Gaussian 09 GINC-KIMIK2108 CBGUSER 000030873 EM64L-G09RevD.01 1-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 104.063 0 1 AuxInfo=1/0/N:6,7,8,5,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3/rA:20OOCC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10577.inp" -scrdir="/scratch/" chk=000030873.chk nprocshared=8 mem=21GB #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 000030873 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 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 3 7 3 8 4 9 5 10 6 11 12 13 14 15 16 17 18 19 20 1.4314 1.4219 1.4341 1.4218 1.5024 1.0975 1.341 1.0877 1.4927 1.0867 1.0947 1.0943 1.0942 1.094 1.0947 1.0938 1.0943 1.0939 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 5 4 4 6 5 5 5 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 2 4 9 4 9 9 5 10 10 6 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 112.7807 112.28 110.8953 108.4935 109.7583 106.6445 109.0038 112.0185 123.7063 116.9688 119.3242 123.8333 119.5661 116.6003 112.2981 109.8893 109.9002 108.1563 108.1639 108.3282 107.7973 111.1992 111.3652 108.1257 107.4903 110.691 110.6343 110.8242 108.205 110.252 108.5258 108.3154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 8 8 8 3 3 3 1 1 2 2 9 9 3 3 10 10 4 4 4 11 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 3 3 3 7 7 7 3 3 3 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 2 4 9 15 16 17 1 4 9 18 19 20 5 10 5 10 5 10 6 11 6 11 12 13 14 12 13 14 176.812 60.0054 -62.6913 167.7285 49.3716 -74.5922 62.0598 179.9972 -58.8836 57.4575 -65.1548 176.2242 -122.323 57.9682 118.1705 -61.5383 -1.0065 179.2846 179.9164 0.1365 -0.3812 179.8389 0.062 -120.3704 120.5116 179.8479 59.4154 -59.7025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 120 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= 2628 NPrTT= 13084 LenC2= 2547 LenP2D= 9110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.60D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00668 0.00951 0.01129 0.01261 0.01384 0.01661 0.01816 0.02858 0.06925 0.07231 0.07301 0.08007 0.09731 0.09992 0.10156 0.10592 0.10698 0.15275 0.15815 0.15986 0.15997 0.16000 0.16000 0.16006 0.16059 0.16159 0.16293 0.16526 0.19489 0.19698 0.21866 0.22456 0.24791 0.25433 0.32240 0.33309 0.33893 0.34051 0.34256 0.34317 0.34327 0.34346 0.34364 0.34374 0.34415 0.34814 0.35160 0.35873 0.37965 0.39826 0.41753 0.42215 0.57982 RFO step: Lambda=-2.82653156D-08. 1 2 3 0.00136519 0.00000154 0.00000000 0.00000148 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.81518 2.76433 2.70957 2.78029 2.84229 2.11848 2.56572 2.07361 2.85473 2.08321 2.08558 2.09295 2.09276 2.08129 2.10161 2.09556 2.09908 2.08556 2.07999 1.96815 1.98379 1.86666 1.94014 1.87594 1.88519 1.94469 1.94999 2.15413 2.00455 2.12383 2.18402 2.07120 2.02787 1.94592 1.94082 1.93592 1.88868 1.88741 1.86200 1.85030 1.94693 1.94939 1.90828 1.90928 1.89879 1.93564 1.93358 1.84263 1.91126 1.91272 1.92719 -2.85429 1.37485 -0.76412 3.09248 1.01678 -1.11244 1.10196 -3.09147 -0.94343 0.99407 -1.13216 3.06445 -1.90529 1.19720 2.33512 -0.84557 0.19031 -2.99038 3.10748 -0.04880 0.00758 3.13449 -0.01396 -2.12348 2.09057 -3.14119 1.03247 -1.03666 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 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 0.00003 -0.00018 -0.00004 -0.00022 -0.00007 0.00009 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00009 0.00004 0.00004 0.00002 -0.00001 -0.00006 0.00010 -0.00009 0.00014 -0.00010 -0.00009 0.00013 0.00000 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00003 