Gaussian 09 GINC-KIMIK2077 CBGUSER 000223813 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1C3C3CCC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11182.inp" -scrdir="/scratch/" chk=000223813.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 9 10 4 5 9 6 10 7 13 14 8 15 16 8 17 18 11 12 12 19 20 1.2106 1.2106 1.3452 1.4998 1.5025 1.4998 1.5025 1.4987 1.1161 1.1161 1.4987 1.1161 1.1161 1.3358 1.0896 1.0896 1.4988 1.4988 1.3325 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 8 6 6 7 1 1 3 2 2 4 9 9 12 10 10 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 9 9 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 8 17 17 7 18 18 3 11 11 4 12 12 12 19 19 11 20 20 123.0424 121.6091 115.3485 123.0435 121.6074 115.3491 113.6734 109.2248 109.2192 109.8629 109.8566 104.608 113.6731 109.223 109.2211 109.859 109.8609 104.6078 123.2838 114.7233 121.993 123.2837 114.7233 121.993 122.5399 121.0501 116.41 122.5394 121.0491 116.4115 121.9814 114.7586 123.26 121.9806 114.7587 123.2607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 3 3 13 13 14 14 4 4 15 15 16 16 5 5 17 17 1 1 3 3 2 2 4 4 9 9 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 6 10 6 10 7 13 14 7 13 14 1 11 1 11 8 15 16 8 15 16 2 12 2 12 8 17 8 17 8 17 7 18 7 18 7 18 6 18 6 18 12 19 12 19 11 20 11 20 10 20 10 20 0.0308 -179.9589 -179.9565 0.0537 -0.0755 -123.1538 122.9906 179.9126 56.8343 -57.0213 179.9098 -0.0669 -0.0785 179.9449 0.0312 -123.0406 123.104 -179.9785 56.9497 -56.9057 179.9501 -0.0307 -0.0404 179.9788 0.0608 -179.9418 122.789 -57.2136 -122.6555 57.3419 -0.0462 179.9531 122.6766 -57.3241 -122.7679 57.2313 -0.0013 179.9995 -179.9985 0.0023 -179.9153 0.0725 0.0617 -179.9504 -179.9557 0.0353 0.0254 -179.9835 -0.0436 179.9662 179.9697 -0.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3739 LenP2D= 13585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.63D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00757 0.00757 0.00758 0.00776 0.01121 0.01195 0.01327 0.01527 0.01648 0.01775 0.01820 0.01908 0.02250 0.03982 0.04770 0.06659 0.06752 0.10233 0.10256 0.11146 0.11352 0.15641 0.16000 0.16000 0.16010 0.19907 0.21977 0.22437 0.22634 0.24535 0.24996 0.25000 0.25000 0.30294 0.30844 0.31064 0.31491 0.31890 0.31964 0.31965 0.31966 0.32008 0.32333 0.32456 0.33153 0.34394 0.34403 0.34855 0.34913 0.50327 0.56705 0.59378 0.75232 0.99663 RFO step: Lambda=-1.41139527D-06. 1 2 3 0.00080510 0.00000127 0.00000000 0.00000163 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.40873 2.40873 2.60246 2.86213 2.82983 2.86213 2.82983 2.85916 2.09776 2.09781 2.85916 2.09780 2.09778 2.56377 2.07399 2.07399 2.81339 2.81339 2.57843 2.07047 2.07047 2.14916 2.10120 2.03283 2.14915 2.10120 2.03283 1.97609 1.90251 1.90245 1.93381 1.93368 1.80747 1.97609 1.90250 1.90246 1.93373 1.93377 1.80747 2.15794 2.03565 2.08960 2.15794 2.03565 2.08960 2.11058 2.10022 2.07238 2.11058 2.10022 2.07238 2.10960 2.02806 2.14552 2.10960 2.02806 2.14552 -0.00003 3.14135 3.14131 -0.00050 -0.00069 -2.16161 2.16001 3.14115 0.98023 -0.98133 3.14104 0.00050 -0.00079 -3.14133 0.00070 -2.16009 2.16152 -3.14068 0.98171 -0.97986 3.14085 0.00056 -0.00094 -3.14124 0.00074 -3.14089 2.14441 -0.99722 -2.14276 0.99880 -0.00066 3.14091 2.14293 -0.99868 -2.14424 0.99734 -0.00006 3.14155 3.14157 -0.00001 -3.14114 0.00071 -0.00060 3.14126 -3.14096 0.00091 -0.00065 3.14121 0.00068 -3.14121 -3.14119 0.00011 -0.00009 -0.00009 -0.00021 -0.00009 -0.00015 -0.00009 -0.00015 -0.00006 0.00002 0.00002 -0.00006 0.00002 0.00002 -0.00048 -0.00007 -0.00007 -0.00006 -0.00006 -0.00036 -0.00004 -0.00004 -0.00009 -0.00007 0.00015 -0.00009 -0.00007 0.00015 0.00013 -0.00002 -0.00001 -0.00007 -0.00006 0.00003 0.00013 -0.00002 -0.00001 -0.00007 -0.00006 0.00003 -0.00004 -0.00010 0.00014 -0.00004 -0.00010 0.00014 0.00003 -0.00014 0.00012 0.00003 -0.00014 0.00012 -0.00005 -0.00001 0.00007 -0.00005 -0.00001 0.00007 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00024 0.00024 0.00003 -0.00010 -0.00025 -0.00010 -0.00025 -0.00015 0.00003 0.00003 -0.00015 0.00003 0.00003 -0.00003 -0.00004 -0.00004 -0.00026 -0.00026 0.00004 -0.00006 -0.00006 0.00002 -0.00009 0.00007 0.00002 -0.00009 0.00007 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00008 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00017 -0.00009 0.00008 0.00000 -0.00009 0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00004 0.00002 0.00006 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00016 -0.00016 -0.00031 -0.00019 -0.00028 -0.00019 -0.00028 -0.00008 0.00005 0.00003 -0.00008 0.00004 0.00004 -0.00080 -0.00016 -0.00016 -0.00002 -0.00002 -0.00059 -0.00009 -0.00009 -0.00035 -0.00019 0.00055 -0.00035 -0.00019 0.00055 0.00063 0.00002 0.00014 -0.00049 -0.00038 0.00004 0.00063 0.00002 0.00014 -0.00047 -0.00040 0.00004 -0.00028 -0.00063 0.00091 -0.00028 -0.00063 0.00091 0.00014 -0.00052 0.00039 0.00014 -0.00052 0.00039 -0.00019 -0.00018 0.00038 -0.00019 -0.00018 0.00038 0.00013 0.00081 0.00080 0.00148 -0.00002 0.00015 0.00003 -0.00066 -0.00049 -0.00062 0.00307 -0.00132 0.00369 -0.00070 -0.00012 0.00003 -0.00009 -0.00078 -0.00063 -0.00075 0.00377 -0.00180 0.00441 -0.00116 -0.00009 -0.00002 0.00002 0.00010 -0.00044 -0.00037 0.00001 0.00008 0.00014 0.00021 -0.00033 -0.00026 0.00010 0.00003 0.00002 -0.00005 -0.00281 -0.00360 0.00155 0.00076 -0.00350 -0.00432 0.00203 0.00121 -0.00193 -0.00106 -0.00109 -0.00021 0.00007 0.00007 -0.00028 -0.00029 -0.00052 -0.00029 -0.00052 -0.00023 0.00007 0.00006 -0.00023 0.00007 0.00006 -0.00082 -0.00020 -0.00020 -0.00028 -0.00028 -0.00056 -0.00014 -0.00014 -0.00033 -0.00028 0.00061 -0.00033 -0.00028 0.00061 0.00056 0.00001 0.00013 -0.00048 -0.00038 0.00012 0.00056 0.00001 0.00013 -0.00047 -0.00039 0.00012 -0.00023 -0.00063 0.00086 -0.00023 -0.00063 0.00086 0.00006 -0.00062 0.00056 0.00006 -0.00063 0.00056 -0.00028 -0.00010 0.00038 -0.00028 -0.00010 0.00038 0.00013 0.00080 0.00078 0.00146 -0.00001 0.00021 -0.00001 -0.00065 -0.00043 -0.00064 0.00305 -0.00130 0.00366 -0.00068 -0.00012 0.00008 -0.00014 -0.00078 -0.00057 -0.00079 0.00374 -0.00178 0.00437 -0.00114 -0.00010 -0.00002 -0.00004 0.00004 -0.00039 -0.00032 0.00001 0.00008 0.00008 0.00015 -0.00027 -0.00020 0.00010 0.00003 0.00002 -0.00005 -0.00279 -0.00357 0.00153 0.00075 -0.00347 -0.00428 0.00201 0.00120 -0.00191 -0.00104 -0.00108 -0.00021 2.40880 2.40880 2.60218 2.86184 2.82931 2.86184 2.82931 2.85893 2.09783 2.09787 2.85893 2.09786 2.09784 2.56295 2.07379 2.07379 2.81311 2.81311 2.57787 2.07033 2.07033 2.14882 2.10092 2.03344 2.14882 2.10092 2.03344 1.97665 1.90252 1.90258 1.93333 1.93330 1.80760 1.97665 1.90251 1.90260 1.93326 1.93337 1.80760 2.15771 2.03502 2.09046 2.15771 2.03502 2.09046 2.11065 2.09959 2.07294 2.11064 2.09959 2.07294 2.10932 2.02796 