00013 0.00001 -0.00001 -0.00001 -0.00010 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00015 0.00000 -0.00003 -0.00005 -0.00002 -0.00004 -0.00008 0.00002 -0.00005 -0.00002 -0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 0.00007 -0.00006 -0.00009 0.00004 -0.00001 0.00006 0.00000 -0.00008 -0.00001 -0.00009 0.00013 -0.00004 0.00026 -0.00014 -0.00012 0.00001 0.00000 -0.00001 -0.00012 0.00003 0.00009 -0.00006 0.00006 0.00000 -0.00007 -0.00005 0.00011 -0.00005 0.00004 0.00001 -0.00005 -0.00008 0.00013 -0.00006 0.00011 -0.00005 -0.00004 -0.00007 -0.00007 0.00015 -0.00001 0.00002 -0.00004 -0.00009 -0.00005 0.00001 0.00013 0.00003 -0.00001 0.00016 -0.00050 -0.00062 -0.00057 0.00051 0.00044 -0.00047 -0.00040 -0.00036 -0.00011 -0.00010 0.00203 0.00192 0.00205 0.00195 0.00207 0.00197 0.00056 0.00063 0.00047 0.00054 0.00061 0.00045 0.00060 0.00067 0.00050 -0.00014 -0.00030 -0.00004 -0.00021 0.00012 0.00012 0.00002 0.00002 -0.00016 -0.00014 -0.00014 -0.00013 -0.00014 -0.00013 0.00006 0.00023 0.00024 0.00041 0.00005 0.00013 0.00005 0.00013 -0.00003 -0.00018 -0.00010 -0.00025 -0.00008 0.00007 -0.00025 -0.00010 2.66548 2.76317 2.66190 2.76264 2.65881 1.88048 2.36244 2.87148 2.96228 2.08514 2.08970 2.68552 2.67464 2.86173 2.08806 2.08315 2.67674 2.67639 2.07003 2.67037 2.66060 2.06682 2.06738 2.09368 2.09231 2.07940 2.09431 2.07886 2.09449 2.04863 2.04738 1.89663 1.98186 1.93148 1.90606 1.89072 1.86846 1.88177 2.10976 2.10224 2.07104 1.97641 1.88994 1.91982 1.88483 1.88690 1.90472 2.01452 2.16488 2.10375 2.11084 2.06320 2.10914 2.17714 2.01630 2.08974 2.09637 2.11144 2.07536 2.09460 2.07427 2.11431 2.12488 1.93252 2.22565 1.94446 1.94046 1.83745 1.91496 1.90913 1.91582 1.94534 1.83702 1.94567 1.91267 1.90963 1.91214 3.07131 -0.07874 1.09258 -1.04936 -3.12293 -0.01389 3.13103 -1.06226 -3.13437 1.07717 0.06839 -3.08993 -1.50381 1.61940 0.62686 -2.53312 2.69571 -0.46426 1.29101 -2.90244 -0.82232 -0.86212 1.22762 -2.97545 -2.88718 -0.79744 1.28267 -0.03242 3.11732 3.12724 -0.00621 -3.11790 0.02674 0.00571 -3.13284 1.32672 -1.83281 -0.76594 2.35772 -2.82466 0.29900 -3.13056 0.01564 0.00216 -3.13483 -3.13927 -0.00113 -0.00080 3.13733 3.13540 -0.00593 -0.00305 3.13882 0.00253 -3.13934 3.13962 -0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.007615 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134649e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 14 14 14 15 15 15 8 14 10 15 13 29 13 6 7 16 17 8 9 13 18 19 11 10 20 12 12 21 22 23 24 25 26 27 28 1.4104 1.4621 1.4085 1.4619 1.407 0.9951 1.2502 1.5196 1.5676 1.1034 1.1058 1.4211 1.4154 1.5144 1.105 1.1024 1.4165 1.4163 1.0954 1.4131 1.4079 1.0937 1.094 1.108 1.1072 1.1004 1.1083 1.1001 1.1084 -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 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 8 10 13 6 6 6 7 7 16 5 5 8 5 5 5 13 13 18 1 1 6 6 6 10 2 2 9 8 8 12 10 10 11 3 3 4 1 1 1 23 23 24 2 2 2 26 26 27 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 29 7 16 17 16 17 17 8 9 9 13 18 19 18 19 19 6 11 11 10 20 20 9 12 12 12 21 21 11 22 22 4 7 7 23 24 25 24 25 25 26 27 28 27 28 28 117.3739 117.3098 108.6744 113.5499 110.6657 109.2062 108.3304 107.0595 107.8179 120.8854 120.4423 118.6643 113.2251 108.294 110.0047 107.9926 108.1116 109.1328 115.43 124.0372 120.531 120.9455 118.2092 120.8451 124.7449 115.5279 119.727 120.1164 120.9747 118.9084 120.0148 118.8516 121.1337 121.75 110.7191 127.5228 111.4117 111.184 105.2825 109.71 109.3859 109.7672 111.4619 105.2585 111.4817 109.5877 109.4061 109.5558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 15 15 10 10 10 29 29 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 5 5 18 18 19 19 1 1 6 6 6 6 20 20 2 2 9 9 8 8 21 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 14 14 14 10 10 15 15 15 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 6 11 23 24 25 9 12 26 27 28 4 7 8 9 8 9 8 9 13 18 19 13 18 19 13 18 19 1 11 1 11 10 20 10 20 3 4 3 4 3 4 12 21 12 21 2 12 2 12 11 22 11 22 10 22 10 175.9736 -4.521 62.6285 -60.0883 -178.898 -0.8253 179.3699 -60.8361 -179.563 61.7378 3.9245 -177.0344 -86.278 92.6744 35.799 -145.2486 154.3346 -26.7129 73.9374 -166.3339 -47.1423 -49.4267 70.302 -170.5064 -165.4574 -45.7286 73.463 -1.8493 178.6265 179.18 -0.3442 -178.6495 1.525 0.3259 -179.4996 76.0244 -105.0038 -43.8767 135.0952 -161.8333 17.1386 -179.3715 0.8825 0.11 -179.6361 -179.8697 -0.0725 -0.0489 179.7484 179.6465 -0.3295 -0.1688 179.8552 0.1499 -179.8746 179.