0.00006 0.00002 0.00013 -0.00001 0.00002 -0.00020 0.00006 0.00011 -0.00002 -0.00011 -0.00004 0.00000 -0.00031 -0.00023 -0.00026 0.00025 0.00022 0.00038 0.00022 0.00030 0.00032 0.00090 0.00093 0.00088 0.00052 0.00058 0.00059 0.00065 0.00050 0.00055 0.00014 0.00014 0.00008 0.00008 0.00034 0.00034 0.00039 0.00035 0.00035 0.00039 0.00012 0.00008 0.00006 0.00007 0.00004 -0.00003 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00004 0.00005 0.00007 0.00005 -0.00005 -0.00001 0.00000 -0.00006 -0.00009 0.00003 0.00006 0.00004 -0.00005 0.00001 0.00000 0.00005 -0.00008 0.00000 0.00003 -0.00001 0.00000 0.00008 -0.00016 0.00002 0.00008 -0.00001 -0.00009 -0.00012 0.00009 0.00006 0.00004 0.00003 -0.00036 -0.00042 -0.00035 0.00000 -0.00007 0.00001 0.00034 0.00044 0.00036 0.00122 0.00130 0.00127 0.00041 0.00040 0.00031 0.00030 0.00035 0.00034 -0.00026 -0.00016 -0.00025 -0.00015 0.00062 0.00058 0.00060 0.00052 0.00048 0.00051 0.00016 -0.00010 0.00002 -0.00015 -0.00003 0.00005 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00003 0.00001 0.00000 0.00010 0.00005 0.00005 0.00003 0.00001 -0.00002 0.00016 -0.00002 0.00020 -0.00014 -0.00010 0.00013 -0.00005 -0.00010 -0.00001 0.00011 0.00002 -0.00004 0.00003 -0.00002 0.00004 -0.00006 0.00002 0.00007 -0.00004 0.00005 0.00010 -0.00004 0.00001 0.00010 -0.00022 -0.00003 -0.00001 0.00007 -0.00006 0.00000 0.00003 -0.00068 -0.00065 -0.00061 0.00025 0.00015 0.00038 0.00057 0.00073 0.00068 0.00213 0.00223 0.00215 0.00093 0.00098 0.00090 0.00095 0.00084 0.00089 -0.00012 -0.00002 -0.00017 -0.00007 0.00096 0.00092 0.00099 0.00087 0.00083 0.00090 2.81534 2.76424 2.70959 2.78014 2.84227 2.11854 2.56571 2.07363 2.85469 2.08323 2.08558 2.09298 2.09277 2.08129 2.10171 2.09561 2.09913 2.08559 2.07999 1.96813 1.98395 1.86664 1.94034 1.87579 1.88509 1.94481 1.94993 2.15403 2.00454 2.12394 2.18404 2.07116 2.02790 1.94590 1.94086 1.93586 1.88870 1.88747 1.86196 1.85035 1.94703 1.94935 1.90828 1.90938 1.89858 1.93561 1.93357 1.84269 1.91120 1.91272 1.92722 -2.85496 1.37420 -0.76473 3.09273 1.01693 -1.11206 1.10253 -3.09074 -0.94275 0.99620 -1.12993 3.06661 -1.90436 1.19819 2.33602 -0.84462 0.19115 -2.98949 3.10736 -0.04882 0.00742 3.13442 -0.01300 -2.12256 2.09157 -3.14032 1.03330 -1.03576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.006286 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.422015e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 3 7 3 8 4 9 5 10 6 11 12 13 14 15 16 17 18 19 20 1.4897 1.4628 1.4338 1.4713 1.5041 1.1211 1.3577 1.0973 1.5107 1.1024 1.1036 1.1075 1.1074 1.1014 1.1121 1.1089 1.1108 1.1036 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 5 4 4 6 5 5 5 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 2 4 9 4 9 9 5 10 10 6 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 112.7665 113.6627 106.9518 111.162 107.4833 108.0137 111.4223 111.726 123.4224 114.8521 121.6865 125.1352 118.6712 116.1886 111.493 111.2009 110.9201 108.2135 108.1404 106.6849 106.0143 111.5507 111.6916 109.3362 109.3938 108.7929 110.9038 110.786 105.5747 109.5069 109.5905 110.4199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 3 8 8 8 3 3 3 1 1 2 2 9 9 3 3 10 10 4 4 4 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 3 3 3 7 7 7 3 3 3 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 2 4 9 15 16 17 1 4 9 18 19 20 5 10 5 10 5 10 6 11 6 11 12 13 14 12 13 -163.5385 78.7729 -43.781 177.1862 58.2574 -63.7382 63.1377 -177.1282 -54.0543 56.9562 -64.8678 175.5802 -109.1649 68.5948 133.7928 -48.4475 10.904 -171.3364 178.0455 -2.7961 0.4345 179.593 -0.7998 -121.6666 119.781 -179.9769 59.