2.14590 2.10932 2.02796 2.14590 0.00010 -3.14103 -3.14109 0.00096 -0.00071 -2.16140 2.16000 3.14050 0.97981 -0.98198 -3.13910 -0.00079 0.00287 3.14117 0.00058 -2.16001 2.16139 -3.14146 0.98114 -0.98065 -3.13859 -0.00121 0.00343 3.14081 0.00064 -3.14092 2.14438 -0.99718 -2.14315 0.99848 -0.00065 3.14100 2.14301 -0.99853 -2.14451 0.99713 0.00003 3.14157 3.14159 -0.00006 3.13926 -0.00285 0.00093 -3.14118 3.13876 -0.00337 0.00136 -3.14077 -0.00123 3.14094 3.14091 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000478 0.000085 0.004195 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.758266e-06 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 9 10 4 5 9 6 10 7 13 14 8 15 16 8 17 18 11 12 12 19 20 1.2746 1.2746 1.3772 1.5146 1.4975 1.5146 1.4975 1.513 1.1101 1.1101 1.513 1.1101 1.1101 1.3567 1.0975 1.0975 1.4888 1.4888 1.3644 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 4 4 5 3 3 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 8 6 6 7 1 1 3 2 2 4 9 9 12 10 10 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 9 9 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 8 17 17 7 18 18 3 11 11 4 12 12 12 19 19 11 20 20 123.1375 120.39 116.4725 123.1375 120.39 116.4725 113.2218 109.0059 109.0023 110.7991 110.7919 103.5606 113.2218 109.005 109.0032 110.7944 110.7966 103.5606 123.6407 116.6342 119.7251 123.6407 116.6342 119.7251 120.9275 120.3336 118.7388 120.9276 120.3336 118.7388 120.8711 116.1995 122.9293 120.8712 116.1995 122.9293 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 3 3 13 13 14 14 4 4 15 15 16 16 5 5 17 17 1 1 3 3 2 2 4 4 9 9 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 6 10 6 10 7 13 14 7 13 14 1 11 1 11 8 15 16 8 15 16 2 12 2 12 8 17 8 17 8 17 7 18 7 18 7 18 6 18 6 18 12 19 12 19 11 20 11 20 10 20 10 -0.0015 -180.014 -180.0161 -0.0286 -0.0396 -123.8508 123.7596 179.9745 56.1632 -56.2263 -180.0317 0.0288 -0.0453 180.0152 0.0403 -123.7642 123.8462 -179.9477 56.2478 -56.1418 -180.0423 0.0321 -0.0539 180.0205 0.0424 -179.9599 122.8659 -57.1364 -122.7709 57.2268 -0.0379 179.9611 122.7808 -57.2201 -122.856 57.1431 -0.0037 179.9973 179.9987 -0.0003 180.026 0.041 -0.0342 -180.0192 180.0365 0.0522 -0.0374 -180.0217 0.039 180.0222 180.0229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1C3C3CCC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 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2.586622 2.445067 0.000000 2.618866 4.556845 3.538615 4.005162 4.763440 5.517403 6.046862 6.327066 2.203916 3.499834 1.095646 2.165059 4.908158 4.908808 5.945963 5.945879 6.970385 7.405065 0.000000 4.556845 2.618866 4.005162 3.538614 5.517403 4.763440 6.327065 6.046862 3.499834 2.203916 2.165058 1.095646 5.945948 5.945894 4.908749 4.908218 7.405065 6.970385 2.555642 0.000000 1.2487230 1.0229163 0.5661616 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3731 LenP2D= 13537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.354483169880 -535.423825940526 -0.069342770646 -535.505742519999 -0.081916579473 -535.093326698099 0.412415821900 -535.528926280027 -0.435599581928 -535.566489338441 -0.037563058414 -535.567446855508 -0.000957517067 -535.567469827220 -0.000022971712 -535.567471550084 -0.000001722864 -535.567520348569 -0.000048798485 -535.567520610971 -0.000000262402 -535.567520467403 0.000000143569 -535.567520629891 -0.000000162488 -535.567520633326 -0.000000003435 -535.567520633888 -0.000000000562 -535.567520633920 -0.000000000032 -535.567520633914 0.000000000006 -535.567520634 17 5.336599317575e+02 -2.540945564893e+03 8.258158150887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08882606e-01 -6.82111224e-06 -9.48952776e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000207969 -0.085336367 0.000060344 -0.000207391 0.085330000 -0.000019412 0.002566685 -0.026181685 -0.000009983 0.002576543 0.026176198 0.000008708 -0.001423406 -0.011121747 0.000022447 -0.001425637 0.011121971 -0.000019202 -0.002914406 -0.017036495 -0.000011876 -0.002914060 0.017037566 0.000015704 0.002814336 0.086501605 -0.000072018 0.002813423 -0.086485245 0.000036188 0.001413459 -0.031538576 -0.000014810 0.001407870 0.031533601 0.000007796 0.000885286 0.000327712 -0.003981767 0.000885069 0.000296902 0.003961869 0.000885111 -0.000312580 0.003973353 0.000884967 -0.000313046 -0.003970380 -0.006491334 0.000411557 0.000004209 -0.006491279 -0.000411558 0.000004341 0.002470764 -0.000541486 0.000018811 0.002471968 0.000541675 -0.000014320 0.086501605 0.023780802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.580667244347 -535.580625647161 0.000041597186 -535.580694630568 -0.000068983406 -535.580739820217 -0.000045189649 -535.580740328830 -0.000000508613 -535.580740368465 -0.000000039635 -535.580740369012 -0.000000000547 -535.580740369056 -0.000000000044 -535.580740369087 -0.000000000031 -535.580740369092 -0.000000000005 -535.580740369 10 5.329565974293e+02 -2.525493034260e+03 8.185295991046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -18.781872 -18.781869 -10.010887 -10.010861 -9.949865 -9.949439 -9.947887 -9.947397 -9.919667 -9.919658 -9.913018 -9.912496 -0.971295 -0.969359 -0.802091 -0.760690 -0.702678 -0.702239 -0.637447 -0.602127 -0.571422 -0.540752 -0.477539 -0.475984 -0.447402 -0.430654 -0.424798 -0.403075 -0.390117 -0.383518 -0.379733 -0.378293 -0.371914 -0.367644 -0.356812 -0.325396 -0.305683 -0.276902 -0.260296 -0.230836 -0.223833 -0.220396 -0.166522 -0.062343 -0.043447 -0.022371 0.064821 0.084292 0.096665 0.108806 0.116436 0.125708 0.136976 0.137380 0.149780 0.165377 0.165658 0.176264 0.183853 0.196337 0.204101 0.230847 0.237907 0.257592 0.265624 0.274820 0.279110 0.289485 0.298149 0.314991 0.316200 0.317232 0.325768 0.333938 0.356803 0.370741 0.371326 0.376561 0.384977 0.398716 0.406332 0.411636 0.428302 0.438196 0.456885 0.465603 0.471628 0.479723 0.510768 0.548801 0.550608 0.553301 0.557297 0.608438 0.619218 0.675266 0.711115 0.720568 0.741162 0.764688 0.767778 0.804045 0.811632 0.867520 0.868821 0.913163 0.915279 0.937431 0.945745 0.957915 0.991999 1.045431 1.094010 1.101297 1.104083 1.111702 1.146475 1.213364 1.242012 1.292825 1.359732 1.506285 1.621658 1.715556 22.259013 22.446404 22.510249 22.539966 22.579945 22.604776 22.647032 22.675715 22.712811 22.764499 41.507880 41.544275 29.116736 29.117279 15.953621 15.956498 15.952788 15.953723 15.952616 15.955119 15.955604 15.956654 15.955428 15.957859 2.597502 2.636695 1.574824 1.529297 1.536416 1.650894 1.831299 1.486257 1.461039 1.578117 1.481962 1.342697 1.572513 1.209172 0.973659 1.705749 1.097310 1.383819 2.040338 1.232823 1.942417 1.399501 1.546578 1.549180 1.483419 1.648010 1.315415 2.406644 2.329106 1.151723 1.983815 1.439424 2.036437 1.385725 1.953196 1.312408 1.405768 1.066235 1.266037 1.295337 1.532477 1.693081 1.135717 1.386444 