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:15,14,5,12,11,7,9,6,10,8,13,3,4,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s9;s8;s10s11;s3s4s7;s1;s2;s5;s5;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513092 0.000000 3.370138 7.390865 0.000000 3.183724 5.849518 2.271495 0.000000 2.856517 4.878976 3.237664 3.261383 0.000000 2.397101 3.658606 4.005790 3.249008 1.492887 0.000000 3.525153 5.600670 2.389549 2.415639 1.532620 2.532834 0.000000 1.362504 4.150679 4.040770 3.224328 2.510462 1.394979 3.371630 0.000000 3.665802 2.386776 5.198003 4.082154 2.492418 1.394934 3.352412 2.416012 0.000000 4.152155 1.360948 6.186422 4.755146 3.777336 2.416093 4.584020 2.789731 1.394873 0.000000 2.379010 3.658168 5.251840 4.042836 3.789293 2.416117 4.598134 1.394947 2.789653 2.415803 0.000000 3.654051 2.386440 6.209250 4.738476 4.282819 2.790009 5.095748 2.416135 2.416054 1.394836 1.394823 0.000000 3.049392 6.166728 1.355833 1.224401 2.517448 3.040050 1.509702 3.268616 4.066203 5.026608 4.406530 5.168174 0.000000 1.426276 6.279572 4.249741 3.999737 4.282478 3.676541 4.858178 2.378331 4.792646 4.955998 2.692636 4.086955 4.116686 0.000000 6.295925 1.426847 7.699799 6.295593 4.989770 4.103440 5.611276 4.965548 2.708750 2.378199 4.793053 3.670702 6.456854 7.262731 0.000000 2.530827 5.688389 3.051009 3.667787 1.097650 2.134150 2.164932 2.664254 3.338399 4.503074 4.028847 4.777239 2.780540 3.894271 5.907936 0.000000 3.836620 4.884947 4.129084 4.225549 1.097858 2.128460 2.152331 3.351991 2.622069 3.990541 4.503873 4.757111 3.453291 5.249743 4.720911 1.740310 0.000000 4.294164 6.538661 2.474405 3.223427 2.172642 3.471362 1.096024 4.322309 4.271110 5.573533 5.612909 6.139783 2.133903 5.612309 6.405088 2.500764 2.458467 0.000000 4.250375 5.180542 3.230390 2.596538 2.184406 2.808113 1.096495 3.806486 3.184004 4.358066 4.831582 5.059369 2.121683 5.549013 5.037347 3.084357 2.524340 1.756062 0.000000 4.515380 2.680215 5.519347 4.548041 2.638968 2.120551 3.352349 3.378040 1.085081 2.184569 3.873653 3.418601 4.384259 5.745868 2.393264 3.605887 2.366819 4.102909 2.988857 0.000000 2.684995 4.492445 5.719446 4.561073 4.701098 3.424734 5.445024 2.195315 3.872052 3.368813 1.084432 2.107364 5.024627 2.388822 5.732989 4.786040 5.481450 6.438569 5.746025 4.956686 0.000000 4.528060 2.633699 7.177154 5.593370 5.369507 3.876689 6.147703 3.399141 3.402617 2.157428 2.151807 1.086689 6.141140 4.703312 4.051207 5.843074 5.822515 7.204109 6.059440 4.326798 2.407105 0.000000 2.094420 6.266504 5.233960 4.971480 4.788830 4.038049 5.612010 2.720892 5.011565 5.002400 2.704208 4.015358 5.060061 1.095259 7.329224 4.364490 5.633478 6.372269 6.283028 6.002642 2.210410 4.497592 0.000000 2.093997 6.266382 4.464411 3.767991 4.788234 4.037423 5.135842 2.720229 5.011200 5.002308 2.704064 4.015463 4.200751 1.095343 7.329015 4.594753 5.806576 5.976204 5.680401 6.001218 2.210405 4.497876 1.820945 0.000000 2.037039 7.311617 4.097811 4.349230 4.737441 4.433435 5.183339 3.272691 5.667746 5.970474 3.773002 5.167561 4.316180 1.094956 8.230030 4.157142 5.715800 5.775830 5.999666 6.549399 3.465688 5.798052 1.758878 1.758690 0.000000 6.288031 2.093939 7.225503 5.758190 4.746321 4.033646 5.081121 5.014571 2.719324 2.719429 5.014458 4.033706 5.939200 7.335891 1.095283 5.766739 4.508036 5.843142 4.347643 2.214375 5.994387 4.529912 7.562060 7.339371 8.253407 0.000000 7.324230 2.038628 8.760119 7.271653 6.082062 5.183084 6.665863 5.977485 3.788719 3.272880 5.664399 4.424624 7.496105 8.223793 1.094998 6.998365 5.779001 7.443135 6.032569 3.471053 6.529213 4.582138 8.239558 8.239539 9.220339 1.759844 0.000000 6.287101 2.094093 7.722870 6.606895 4.745078 4.032762 5.559857 5.013894 2.718344 2.718863 5.013995 4.033326 6.573195 7.335106 1.095328 5.583411 4.280817 6.245466 5.107642 2.215846 5.994074 4.529814 7.339087 7.561115 8.252581 1.819564 