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:6,7,8,5,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3/rA:20OOCC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.359990 0.000000 1.431367 1.434059 0.000000 2.381226 2.355408 1.502391 0.000000 3.464067 3.411877 2.508297 1.341006 0.000000 4.722118 4.671018 3.903087 2.501111 1.492717 0.000000 1.421898 3.638405 2.376285 2.815193 3.509968 4.612605 0.000000 2.835288 1.421804 2.371522 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0.52333 0.25226 0.05324 -0.28607 -0.04856 0.00066 -0.08725 0.06248 0.01819 -0.02596 -0.01189 0.04636 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13228 0.85947 0.93999 0.88033 1.20621 0.95401 1.29405 0.40210 0.12434 0.44211 1.13235 0.85937 0.94637 0.89067 1.00661 1.14288 1.28710 0.17441 0.36329 0.44174 1.17451 0.81400 0.76477 0.52725 0.85902 0.72114 0.93013 0.07045 0.02755 0.17329 1.17440 0.81400 0.75990 0.44805 0.90483 0.77552 0.93153 0.01407 0.23617 0.12742 1.17445 0.81415 0.76095 0.45468 0.91581 0.74343 0.93201 0.01283 0.24716 0.11679 1.17418 0.81435 0.72882 0.69557 0.89250 0.92668 0.92678 0.15131 0.20963 0.21511 1.17428 0.81438 0.74928 0.64914 0.91168 0.80871 0.94785 0.17257 0.10531 0.18321 1.17428 0.81432 0.74975 0.64806 0.74957 0.98383 0.93721 0.07504 0.21870 0.17213 0.52429 0.29744 0.51673 0.21283 0.52209 0.25182 0.51375 0.25763 0.51218 0.26498 0.51130 0.25835 0.51763 0.24976 0.51920 0.28494 0.51784 0.25583 0.52050 0.28818 0.51604 0.24285 0.51802 0.25166 -1.1999 1.2315 1.8245 2.5070 -44.3636 -49.3927 -48.4538 -1.6051 2.2876 -0.2994 3.0398 -1.9893 -1.0504 -1.6051 2.2876 -0.2994 9.3891 10.7913 -2.5549 4.5607 -13.3134 1.1210 -1.5344 -1.8164 0.2450 -0.0090 -1089.5477 -443.4243 -103.6802 -19.0136 -14.7214 8.6321 -2.6405 -3.6962 0.0247 -256.4473 -208.8177 -100.7023 -1.4739 -3.9843 1.1702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:6,7,8,5,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3/rA:20OOCC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.349637 0.000000 1.489730 1.433842 0.000000 2.469683 2.377391 1.504077 0.000000 3.468489 3.542163 2.520969 1.357722 0.000000 4.771603 4.820549 3.941904 2.546818 1.510656 0.000000 1.462822 3.656353 2.458812 3.131104 3.647630 4.872287 0.000000 2.855940 1.471269 2.431849 3.729537 4.807219 6.183253 4.067142 0.000000 2.116489 2.118217 1.121053 2.183421 2.676450 4.186033 2.569954 2.679050 0.000000 2.859555 2.617483 2.203093 1.097308 2.147704 2.819696 3.720820 4.045522 3.129162 0.000000 3.686553 3.864848 2.730860 2.120112 1.102386 2.228732 3.601171 4.907116 2.414236 3.111273 0.000000 4.928217 4.888411 4.199482 2.697728 2.172972 1.103643 5.220031 6.330066 4.698019 2.514193 3.135615 0.000000 5.168643 5.631114 4.570055 3.279142 2.172293 1.107541 4.966596 6.934011 4.727320 3.598943 2.597374 1.791305 0.000000 5.605388 5.309629 4.575840 3.265939 2.168693 1.107443 5.755735 6.644839 4.676095 3.583082 2.594464 1.790398 1.776900 0.000000 2.059563 4.388604 3.376822 4.069510 4.663177 5.792066 1.101369 4.615040 3.580509 4.482686 4.675651 6.041237 5.807580 6.735565 0.000000 2.138181 3.917982 2.730140 3.596967 3.906232 5.231591 1.112122 4.104028 2.360661 4.395802 3.542485 5.764559 5.313462 5.979010 1.805811 0.000000 2.137451 4.120133 2.773915 2.884957 3.095178 4.101944 1.108924 4.826396 2.930613 3.462652 3.121841 4.475093 4.030841 5.048126 1.803840 1.805855 0.000000 3.265886 2.136513 2.698874 4.062838 4.903736 6.350708 4.184296 1.110785 2.461786 