1.341816 1.345180 1.253034 1.537121 1.633687 1.554373 1.189281 1.476539 1.238798 1.631404 1.742639 2.518518 1.357558 2.245619 1.317970 1.299885 2.137004 2.089552 1.802351 1.686440 1.343031 1.427047 2.434686 1.558995 1.846431 2.041202 1.768230 1.432424 2.751708 1.323170 2.561136 2.391315 2.210205 1.943953 2.937935 2.821414 1.518230 2.193501 2.855821 2.582576 1.942568 2.443168 2.596161 2.718499 2.569368 2.332060 2.010306 2.643868 2.946437 2.875549 2.865783 2.789907 2.977963 2.947202 3.028077 2.516413 2.916116 2.640729 2.589595 3.077042 2.517997 3.177596 2.756963 2.757038 2.780123 2.896148 5.153575 5.215122 57.416836 57.401533 57.394044 57.414845 57.394757 57.415734 57.383890 57.396393 57.390609 57.394076 105.845252 105.840347 5.329565974293D+02 PT517.900S Sun Dec 3 04:00:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.143837 -0.143846 0.148856 0.148874 -0.513387 -0.513386 -0.211522 -0.211522 0.021066 0.021071 -0.276619 -0.276627 0.243995 0.243928 0.243972 0.243953 0.226161 0.226161 0.261352 0.261356 0.00000 -9.94944 -9.94789 -9.94740 -9.91967 -9.91966 -9.91302 -9.91250 -0.97129 -0.96936 -0.80209 -0.76069 -0.70268 -0.70224 -0.63745 -0.60213 -0.57142 -0.54075 -0.47754 -0.47598 -0.44740 -0.43065 -0.42480 -0.40307 -0.39012 -0.38352 -0.37973 -0.37829 -0.37191 -0.36764 -0.35681 -0.32540 -0.30568 -0.27690 -0.26030 -0.23084 -0.22383 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13258 0.85908 0.98140 0.86925 1.36726 1.05849 0.92007 0.44200 0.21288 0.34453 1.13258 0.85908 0.98140 0.86925 1.36726 1.05849 0.92007 0.44200 0.21288 0.34453 1.17443 0.81372 0.75464 0.47319 0.89907 0.92747 0.73907 -0.03660 -0.12453 0.21648 1.17443 0.81372 0.75464 0.47319 0.89907 0.92747 0.73907 -0.03660 -0.12453 0.21648 1.17420 0.81421 0.72381 0.67035 0.85790 0.91236 0.93470 0.06981 0.15034 0.20875 1.17420 0.81421 0.72381 0.67035 0.85790 0.91236 0.93470 0.06980 0.15034 0.20875 1.17444 0.81418 0.75068 0.50893 0.90261 0.92269 0.76015 0.09936 0.01999 0.25281 1.17444 0.81418 0.75068 0.50893 0.90261 0.92270 0.76015 0.09935 0.02000 0.25281 1.17458 0.81377 0.79054 0.37844 0.93761 0.85963 0.68846 0.06091 0.07708 0.18264 1.17458 0.81377 0.79054 0.37844 0.93761 0.85963 0.68846 0.06091 0.07708 0.18264 1.17446 0.81397 0.76277 0.55300 0.92570 0.94183 0.72202 0.13451 0.02446 0.22338 1.17446 0.81397 0.76277 0.55300 0.92570 0.94183 0.72202 0.13451 0.02446 0.22338 0.50416 0.24579 0.50415 0.24584 0.50415 0.24581 0.50416 0.24582 0.51490 0.26449 0.51490 0.26449 0.50816 0.22605 0.50816 0.22605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.187544 -0.187544 0.163081 0.163080 -0.516416 -0.516416 -0.205825 -0.205826 0.036348 0.036348 -0.276111 -0.276111 0.250054 0.250006 0.250037 0.250023 0.220613 0.220613 0.265794 0.265794 0.00000 -3.16193168e-01 -1.01864561e-06 -1.44926587e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8037 0.0000 -0.0004 0.8037 -58.6456 -83.4691 -69.5938 -0.0001 0.0006 -0.0007 11.9239 -12.8996 0.9757 -0.0001 0.0006 -0.0007 23.7969 -0.0018 0.0128 -27.7763 -0.0009 0.0184 5.8758 -0.0006 0.0134 -0.0067 -1229.6912 -1219.1194 -84.4358 0.0004 -0.0268 -0.0010 -0.1845 0.0352 -0.1247 -389.7544 -270.1722 -172.4553 -0.0334 0.0107 0.0004 0 -535.5807404 5.444E-9 1.298E-4 8.8651416,-9.5905226,0.725381,-0.0000849,0.0004723,-0.0005548 C01 [X(C10H8O2)] -0.3161932 -0.000001 -0.0001449 @ 0.000069429 0.000086191 -0.000046713 0.000069390 -0.000086402 