1.759942 0.000000 3.580139 7.892292 0.981000 2.396551 4.066615 4.617445 3.259789 4.397346 5.818772 6.664054 5.467166 6.513623 1.947596 4.152299 8.320987 3.846016 5.025137 3.428611 3.996639 6.248046 5.769858 7.404722 5.204670 4.210705 3.869917 7.852207 9.363202 8.425328 0.000000 0.9345015 0.4109124 0.3245746 -9.94686 -9.94574 -9.94380 -9.94212 -9.90534 -9.90084 -9.89946 -9.89225 -9.89074 -9.89060 -1.02513 -0.98559 -0.98269 -0.93708 -0.78225 -0.73222 -0.69098 -0.67720 -0.65777 -0.62292 -0.60027 -0.56093 -0.54095 -0.51937 -0.48387 -0.46662 -0.45522 -0.43494 -0.42399 -0.41856 -0.40669 -0.40417 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1.67360 1.69270 1.80265 1.86864 22.30174 22.43144 22.52790 22.52984 22.55726 22.60350 22.62163 22.68060 22.69984 22.74841 22.83636 41.47512 41.55041 41.57283 41.60421 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 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 -18.80245 -18.78456 -18.78121 -18.74833 -10.02352 -9.94686 -9.94574 -9.94380 -9.94212 -9.90534 -9.90084 -9.89946 -9.89225 -9.89074 -9.89060 -1.02513 -0.98559 -0.98269 -0.93708 -0.78225 -0.73222 -0.69098 -0.67720 -0.65777 -0.62292 -0.60027 -0.56093 -0.54095 -0.51937 -0.48387 -0.46662 -0.45522 -0.43494 -0.42399 -0.41856 -0.40669 -0.40417 -0.40176 -0.38951 -0.38556 -0.36150 -0.35289 -0.34795 -0.34649 -0.33188 -0.32148 -0.31670 -0.30583 -0.29947 -0.27687 -0.26750 -0.26146 -0.24107 -0.22144 -0.21367 -0.16555 -0.03287 -0.02635 0.00080 0.04173 0.05977 0.06208 0.09424 0.09948 0.10768 0.11478 0.12128 0.12674 0.14434 0.15801 0.16008 0.16860 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AuxInfo=1/0/N:15,14,5,12,11,7,9,6,10,8,13,3,4,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s9;s8;s10s11;s3s4s7;s1;s2;s5;s5;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640656 0.000000 3.288856 7.698940 0.000000 3.268992 6.610171 2.322415 0.000000 2.807275 5.050522 3.132124 3.489027 0.000000 2.393806 3.782475 4.065533 3.696472 1.519575 0.000000 3.442042 5.811532 2.404332 2.482486 1.567577 2.582613 0.000000 1.410430 4.231231 4.140803 3.607251 2.558464 1.421123 3.404816 0.000000 3.694483 2.502745 5.335183 4.671806 2.547918 1.415382 3.451755 2.439789 0.000000 4.233761 1.408532 6.396504 5.413702 3.855215 2.463904 4.688133 2.825546 1.416296 0.000000 2.496463 3.690960 5.437390 4.523736 3.860234 2.464002 4.651895 1.416499 2.819731 2.443291 0.000000 3.765364 2.386733 6.434671 5.345816 4.364251 2.844878 5.177923 2.447455 2.446985 1.413139 1.407919 0.000000 3.020505 6.591574 1.406976 1.250153 2.573556 3.238541 1.514444 3.446422 4.348452 5.352296 4.646400 5.471732 0.000000 1.462122 6.481090 4.109549 3.921575 4.265525 3.729557 4.748274 2.454284 4.892709 5.123556 2.879909 4.287175 4.002571 0.000000 6.490056 1.461856 8.085636 7.131452 5.255092 4.304821 5.934787 5.126283 2.889630 2.451611 4.893686 3.721873 6.970777 7.521519 0.000000 2.486778 5.855554 2.782339 3.752003 1.103410 2.170276 2.182377 2.733565 3.394347 4.588055 4.120762 4.873334 2.728900 3.874364 6.165861 0.000000 3.826049 5.051623 3.967170 4.441873 1.105824 2.153494 2.167307 3.420644 2.658103 4.058306 4.593161 4.845070 3.478344 5.287030 4.970887 1.785242 0.000000 4.302404 6.664812 2.526168 3.226964 2.183028 3.498493 1.104954 4.398343 4.290550 5.613355 5.694913 6.203823 2.132667 5.601543 6.612400 2.563403 2.383728 0.000000 4.034705 5.313672 3.315927 2.636735 2.203372 2.749984 1.102373 3.675831 3.212032 4.349994 4.701561 4.979404 2.132311 5.291058 5.340048 3.092297 2.591536 1.798504 0.000000 4.553313 2.789147 5.672013 5.154287 2.725169 2.160802 3.512117 3.425148 1.095436 2.190159 3.915059 3.445872 4.696043 5.849582 2.582099 3.683646 2.411766 4.139052 3.157764 0.000000 2.778533 4.546739 5.867732 4.930036 4.746462 3.459889 5.457826 2.190309 3.913377 3.427157 1.093743 2.160399 5.198099 2.567398 5.847335 4.847029 5.559022 6.501842 5.569634 5.008749 0.000000 4.673228 2.567194 7.441124 6.219457 5.458035 3.938741 6.233591 3.446530 3.431501 2.164688 2.184468 1.094023 6.463581 4.956522 4.025125 5.951303 5.914994 7.271267 5.973894 4.342678 2.502386 0.000000 2.132641 6.473487 5.091124 4.972156 4.835894 4.124650 5.570349 2.787567 5.142806 