4.620883 4.756331 6.676571 7.055145 6.716458 4.817973 3.921801 4.961885 0.000000 2.559509 2.129575 2.753929 4.124783 5.269099 6.654443 3.722403 1.103630 3.093702 4.370802 5.389689 6.760150 7.298505 7.254103 4.023361 3.853928 4.625041 1.808465 0.000000 3.834567 2.060517 3.333424 4.434836 5.542829 6.822185 5.124534 1.100681 3.649010 4.580066 5.725157 6.870730 7.666845 7.199295 5.633288 5.203821 5.849288 1.806992 1.810287 0.000000 2.8251897 1.1493154 0.8737434 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= 103 103 103 103 103 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 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 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= 2628 NPrTT= 13084 LenC2= 2540 LenP2D= 9042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.96D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.549222908825 -385.604595388004 -0.055372479179 -385.712091430550 -0.107496042546 -385.717003004604 -0.004911574054 -385.719350090463 -0.002347085859 -385.719488305990 -0.000138215526 -385.719501705497 -0.000013399507 -385.719502670426 -0.000000964929 -385.719594384171 -0.000091713745 -385.719594479591 -0.000000095420 -385.719594474952 0.000000004639 -385.719594486800 -0.000000011848 -385.719594487202 -0.000000000401 -385.719594487216 -0.000000000015 -385.719594487218 -0.000000000002 -385.719594487 15 3.843852283999e+02 -1.683728339052e+03 5.224529734463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15911019. IVT= 52494 IEndB= 52494 NGot= 2818572288 MDV= 2803611265 LenX= 2803611265 LenY= 2803600008 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72076158e-01 4.84509194e-01 7.17823829e-01 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 1 1 1 1 1 1 1 1 1 1 1 1 0.032277120 -0.000118945 -0.013110368 -0.017252875 0.001543774 -0.012149760 -0.022026873 -0.018613483 -0.012875759 0.003641389 -0.006953069 0.003072155 -0.004522061 0.000272019 -0.000487658 -0.001344610 0.000270057 0.000411441 -0.000783788 0.017863340 0.000142969 0.021262794 -0.002350029 0.000696522 -0.001326922 0.002518972 0.014988281 0.004488402 0.000193447 -0.007046401 0.001023462 -0.000453080 0.009849116 0.000793893 0.000003313 -0.005728982 -0.007965061 0.004194050 0.002647092 -0.006101954 -0.005960755 0.002330087 0.005595494 0.003499588 -0.001410273 -0.005925535 0.001118010 0.009943319 -0.010245674 0.000255500 -0.000509478 0.003191488 0.001916106 0.011634986 0.005183068 0.006767172 -0.000012826 0.000038244 -0.005965989 -0.002384462 0.032277120 0.008832024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.729615854575 -385.729624113085 -0.000008258509 -385.729623985377 0.000000127708 -385.729624169261 -0.000000183885 -385.729624170581 -0.000000001319 -385.729624171912 -0.000000001332 -385.729624171966 -0.000000000054 -385.729624171970 -0.000000000004 -385.729624172 8 3.838277578309e+02 -1.668536390203e+03 5.152706224122e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15909371. IVT= 52494 IEndB= 52494 NGot= 2818572288 MDV= 2803611265 LenX= 2803611265 LenY= 2803600008 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= 5460 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 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 -18.763021 -18.757769 -9.992177 -9.932914 -9.928122 -9.910125 -9.896942 -9.893674 -0.958003 -0.901942 -0.724235 -0.666771 -0.616171 -0.608469 -0.541387 -0.502948 -0.442475 -0.438549 -0.429261 -0.383244 -0.379566 -0.367909 -0.366121 -0.364317 -0.356728 -0.327167 -0.309606 -0.274180 -0.264515 -0.225262 -0.213376 -0.202727 -0.027218 0.058107 0.082370 0.094808 0.099289 0.110187 0.114330 0.135280 0.145256 0.148985 0.160733 0.170482 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0.69301 0.36222 -0.43456 0.40148 -0.12436 0.34920 -0.01025 0.16625 1.21324 -1.46492 -0.41782 0.33393 0.20343 -1.39398 0.06623 -0.00024 0.49085 0.00034 -0.21923 -0.06068 0.00608 -0.10179 0.03156 0.01932 -0.02153 -0.01001 0.03817 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13244 0.85933 0.94927 0.90484 1.23486 0.93426 1.22764 0.44850 0.15164 0.42630 1.13240 0.85934 0.94790 0.90468 0.97794 1.16616 1.26952 0.18019 0.38454 0.44162 1.17459 0.81399 0.76396 0.54552 0.84843 0.71236 0.91486 0.05767 0.02209 0.17382 1.17444 0.81408 0.76187 0.44752 0.89736 0.77345 0.92409 0.00660 0.23414 0.12417 1.17449 0.81418 0.75958 0.47737 0.90739 0.74669 0.91377 0.00725 0.25824 0.10737 1.17422 0.81437 0.72640 0.71173 0.88191 0.91820 0.92315 0.15318 0.20823 0.22192 1.17436 0.81437 0.74741 0.66479 0.93680 0.79159 0.90397 0.19356 0.11159 0.17216 1.17437 0.81432 0.74896 0.66661 0.72943 0.97764 0.92225 0.08185 0.21579 0.17266 0.51454 0.31930 0.51141 0.22870 0.51530 0.27370 0.50991 0.25984 0.50688 0.27087 0.50637 0.26661 0.51342 0.25291 0.51228 0.29405 0.51190 0.26653 0.51295 0.29472 0.51049 0.24527 0.51431 0.25524 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 H H H H H H H H H H H H -0.269073 -0.264283 -0.027301 -0.157736 -0.166325 -0.733300 -0.510594 -0.503878 0.166159 0.259893 0.210998 0.230254 0.222253 0.227014 0.233669 0.193663 0.221570 0.192331 0.244236 0.230448 0.00000 -3.62131669e-01 4.66722722e-01 8.70241852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9204 1.1863 2.2119 2.6734 -42.7901 -49.5593 -49.2065 -0.8561 2.7172 1.0351 4.3952 -2.3740 -2.0212 -0.8561 2.7172 1.0351 12.2192 13.9937 2.0484 6.3944 -11.1677 3.5563 -0.2901 -2.4358 1.9120 -0.8928 -1135.0840 -447.4827 -110.5278 -34.5946 -18.5699 -6.8182 -15.4517 -7.0282 -9.0208 -267.3018 -222.2459 -101.7655 -4.8503 -5.2490 -1.6582 0 -385.7296242 4.346E-9 1.191E-5 3.2677107,-1.7650024,-1.5027083,-0.6364685,2.0201564,0.7695945 C01 [X(C6H12O2)] -0.3621317 0.4667227 0.8702419 @ 0.000026170 0.000012759 -0.000023642 -0.000012180 -0.000020447 0.000003639 -0.000023508 0.000004889 0.000004153 -0.000012460 -0.000006001 -0.000001035 -0.000011985 -0.000013742 -0.000007983 0.000019643 0.000009656 -0.000002489 -0.000002588 0.000038142 -0.000010940 0.000035251 -0.000010762 -0.000002027 -0.000002112 0.000009787 0.000003376 0.000005588 -0.000010332 -0.000001601 0.000008028 -0.000004094 0.000009176 0.000002152 -0.000007894 0.000003630 -0.000006092 0.000000507 -0.000001814 0.000002094 0.000000251 0.000015443 0.000006317 -0.000004427 -0.000006728 -0.000009109 0.000003088 0.000011715 -0.000007987 -0.000016175 0.000001121 -0.000007123 -0.000001738 0.000007771 -0.000011097 0.000014081 0.000003060 0.000000997 0.000002453 -0.000004824 104.063 AuxInfo=1/0/N:6,7,8,5,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3/rA:20OOCC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000030873 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:6,7,8,5,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3/rA:20OOCC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10138.inp" -scrdir="/scratch/" chk=000030873-Freq.chk nprocshared=8 mem=21GB #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 000030873 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 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000060 0.000023 0.022620 