0.000056891 0.000063553 -0.000122334 -0.000050362 0.000063136 0.000122452 0.000058312 0.000058141 0.000230760 -0.000017557 0.000058240 -0.000230686 0.000012137 -0.000097292 0.000465732 0.000001014 -0.000097313 -0.000465806 0.000000454 -0.000139521 0.000205828 0.000155807 -0.000139444 -0.000205855 -0.000180454 0.000055143 0.000247391 -0.000059153 0.000055470 -0.000247237 0.000067648 -0.000033413 0.000006779 0.000034384 -0.000037358 0.000004220 -0.000026876 -0.000032503 -0.000006165 -0.000031849 -0.000038236 -0.000004846 0.000029380 0.000118109 -0.000068231 -0.000000897 0.000118102 0.000068250 -0.000000515 -0.000056775 -0.000008943 -0.000010269 -0.000056858 0.000008903 0.000008617 152.1058 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1C3C3CCC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000223813 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1C3C3CCC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11323.inp" -scrdir="/scratch/" chk=000223813-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 000223813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000465 0.000130 0.002409 0.001000 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.648869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.4261082986 136 320 136 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1C3C3CCC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.441440 0.000000 2.414373 3.650060 0.000000 3.650060 2.414373 1.377161 0.000000 2.839883 4.956720 1.514573 2.543802 0.000000 4.956721 2.839884 2.543802 1.514574 3.033046 0.000000 4.341900 5.121956 2.527884 2.873774 1.513005 2.530628 0.000000 5.121956 4.341901 2.873774 2.527885 2.530629 1.513005 1.356688 0.000000 1.274644 4.166869 1.497483 2.495109 2.560943 3.915457 3.895998 4.370664 0.000000 4.166869 1.274644 2.495109 1.497482 3.915457 2.560944 4.370663 3.895998 2.892264 0.000000 2.399577 3.630775 2.569597 2.912369 3.927470 4.423060 5.097454 5.275905 1.488784 2.482503 0.000000 3.630775 2.399577 2.912369 2.569597 4.423059 3.927471 5.275904 5.097454 2.482503 1.488784 1.364447 0.000000 2.748626 5.615953 2.149725 3.269714 1.110087 3.821025 2.171239 3.270146 2.793141 4.532980 4.204095 4.867060 0.000000 2.749974 5.615241 2.149698 3.269203 1.110113 3.820086 2.171168 3.269584 2.793555 4.532735 4.204506 4.867049 1.744288 0.000000 5.615412 2.749695 3.269253 2.149728 3.820158 1.110106 3.269659 2.171194 4.532656 2.793753 4.867094 4.204490 4.738988 4.405139 0.000000 5.615784 2.748906 3.269665 2.149697 3.820954 1.110095 3.270071 2.171213 4.533061 2.792945 4.867017 4.204112 4.407338 4.738877 1.744288 0.000000 5.013721 6.200167 3.521670 3.971072 2.232157 3.521153 1.097510 2.126433 4.777922 5.468118 6.074622 6.343279 2.586619 2.587042 4.178992 4.179294 0.000000 6.200168 5.013721 3.971072 3.521671 3.521154 2.232156 2.126434 1.097510 5.468119 4.777922 6.343279 6.074622 4.179376 4.178911 2.587039 2.586622 2.445066 0.000000 2.618866 4.556844 3.538615 4.005162 4.763440 5.517404 6.046863 6.327066 2.203916 3.499834 1.095646 2.165058 4.908158 4.908808 5.945964 5.945879 6.970386 7.405065 0.000000 4.556844 2.618865 4.005162 3.538614 5.517403 4.763440 6.327065 6.046863 3.499834 2.203915 2.165059 1.095645 5.945948 5.945893 4.908748 4.908218 7.405064 6.970385 2.555642 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1C3C3CCC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.2487232 