5.183436 2.854395 4.204099 4.999657 1.107956 7.604018 4.411228 5.756862 6.425157 6.096129 6.145471 2.324549 4.733850 0.000000 2.129267 6.449713 4.439391 3.679487 4.749416 4.068912 4.987849 2.765648 5.092201 5.156660 2.875067 4.208280 4.103283 1.107228 7.559318 4.563256 5.808318 5.924622 5.348196 6.084444 2.399734 4.755978 1.811352 0.000000 2.048606 7.490766 3.807834 4.070969 4.648721 4.441014 4.991800 3.334242 5.723201 6.109106 3.954296 5.357243 4.061283 1.100385 8.458925 4.060989 5.675433 5.695631 5.682333 6.600735 3.660427 6.054220 1.802158 1.805799 0.000000 6.475141 2.133280 7.661945 6.606283 4.995443 4.221742 5.404013 5.173698 2.874742 2.773128 5.118841 4.086136 6.474123 7.575881 1.108284 6.009713 4.710809 6.033530 4.665956 2.380316 6.112606 4.516766 7.816178 7.550164 8.460360 0.000000 7.496454 2.047855 9.162885 8.115372 6.355089 5.374574 7.004404 6.109553 3.963443 3.331329 5.720963 4.434423 8.019828 8.454111 1.100099 7.260156 6.053987 7.673928 6.359751 3.675661 6.594541 4.498194 8.478729 8.439288 9.427253 1.804438 0.000000 6.477907 2.133600 8.024016 7.384726 5.008041 4.226727 5.878502 5.180743 2.876842 2.779893 5.128604 4.096911 7.039848 7.601927 1.108381 5.841953 4.543876 6.444925 5.431195 2.371458 6.124489 4.529600 7.639253 7.797880 8.482417 1.809172 1.804163 0.000000 3.482895 8.269582 0.995113 2.387470 3.977652 4.704708 3.267454 4.510695 6.006051 6.938667 5.690340 6.799071 1.966324 3.953022 8.774857 3.578864 4.889249 3.475512 4.066162 6.452524 5.949349 7.741356 4.987696 4.172678 3.475922 8.366209 9.834908 8.782015 0.000000 0.9698457 0.3656421 0.2975148 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6463 LenP2D= 21661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.90D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.227290039908 -727.239087330952 -0.011797291044 -727.409414735327 -0.170327404375 -726.860886011928 0.548528723399 -727.465201978725 -0.604315966797 -727.517296365397 -0.052094386672 -727.518574212644 -0.001277847247 -727.518604228825 -0.000030016181 -727.518616653312 -0.000012424488 -727.518619183185 -0.000002529873 -727.518643071559 -0.000023888374 -727.518643498682 -0.000000427124 -727.518643356268 0.000000142414 -727.518643610451 -0.000000254183 -727.518643622716 -0.000000012265 -727.518643622901 -0.000000000185 -727.518643622981 -0.000000000080 -727.518643623002 -0.000000000021 -727.518643623 18 7.251922241676e+02 -3.749643662104e+03 1.273125716415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99533744e-01 -6.97570251e-02 5.64937916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 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 0.033219708 -0.013350807 0.016172707 -0.033368511 0.012132998 -0.014582496 0.025070928 -0.003501388 0.021557900 -0.010558033 0.018499105 -0.039495602 0.003372666 -0.000353342 0.014485983 0.006542872 -0.007582546 0.007443194 0.010668690 -0.008219943 -0.001118651 -0.016976078 0.012906157 -0.010088871 0.012238248 0.000050180 0.003542500 0.010901435 -0.007145863 0.005123172 -0.019943425 0.004911148 -0.007442488 -0.007284339 0.007851837 -0.004899887 -0.016181851 -0.021719468 0.014776303 0.017133655 0.010280478 0.001095017 -0.016304800 -0.009346877 -0.002112334 0.005859247 0.002899923 0.000239502 -0.003152240 -0.005724039 0.001223841 0.003835351 -0.001610097 0.005404448 -0.005373135 0.001210039 -0.003637779 -0.002731862 -0.004040841 0.001008536 0.004829649 0.003675895 0.000072042 -0.005355406 0.001158607 -0.002145227 -0.007355791 0.005948766 0.000025968 -0.005209273 0.003215996 -0.006977280 0.005523714 -0.002688029 0.002979417 0.007260865 -0.006398749 -0.000133498 -0.005167758 0.002825547 -0.002642324 0.004822561 -0.003807679 0.007566454 0.003682912 0.007922994 -0.007440548 0.039495602 0.011138740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.537806610383 -727.537821752997 -0.000015142614 -727.537821474032 0.000000278964 -727.537821896457 -0.000000422425 -727.537821898319 -0.000000001862 -727.537821906260 -0.000000007941 -727.537821906282 -0.000000000023 -727.537821906435 -0.000000000153 -727.537821906482 -0.000000000047 -727.537821906479 0.000000000003 -727.537821906 10 7.241056281013e+02 -3.699005636700e+03 1.248480502386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -18.799831 -18.787994 -18.786011 -18.756390 -10.028719 -9.956034 -9.955310 -9.948621 -9.947866 -9.913537 -9.913117 -9.907831 -9.905284 -9.904048 -9.900811 -1.004966 -0.962915 -0.961023 -0.924984 -0.777015 -0.727511 -0.685911 -0.676511 -0.649329 -0.619023 -0.597792 -0.551582 -0.534731 -0.517004 -0.477634 -0.459857 -0.448547 -0.429510 -0.413240 -0.407849 -0.405740 -0.401567 -0.395372 -0.389894 -0.383284 -0.366967 -0.359396 -0.348555 -0.343055 -0.328175 -0.322261 -0.319376 -0.308659 -0.294935 -0.282989 -0.270709 -0.265136 -0.239632 -0.224196 -0.218937 -0.170779 -0.045656 -0.034630 -0.012262 0.035277 0.047108 0.053013 0.090037 0.093379 0.097365 0.103210 0.114504 0.118508 0.136200 0.140851 0.152866 0.159085 0.166133 0.168879 0.171167 0.174833 0.175665 0.184124 0.188366 0.196750 0.204188 0.213625 0.222518 0.231811 0.234602 0.254008 0.269307 0.276644 0.290138 0.293472 0.298518 0.301893 0.311385 0.321493 0.335657 0.346690 0.353660 0.367149 0.369545 0.384109 0.387679 0.392151 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13231 0.85938 0.94064 0.91324 1.07377 1.07783 1.28168 0.29574 0.25472 0.45864 1.13233 0.85937 0.94466 0.90322 1.06850 1.06641 1.29446 0.29169 0.24474 0.46490 1.13238 0.85936 0.95504 0.88889 1.05496 1.18589 1.20003 0.28455 0.42235 0.43430 1.13254 0.85915 0.97692 0.85324 1.24148 1.08413 1.04960 0.44197 0.36493 0.23974 1.17426 0.81418 0.72161 0.70226 0.89650 0.90099 0.87493 0.14785 0.16917 0.15236 1.17435 0.81390 0.75063 0.40964 0.90282 0.88533 0.80657 -0.10951 -0.18398 0.14533 1.17426 0.81418 0.72953 0.64581 0.89277 0.88402 0.90393 0.12830 0.14920 0.12846 1.17441 0.81386 0.76796 0.36393 0.76955 0.92228 0.84977 0.01659 -0.03510 0.17255 1.17430 0.81401 0.74268 0.55998 0.90073 0.91580 0.82489 0.10298 0.23300 0.27732 1.17444 0.81402 0.77276 0.30697 0.77071 0.92599 0.84084 0.00275 -0.09517 0.15677 1.17432 0.81410 0.74684 0.52379 0.90124 0.92067 0.81525 0.02208 0.15880 0.24835 1.17434 0.81409 0.74706 0.56809 0.92066 0.89631 0.81099 0.11635 0.09732 0.22953 1.17474 0.81392 0.81567 0.23436 0.79992 0.77611 0.82802 0.10853 0.14568 0.08279 1.17435 0.81431 0.74783 0.68779 0.94804 0.74029 0.94652 0.21644 0.07851 0.18458 1.17435 0.81432 0.74783 0.68539 0.95323 0.73237 0.94969 0.21930 0.07581 0.18418 0.50823 0.23167 0.51421 0.27355 0.50829 0.26161 0.50889 0.25383 0.51580 0.24055 0.51575 0.24471 0.51167 0.24014 0.51208 0.26865 0.51065 0.25892 0.51383 0.25142 0.51195 0.26967 0.51316 0.24285 0.51204 0.27052 0.47554 0.15382 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 O O O O 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 -0.287961 -0.270276 -0.417748 -0.243705 -0.554119 0.404925 -0.450464 0.184182 -0.545681 0.329906 -0.325456 -0.374728 0.220262 -0.538670 -0.536471 0.260097 0.212241 0.230102 0.237281 0.243651 0.239540 0.248191 0.219270 0.230438 0.234752 0.218378 0.243986 0.217434 0.370643 0.00000 2.68351959e-02 -7.95559656e-02 6.12365566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0682 -0.2022 1.5565 1.5710 -82.0605 -71.1349 -96.7680 12.4909 0.4942 -4.1885 1.2606 12.1862 -13.4469 12.4909 0.4942 -4.1885 24.7372 17.6367 4.4102 -2.6898 -8.0036 -1.2042 -14.1700 -0.0840 -5.9426 3.1379 -2859.0714 -1120.4668 -373.1768 178.1099 -48.0531 -11.7608 16.1918 35.1919 18.7161 -643.5918 -648.9629 -260.5905 3.4332 11.4455 -9.4237 0 -727.5378219 6.334E-9 2.435E-5 0.9372476,9.0601693,-9.9974169,9.2866939,0.3674535,-3.1140253 C01 [X(C11H14O4)] 0.0268352 -0.079556 0.6123656 @ 0.000040333 -0.000028634 0.000003418 -0.000036499 0.000017403 -0.000029023 0.000020307 0.000012675 0.000017123 -0.000008071 -0.000002979 0.000051433 -0.000034235 0.000027219 -0.000007044 0.000012221 -0.000010920 0.000004514 0.000041149 0.000026299 -0.000035943 -0.000073437 -0.000034385 0.000002559 -0.000019650 -0.000013876 -0.000004051 0.000076790 0.000049853 0.000007382 0.000036229 0.000012570 0.000011604 -0.000021689 -0.000005736 0.000005485 -0.000023232 -0.000033538 -0.000042799 0.000003270 0.000076075 -0.000017804 0.000010853 -0.000062307 0.000029954 -0.000006404 -0.000009596 0.000002109 0.000008401 -0.000011317 -0.000004915 -0.000013447 0.000002740 0.000005711 -0.000002061 0.000005650 0.000007894 0.000002811 0.000012478 -0.000006383 -0.000010640 -0.000017314 -0.000004385 0.000001609 -0.000008127 -0.000000291 0.000017730 -0.000019595 0.000007792 0.000014451 -0.000015281 0.000017030 -0.000002142 -0.000002275 0.000010030 -0.000014719 0.000021161 -0.000011188 0.000001119 0.000007949 -0.000006137 -0.000009593 0.000016222 -0.000018406 -0.000011455 -0.000012415 0.000004334 196.11529999999993 AuxInfo=1/0/N:15,14,5,12,11,7,9,6,10,8,13,3,4,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s9;s8;s10s11;s3s4s7;s1;s2;s5;s5;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000066343 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,5,12,11,7,9,6,10,8,13,3,4,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s9;s8;s10s11;s3s4s7;s1;s2;s5;s5;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30608.inp" -scrdir="/scratch/" chk=000066343-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 000066343 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000061 0.026751 0.006404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.747715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.8816989894 178 416 178 56 56 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 29 29 29 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,5,12,11,7,9,6,10,8,13,3,4,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s9;s8;s10s11;s3s4s7;s1;s2;s5;s5;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640656 0.000000 3.288855 7.698940 0.000000 3.268992 6.610171 2.322415 0.000000 2.807275 5.050521 3.132123 3.489027 0.000000 2.393806 3.782475 4.065533 3.696472 1.519574 0.000000 3.442042 5.811531 2.404332 2.482486 1.567577 2.582612 0.000000 1.410431 4.231230 4.140803 3.607252 2.558464 1.421123 3.404817 0.000000 3.694483 2.502745 5.335182 4.671806 2.547917 1.415383 3.451755 2.439790 0.000000 4.233761 1.408531 6.396504 5.413703 3.855215 2.463904 4.688133 2.825547 1.416296 0.000000 2.496463 3.690960 5.437390 4.523736 3.860234 2.464002 4.651895 1.416499 2.819731 2.443291 0.000000 3.765364 2.386733 6.434671 5.345816 4.364251 2.844878 5.177923 2.447454 2.446986 1.413139 1.407919 0.000000 3.020505 6.591574 1.406976 1.250153 2.573556 3.238540 1.514444 3.446422 4.348452 5.352296 4.646399 5.471732 0.000000 1.462122 6.481089 4.109549 3.921576 4.265525 3.729557 4.748274 2.454284 4.892709 5.123557 2.879909 4.287175 4.002572 0.000000 6.490056 1.461856 8.085636 7.131452 5.255092 4.304821 5.934786 5.126282 2.889630 2.451610 4.893686 3.721873 6.970776 7.521519 0.000000 2.486777 5.855553 2.782338 3.752003 1.103410 2.170275 2.182378 2.733564 3.394347 4.588055 4.120762 4.873333 2.728900 3.874363 6.165860 0.000000 3.826048 5.051623 3.967170 4.441873 1.105824 2.153494 2.167307 3.420645 2.658103 4.058307 4.593161 4.845070 3.478344 5.287030 4.970887 1.785242 0.000000 4.302403 6.664811 2.526167 3.226963 2.183027 3.498492 1.104954 4.398342 4.290549 5.613355 5.694912 6.203823 2.132666 5.601543 6.612399 2.563403 2.383728 0.000000 4.034705 5.313671 3.315927 2.636735 2.203372 2.749984 1.102373 3.675831 3.212032 4.349993 4.701561 4.979404 2.132310 5.291058 5.340047 3.092297 2.591536 1.798504 0.000000 4.553313 2.789147 5.672012 5.154287 2.725169 2.160803 3.512116 3.425148 1.095436 2.190160 3.915060 3.445873 4.696043 5.849583 2.582098 3.683646 2.411766 4.139052 3.157764 0.000000 2.778534 4.546738 5.867732 4.930037 4.746462 3.459889 5.457826 2.190309 3.913377 3.427156 1.093743 2.160398 5.198099 2.567399 5.847335 4.847029 5.559022 6.501841 5.569634 5.008749 0.000000 4.673229 2.567194 7.441124 6.219458 5.458035 3.938742 6.233591 3.446530 3.431502 2.164688 2.184468 1.094023 6.463581 4.956522 4.025125 5.951302 5.914995 7.271267 5.973894 4.342678 2.502386 0.000000 2.132642 6.473487 5.091124 4.972157 4.835894 4.124650 5.570349 2.787567 5.142807 5.183437 2.854396 4.204099 4.999657 1.107956 7.604018 4.411228 5.756862 6.425157 6.096129 6.145471 2.324550 4.733851 0.000000 2.129268 6.449713 4.439391 3.679488 4.749416 4.068912 4.987850 2.765647 5.092201 5.156660 2.875067 4.208280 4.103284 1.107228 7.559318 4.563256 5.808318 5.924622 5.348196 6.084445 