0.006287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.345264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 383.7083891494 104 240 104 32 32 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 0 104.063 AuxInfo=1/0/N:6,7,8,5,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3/rA:20OOCC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.349637 0.000000 1.489730 1.433841 0.000000 2.469684 2.377391 1.504078 0.000000 3.468489 3.542162 2.520969 1.357721 0.000000 4.771603 4.820548 3.941904 2.546817 1.510656 0.000000 1.462822 3.656353 2.458812 3.131105 3.647631 4.872288 0.000000 2.855940 1.471269 2.431849 3.729537 4.807218 6.183252 4.067142 0.000000 2.116489 2.118217 1.121053 2.183421 2.676450 4.186033 2.569954 2.679050 0.000000 2.859556 2.617482 2.203094 1.097309 2.147704 2.819696 3.720821 4.045522 3.129162 0.000000 3.686554 3.864848 2.730860 2.120112 1.102386 2.228731 3.601172 4.907117 2.414236 3.111274 0.000000 4.928217 4.888410 4.199482 2.697728 2.172972 1.103643 5.220031 6.330066 4.698019 2.514193 3.135615 0.000000 5.168642 5.631113 4.570055 3.279141 2.172293 1.107540 4.966597 6.934010 4.727319 3.598943 2.597374 1.791304 0.000000 5.605388 5.309629 4.575841 3.265939 2.168693 1.107443 5.755735 6.644839 4.676095 3.583082 2.594463 1.790398 1.776900 0.000000 2.059562 4.388603 3.376821 4.069510 4.663177 5.792066 1.101369 4.615041 3.580509 4.482686 4.675652 6.041237 5.807579 6.735565 0.000000 2.138181 3.917982 2.730139 3.596968 3.906232 5.231591 1.112122 4.104029 2.360660 4.395802 3.542485 5.764558 5.313461 5.979009 1.805812 0.000000 2.137451 4.120132 2.773915 2.884957 3.095178 4.101943 1.108924 4.826396 2.930613 3.462652 3.121841 4.475093 4.030840 5.048125 1.803840 1.805855 0.000000 3.265887 2.136513 2.698874 4.062838 4.903736 6.350708 4.184296 1.110785 2.461787 4.620883 4.756331 6.676571 7.055145 6.716458 4.817974 3.921801 4.961885 0.000000 2.559509 2.129576 2.753928 4.124784 5.269098 6.654442 3.722403 1.103631 3.093702 4.370802 5.389689 6.760150 7.298505 7.254103 4.023361 3.853929 4.625041 1.808466 0.000000 3.834568 2.060518 3.333424 4.434836 5.542829 6.822185 5.124534 1.100681 3.649011 4.580065 5.725157 6.870730 7.666845 7.199295 5.633289 5.203821 5.849289 1.806992 1.810288 0.000000 C6H12O2 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 0 104.063 AuxInfo=1/0/N:6,7,8,5,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3/rA:20OOCC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.8251893 1.1493155 0.8737434 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= 2628 NPrTT= 13084 LenC2= 2540 LenP2D= 9042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.96D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.570480080633 -385.618291354478 -0.047811273845 -385.719001226153 -0.100709871675 -385.726221528460 -0.007220302307 -385.729325797436 -0.003104268976 -385.729619729268 -0.000293931833 -385.729634453714 -0.000014724446 -385.729635948611 -0.000001494896 -385.729626299814 0.000009648797 -385.729626300008 -0.000000000194 -385.729626366682 -0.000000066674 -385.729626376069 -0.000000009387 -385.729626377804 -0.000000001736 -385.729626377982 -0.000000000178 -385.729626377990 -0.000000000008 -385.729626378 15 3.838277084032e+02 -1.668536254183e+03 5.152705302524e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15909547. IVT= 52670 IEndB= 52670 NGot= 2818572288 MDV= 2803611089 LenX= 2803611089 LenY= 2803599832 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= 5460 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= 2818571980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15906254. 