1.0229163 0.5661616 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= 3916 NPrTT= 20376 LenC2= 3731 LenP2D= 13537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.374304051322 -535.434644104839 -0.060340053518 -535.509181525125 -0.074537420286 -535.126023314137 0.383158210988 -535.549326231569 -0.423302917432 -535.580571077924 -0.031244846355 -535.580688609380 -0.000117531456 -535.580693487253 -0.000004877872 -535.580740015277 -0.000046528024 -535.580740096572 -0.000000081295 -535.580740204978 -0.000000108406 -535.580740330099 -0.000000125121 -535.580740359746 -0.000000029647 -535.580740369019 -0.000000009274 -535.580740369185 -0.000000000166 -535.580740369193 -0.000000000008 -535.580740369 16 5.329566017628e+02 -2.525493056617e+03 8.185296061864e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 1.01D+03 2.25D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 5.36D+02 6.77D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 2.41D+00 1.95D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 1.39D-03 5.64D-03. 45 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 3.83D-07 1.04D-04. 11 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 6.32D-11 9.16D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.68D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.352 0.000 155.068 0.000 0.002 50.673 154.349 0.000 546.552 0.002 0.043 80.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681.900S Sun Dec 3 04:03:11 2017 -18.78187 -18.78187 -10.01089 -10.01086 -9.94986 -9.94944 -9.94789 -9.94740 -9.91967 -9.91966 -9.91302 -9.91250 -0.97129 -0.96936 -0.80209 -0.76069 -0.70268 -0.70224 -0.63745 -0.60213 -0.57142 -0.54075 -0.47754 -0.47598 -0.44740 -0.43065 -0.42480 -0.40307 -0.39012 -0.38352 -0.37973 -0.37829 -0.37191 -0.36764 -0.35681 -0.32540 -0.30568 -0.27690 -0.26030 -0.23084 -0.22383 -0.22040 -0.16652 -0.06234 -0.04345 -0.02237 0.06482 0.08429 0.09667 0.10881 0.11644 0.12571 0.13698 0.13738 0.14978 0.16538 0.16566 0.17626 0.18385 0.19634 0.20410 0.23085 0.23791 0.25759 0.26562 0.27482 0.27911 0.28948 0.29815 0.31499 0.31620 0.31723 0.32577 0.33394 0.35680 0.37074 0.37133 0.37656 0.38498 0.39872 0.40633 0.41164 0.42830 0.43820 0.45689 0.46560 0.47163 0.47972 0.51077 0.54880 0.55061 0.55330 0.55730 0.60844 0.61922 0.67527 0.71112 0.72057 0.74116 0.76469 0.76778 0.80405 0.81163 0.86752 0.86882 0.91316 0.91528 0.93743 0.94575 0.95792 0.99200 1.04543 1.09401 1.10130 1.10408 1.11170 1.14648 1.21336 1.24201 1.29282 1.35973 1.50629 1.62166 1.71556 22.25901 22.44640 22.51025 22.53997 22.57994 22.60478 22.64703 22.67571 22.71281 22.76450 41.50788 41.54428 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 O O C C C C C C C C C C H H H H H H H H -0.187544 -0.187544 0.163080 0.163080 -0.516416 -0.516416 -0.205825 -0.205826 0.036348 0.036348 -0.276111 -0.276111 0.250054 0.250006 0.250037 0.250023 0.220613 0.220613 0.265794 0.265794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.187544 -0.187544 0.163080 0.163080 -0.016355 -0.016356 0.014788 0.014788 0.036348 0.036348 -0.010317 -0.010317 0.00000 3.16192190e-01 -2.67632506e-07 1.55468903e-04 1.09352449e+02 8.70163934e-06 1.55068221e+02 2.50150901e-04 2.30150782e-03 5.06733631e+01 -12.4238 -9.9616 0.0004 0.0005 0.0008 10.4643 62.7641 89.0163 100.8127 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 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