2.399734 4.755977 1.811352 0.000000 2.048606 7.490765 3.807834 4.070969 4.648721 4.441013 4.991800 3.334242 5.723201 6.109106 3.954296 5.357242 4.061283 1.100384 8.458925 4.060989 5.675433 5.695630 5.682333 6.600735 3.660427 6.054220 1.802158 1.805799 0.000000 6.475141 2.133280 7.661944 6.606284 4.995443 4.221743 5.404013 5.173698 2.874742 2.773128 5.118841 4.086137 6.474123 7.575882 1.108284 6.009713 4.710810 6.033530 4.665956 2.380316 6.112606 4.516766 7.816178 7.550163 8.460360 0.000000 7.496455 2.047856 9.162885 8.115373 6.355089 5.374575 7.004404 6.109553 3.963443 3.331330 5.720964 4.434423 8.019828 8.454112 1.100100 7.260156 6.053988 7.673928 6.359751 3.675661 6.594541 4.498195 8.478730 8.439288 9.427253 1.804438 0.000000 6.477907 2.133600 8.024015 7.384726 5.008041 4.226728 5.878501 5.180743 2.876841 2.779893 5.128604 4.096911 7.039847 7.601927 1.108380 5.841952 4.543876 6.444925 5.431195 2.371458 6.124489 4.529600 7.639254 7.797879 8.482416 1.809172 1.804164 0.000000 3.482895 8.269581 0.995113 2.387470 3.977652 4.704707 3.267454 4.510695 6.006051 6.938667 5.690340 6.799071 1.966324 3.953022 8.774857 3.578864 4.889248 3.475512 4.066161 6.452524 5.949349 7.741356 4.987696 4.172679 3.475923 8.366209 9.834908 8.782015 0.000000 C11H14O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,5,12,11,7,9,6,10,8,13,3,4,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s9;s8;s10s11;s3s4s7;s1;s2;s5;s5;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9698457 0.3656422 0.2975148 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= 7021 NPrTT= 35868 LenC2= 6463 LenP2D= 21661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.90D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.264494112946 -727.260403834743 0.004090278203 -727.425150860588 -0.164747025844 -726.889878474812 0.535272385775 -727.489808348525 -0.599929873713 -727.536805699359 -0.046997350834 -727.537896363807 -0.001090664447 -727.537950654206 -0.000054290399 -727.537958354972 -0.000007700766 -727.537961224009 -0.000002869037 -727.537858107398 0.000103116611 -727.537858388741 -0.000000281343 -727.537858305937 0.000000082804 -727.537858492191 -0.000000186254 -727.537858507454 -0.000000015263 -727.537858508104 -0.000000000651 -727.537858508159 -0.000000000055 -727.537858508155 0.000000000004 -727.537858508 18 7.241053208448e+02 -3.699005077999e+03 1.248480199657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782520. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 2.93D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.21D+02 2.51D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 4.91D-01 5.78D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 1.52D-04 1.23D-03. 56 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 2.62D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 1.79D-12 9.01D-08. 1 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 5.29D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.892 -14.843 134.951 11.552 12.369 89.826 296.422 -20.067 244.599 41.829 41.269 168.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1475.100S 2017-05-30T23:49:03.000+02:00 -18.79984 -18.78800 -18.78601 -18.75640 -10.02873 -9.95604 -9.95532 -9.94862 -9.94787 -9.91354 -9.91312 -9.90783 -9.90530 -9.90406 -9.90082 -1.00497 -0.96292 -0.96103 -0.92499 -0.77703 -0.72751 -0.68591 -0.67651 -0.64933 -0.61902 -0.59779 -0.55159 -0.53474 -0.51701 -0.47764 -0.45986 -0.44855 -0.42951 -0.41324 -0.40785 -0.40574 -0.40157 -0.39537 -0.38989 -0.38328 -0.36697 -0.35940 -0.34856 -0.34306 -0.32818 -0.32227 -0.31938 -0.30866 -0.29493 -0.28299 -0.27071 -0.26514 -0.23964 -0.22420 -0.21894 -0.17077 -0.04566 -0.03463 -0.01226 0.03528 0.04711 0.05301 0.09004 0.09338 0.09735 0.10320 0.11450 0.11851 0.13620 0.14085 0.15286 0.15908 0.16614 0.16888 0.17117 0.17483 0.17566 0.18411 0.18836 0.19675 0.20418 0.21362 0.22250 0.23181 0.23460 0.25401 0.26931 0.27663 0.29013 0.29348 0.29848 0.30184 0.31138 0.32148 0.33564 0.34670 0.35366 0.36715 0.36955 0.38409 0.38769 0.39215 0.39881 0.40149 0.41770 0.43174 0.43456 0.43558 0.46019 0.46669 0.47895 0.50269 0.51656 0.52839 0.53425 0.54386 0.56778 0.59935 0.61686 0.63265 