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= 5460 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= 3.66D-15 1.59D-09 XBig12= 1.17D+02 6.90D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 2.63D+01 1.40D+00. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 5.15D-02 3.73D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 7.31D-06 4.60D-04. 24 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 2.60D-10 1.62D-06. 3 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 7.60D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 267 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.469 -0.863 67.889 -4.887 1.558 60.048 145.366 -2.574 100.673 -21.572 5.391 104.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT277.600S Mon May 1 14:02:49 2017 -18.76302 -18.75777 -9.99218 -9.93292 -9.92812 -9.91013 -9.89695 -9.89367 -0.95800 -0.90194 -0.72424 -0.66677 -0.61617 -0.60847 -0.54139 -0.50295 -0.44248 -0.43855 -0.42926 -0.38325 -0.37957 -0.36791 -0.36612 -0.36432 -0.35673 -0.32717 -0.30961 -0.27418 -0.26452 -0.22526 -0.21338 -0.20273 -0.02722 0.05810 0.08236 0.09481 0.09928 0.11018 0.11433 0.13527 0.14525 0.14898 0.16073 0.17048 0.17774 0.17888 0.18531 0.19563 0.20665 0.22444 0.22768 0.25081 0.25725 0.26465 0.27019 0.28503 0.29498 0.31608 0.32930 0.33110 0.34047 0.37224 0.40067 0.42789 0.43650 0.45385 0.46364 0.49408 0.56981 0.59042 0.67015 0.72180 0.73582 0.80425 0.84153 0.86316 0.88421 0.90628 0.92662 0.95473 0.98193 1.02006 1.03784 1.05461 1.06459 1.07262 1.09363 1.10118 1.10932 1.17132 1.20105 1.25266 1.34009 1.35480 1.64755 1.77651 22.37641 22.50221 22.52997 22.56903 22.61245 22.71343 41.51343 41.55956 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 H H H H H H H H H H H H -0.269058 -0.264244 -0.027334 -0.157684 -0.166396 -0.733309 -0.510627 -0.503931 0.166129 0.259934 0.211020 0.230254 0.222259 0.227015 0.233678 0.193668 0.221579 0.192342 0.244250 0.230456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.269058 -0.264244 0.138795 0.102250 0.044624 -0.053781 0.138298 0.163117 0.00000 -3.29694821e-01 5.33909333e-01 8.44108569e-01 9.74690995e+01 -8.63371340e-01 6.78886110e+01 -4.88721393e+00 1.55761237e+00 6.00484835e+01 -13.7070 -8.1293 0.0006 0.0008 0.0010 6.7360 67.6520 87.9196 105.4064 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 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 67.6363 87.8792 105.4032 135.4788 156.6602 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1.0009 3.0797 1.6009 0.9248 0.9636 1.3210 1.1987 1.5717 1.1882 1.2438 1.1444 1.5494 1.4138 1.3804 1.3709 1.3107 1.3126 1.3186 1.3476 1.3562 1.3590 10.4517 5.1987 5.2349 5.3267 5.3837 5.8659 5.9822 6.0274 6.0433 6.1880 6.2301 6.3255 6.3015 0.9651 5.8673 6.9786 1.4578 1.4026 4.2871 3.0806 8.2179 3.2528 1.1861 3.2147 7.0033 2.3274 8.4565 35.2929 73.5475 18.5776 23.8931 79.7620 127.5151 0.6167 94.6934 34.0464 1.8443 2.7585 39.0469 18.2986 3.6909 1.4616 5.5788 15.9341 37.8153 10.6606 5.5544 4.5533 12.4934 6.4279 14.9704 24.3173 10.4334 14.4064 19.9900 74.3385 71.9513 79.6268 31.6029 63.7923 25.5069 46.8045 7.7834 42.0055 29.3570 25.6783 11.5352 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.04 0.06 0.07 -0.03 0.00 0.03 -0.08 0.04 0.03 -0.11 0.06 0.02 0.10 -0.01 0.02 0.18 -0.04 -0.21 -0.08 0.00 0.10 0.04 -0.08 0.05 -0.10 0.05 0.05 -0.26 0.10 0.00 0.25 -0.05 0.03 -0.03 0.02 0.13 0.29 -0.26 -0.12 0.37 0.09 -0.23 -0.03 0.05 -0.34 -0.05 0.02 -0.21 -0.18 -0.13 0.16 0.07 -0.09 0.03 0.06 -0.13 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