0.64679 0.65657 0.68848 0.71770 0.72565 0.73923 0.77072 0.78439 0.80224 0.80840 0.81356 0.84326 0.86318 0.88919 0.90404 0.91328 0.92955 0.95306 0.96709 0.97598 1.00125 1.02361 1.04890 1.05507 1.05828 1.06528 1.08278 1.09380 1.11982 1.13849 1.14577 1.15809 1.20329 1.23101 1.25182 1.28531 1.35710 1.42622 1.47288 1.65734 1.68437 1.77199 1.83329 22.29142 22.40785 22.51542 22.51614 22.54191 22.59167 22.62078 22.66349 22.67542 22.72762 22.79995 41.47020 41.54201 41.55925 41.58370 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 O O O O 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 -0.287940 -0.270265 -0.417755 -0.243683 -0.554215 0.404903 -0.450347 0.184277 -0.545726 0.329820 -0.325421 -0.374741 0.220201 -0.538596 -0.536385 0.260099 0.212235 0.230101 0.237240 0.243630 0.239552 0.248208 0.219260 0.230427 0.234733 0.218357 0.243978 0.217404 0.370650 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 O O O O C C C C C C C C C C C -0.287940 -0.270265 -0.047106 -0.243683 -0.081882 0.404903 0.016994 0.184277 -0.302096 0.329820 -0.085869 -0.126533 0.220201 0.145823 0.143354 0.00000 -1.74467766e-02 -1.15008451e-01 -6.07101484e-01 1.72891737e+02 -1.48428867e+01 1.34950680e+02 1.15523712e+01 1.23693122e+01 8.98260681e+01 -5.1335 -0.0008 -0.0004 0.0004 9.3307 13.5054 19.3178 46.7606 61.5036 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 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 19.1491 46.7581 61.4493 67.4774 102.4986 116.0420 143.9342 160.7916 184.5956 227.8552 242.5842 257.5523 302.7250 328.3396 380.9553 404.4752 426.8486 443.8684 463.8757 509.1374 522.8146 570.6471 585.9084 618.2730 669.4858 692.6004 721.0035 737.6459 782.2899 806.9851 860.7671 874.4963 928.6217 939.8536 942.0495 990.4440 1005.3056 1008.5971 1074.7077 1107.8573 1112.8496 1113.9096 1146.5293 1157.8962 1174.4694 1182.0538 1197.5368 1213.8141 1256.1062 1287.1872 1291.8795 1309.1241 1347.4789 1384.7401 1418.9663 1437.5297 1443.1629 1446.7762 1466.0708 1467.6672 1468.3874 1472.6536 1475.0074 1498.0447 1597.9989 1621.4960 1668.3463 2951.1614 2957.8642 3005.6527 3021.3983 3035.4243 3045.9552 3076.1483 3099.6358 3118.4936 3120.7385 3140.8171 3153.3096 3174.4156 3520.4539 5.8153 5.5243 3.5199 5.3546 4.2703 3.6762 4.9919 3.3856 3.3768 1.3415 1.7687 1.4101 2.9921 2.8302 4.8231 2.5779 4.3016 3.9672 3.3752 3.9042 4.0883 1.9736 2.1605 2.7271 4.8121 3.7684 4.6043 3.1687 3.6461 1.5085 1.5603 3.3516 1.3624 2.2610 2.9831 7.7903 4.3738 3.3849 1.7453 2.0262 1.2603 1.2650 1.4502 1.3834 1.4042 1.2096 1.8807 1.5900 2.7350 1.6875 1.8064 1.2657 1.6280 6.9671 2.2708 1.2156 1.3756 1.1503 1.0506 1.0627 1.1430 1.1139 1.0518 2.1863 8.0285 6.6360 8.3495 1.0335 1.0329 1.0618 1.0601 1.1036 1.1037 1.1011 1.1024 1.0994 1.0985 1.0904 1.0872 1.0966 1.0639 0.0013 0.0071 0.0078 0.0144 0.0264 0.0292 0.0609 0.0516 0.0678 0.0410 0.0613 0.0551 0.1616 0.1798 0.4124 0.2485 0.4618 0.4605 0.4279 0.5963 0.6584 0.3787 0.4370 0.6142 1.2708 1.0650 1.4102 1.0158 1.3147 0.5788 0.6811 1.5101 0.6922 1.1767 1.5598 4.5026 2.6044 2.0288 1.1877 1.4652 0.9196 0.9248 1.1232 1.0928 1.1412 0.9958 1.5891 1.3802 2.5425 1.6474 1.7763 1.2780 1.7416 7.8711 2.6939 1.4800 1.6880 1.4186 1.3304 1.3487 1.4520 1.4234 1.3483 2.8908 12.0792 10.2799 13.6925 5.3032 5.3243 5.6518 5.7020 5.9911 6.0333 6.1389 6.2405 6.2995 6.3034 6.3374 6.3695 6.5104 7.7689 0.4978 3.5061 6.4884 0.4117 0.1062 0.9210 1.7468 7.0772 5.1964 0.2242 1.0173 0.6350 0.0821 1.1631 0.2892 3.9474 2.6122 6.2485 2.2910 3.8614 43.1396 54.2985 67.9317 20.3729 38.7322 30.4481 4.4991 1.8132 1.5327 49.2509 19.8426 11.3079 0.4084 60.9671 28.1155 14.7241 158.3209 12.6665 118.4978 12.7203 0.1978 0.3041 3.2254 0.8214 14.7447 12.4575 262.8850 69.3120 1.8937 14.1556 38.3954 3.2156 17.2103 26.9405 34.7092 3.7366 5.1479 19.9041 14.2939 15.9840 40.9826 119.7639 1.5995 133.8826 1.8667 11.8355 203.0192 75.7388 62.2952 25.2564 26.3712 53.7352 43.1585 5.9050 14.5676 26.4845 27.5725 12.0784 7.3612 8.2591 18.4214 8 8 8 8 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 -0.02 0.07 -0.09 -0.08 -0.04 0.10 0.00 -0.01 0.22 0.32 -0.12 0.05 -0.04 0.07 -0.12 -0.04 0.04 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