Gaussian 09 GINC-KIMIK2035 CBGUSER 000242457 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:11,10,8,9,5,12,7,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24OOOC3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s4;s6s7;s7s8;s7;s1s3;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17091.inp" -scrdir="/scratch/" chk=000242457.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 10 11 11 11 12 12 5 12 6 23 12 24 5 6 8 13 14 9 9 10 11 10 15 16 17 18 19 20 21 22 1.4596 1.4253 1.3595 1.021 1.4163 0.9771 1.4958 1.4104 1.4057 1.1064 1.1044 1.4097 1.3929 1.4125 1.4934 1.3897 1.0907 1.0876 1.0861 1.0983 1.0993 1.1001 1.098 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 12 5 5 6 1 1 1 4 4 13 2 2 4 9 9 10 4 4 10 6 6 7 7 7 8 7 7 7 18 18 19 1 1 1 3 3 21 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 23 24 6 8 8 4 13 14 13 14 14 4 9 9 10 11 11 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 3 21 22 21 22 22 116.4577 112.635 112.9401 123.0287 119.2823 117.6718 107.0639 105.858 109.9812 112.5052 111.2827 109.9528 123.9484 114.4039 121.6404 119.7032 120.7212 119.574 121.3165 119.3236 119.3587 119.359 118.6143 122.0248 120.2788 119.6482 120.0726 112.8065 111.4342 110.9994 107.0804 107.0152 107.2089 107.5424 112.8591 103.796 112.1625 104.3954 115.2898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 23 23 24 24 24 6 6 6 8 8 8 5 5 8 8 5 5 6 6 2 2 4 4 10 10 11 11 9 9 11 11 9 9 9 10 10 10 4 4 15 15 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 5 5 5 12 12 12 6 6 12 12 12 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 4 13 14 3 21 22 4 9 1 21 22 1 13 14 1 13 14 2 9 2 9 10 15 10 15 7 16 7 16 6 16 6 16 8 17 8 17 18 19 20 18 19 20 7 17 7 17 -151.6117 88.1612 -30.5735 88.1668 -36.0704 -161.584 -11.2515 169.7201 -73.5502 51.1079 176.6131 36.4373 152.3228 -83.7732 -145.107 -29.2214 94.6826 -2.5286 176.432 178.9923 -2.0471 -176.7294 2.8717 1.8087 -178.5902 -179.8944 -0.3798 1.0524 -179.433 0.2341 -179.2633 179.7884 0.291 -0.4637 179.3116 179.9768 -0.2479 4.9246 125.4138 -115.1704 -175.5205 -55.0313 64.3845 -0.5912 179.6344 179.8078 0.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4349 LenP2D= 15110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.41D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00407 0.00840 0.00895 0.00920 0.01540 0.01625 0.02001 0.02031 0.02052 0.02070 0.02117 0.02129 0.02138 0.04949 0.07180 0.07267 0.07470 0.07775 0.07870 0.09937 0.11479 0.12565 0.14263 0.14450 0.15918 0.15993 0.16000 0.16001 0.16004 0.16014 0.16582 0.20622 0.22482 0.23369 0.23543 0.24165 0.24847 0.25157 0.27089 0.27941 0.32221 0.32828 0.32952 0.33208 0.33388 0.33700 0.33792 0.33900 0.33930 0.34754 0.35026 0.35289 0.35687 0.38751 0.38988 0.41421 0.42522 0.43258 0.45100 0.46124 0.46911 0.49454 0.52099 0.55043 0.74943 RFO step: Lambda=-4.83599477D-08. 1 2 3 0.00128246 0.00000138 0.00000000 0.00000114 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.82305 2.75960 2.63906 1.90342 2.73553 1.87060 2.85498 2.69370 2.67234 2.09546 2.10084 2.67237 2.67044 2.68687 2.87152 2.66477 2.07423 2.06915 2.07139 2.08464 2.08999 2.09131 2.10185 2.07461 1.99763 1.88988 1.93974 2.09864 2.11692 2.06571 1.89723 1.90582 1.88282 1.93786 1.93318 1.90590 2.12211 2.05923 2.10179 2.07214 2.10786 2.10306 2.11573 2.08002 2.08736 2.11000 2.06023 2.11292 2.10050 2.08966 2.09302 1.94706 1.94161 1.93995 1.88336 1.87985 1.86868 1.99460 1.89545 1.82568 1.94683 1.84838 1.94976 3.06078 0.94423 -1.12517 1.24624 -0.93951 -3.02363 -0.30645 2.84604 -1.45675 0.70162 2.82641 0.77331 2.87009 -1.29242 -2.43589 -0.33910 1.78157 -0.08751 3.04292 3.11973 -0.03303 -3.04477 0.08366 0.03045 -3.12430 -3.13887 -0.00613 0.01349 -3.13695 0.00933 -3.12314 3.13396 0.00149 -0.01211 3.12742 -3.13679 0.00274 0.10127 2.20532 -1.99719 -3.05759 -0.95353 1.12714 -0.00810 3.13557 -3.13648 0.00719 -0.00002 0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 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 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00022 0.00012 0.00015 -0.00021 -0.00004 -0.00009 -0.00008 -0.00001 -0.00003 0.00002 -0.00004 0.00003 -0.00005 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 0.00001 0.00005 0.00002 0.00016 0.00002 -0.00003 -0.00001 -0.00008 0.00003 0.00006 0.00011 -0.00008 -0.00003 -0.00001 -0.00005 0.00006 0.00003 -0.00007 0.00004 -0.00001 0.00004 -0.00003 -0.00006 0.00009 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00025 -0.00007 -0.00007 0.00015 0.00008 0.00015 -0.00022 -0.00032 -0.00033 0.00169 0.00173 0.00162 0.00012 0.00008 -0.00082 -0.00099 -0.00066 0.00044 0.00048 0.00046 0.00008 0.00013 0.00011 -0.00050 -0.00045 -0.00015 -0.00011 0.00033 0.00038 -0.00002 0.00003 0.00017 0.00013 0.00012 0.00009 -0.00002 0.00002 0.00002 0.00005 -0.00010 -0.00003 -0.00013 -0.00006 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00012 0.00005 0.00008 0.00000 -0.00007 0.00002 -0.00004 -0.00011 -0.00002 -0.00002 0.00007 0.00005 0.00003 0.00002 0.00000 0.00004 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00006 0.00013 -0.00001 0.00004 -0.00002 0.00006 0.00005 -0.00001 -0.00011 0.00011 -0.00010 0.00006 -0.00006 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00002 -0.00007 0.00004 -0.00025 0.00011 0.00018 -0.00004 0.00099 0.00105 0.00115 0.00022 0.00009 0.00025 -0.00018 -0.00008 -0.00145 -0.00136 -0.00123 0.00002 0.00006 -0.00007 0.00012 0.00016 0.00004 0.00012 0.00002 0.00001 -0.00009 0.00002 -0.00019 0.00012 -0.00008 -0.00004 -0.00001 0.00006 0.00009 -0.00005 -0.00008 0.00001 -0.00002 0.00009 0.00005 0.00002 -0.00001 0.00017 0.00018 0.00019 0.00024 0.00025 0.00025 -0.00012 -0.00009 0.00008 0.00011 -0.00011 0.00023 0.00008 0.00004 -0.00023 -0.00006 -0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00009 0.00008 0.00029 0.00001 0.00001 -0.00003 -0.00002 0.00008 0.00004 -0.00001 0.00003 -0.00012 0.00005 -0.00011 0.00006 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00006 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00032 -0.00003 -0.00031 0.00025 0.00027 0.00012 0.00076 0.00073 0.00081 0.00190 0.00182 0.00187 -0.00006 -0.00001 -0.00227 -0.00235 -0.00189 0.00045 0.00054 0.00040 0.00020 0.00029 0.00015 -0.00038 -0.00043 -0.00014 -0.00019 0.00035 0.00019 0.00011 -0.00006 0.00013 0.00012 0.00018 0.00017 -0.00007 -0.00007 0.00003 0.00003 -0.00001 0.00003 -0.00012 -0.00007 0.00022 0.00021 0.00023 0.00032 0.00032 0.00034 0.00000 -0.00005 0.00016 0.00012 2.82295 2.75983 2.63913 1.90346 2.73530 1.87054 2.85496 2.69366 2.67236 2.09545 2.10086 2.67238 2.67047 2.68685 2.87153 2.66478 2.07422 2.06912 2.07138 2.08463 2.08998 2.09131 2.10180 2.07461 1.99772 1.88996 1.94003 2.09865 2.11693 2.06568 1.89721 1.90590 1.88287 1.93786 1.93321 1.90578 2.12216 2.05912 2.10186 2.07216 2.10782 2.10308 2.11573 2.08004 2.08734 2.10994 2.06029 2.11292 2.10050 2.08967 2.09301 1.94707 1.94163 1.93997 1.88334 1.87982 1.86867 1.99428 1.89542 1.82537 1.94709 1.84865 1.94988 3.06154 0.94496 -1.12435 1.24814 -0.93769 -3.02177 -0.30651 2.84604 -1.45902 0.69927 2.82452 0.77376 2.87063 -1.29202 -2.43568 -0.33882 1.78172 -0.08789 3.04248 3.11959 -0.03323 -3.04443 0.08385 0.03056 -3.12435 -3.13874 -0.00601 0.01368 -3.13678 0.00926 -3.12321 3.13399 0.00152 -0.01212 3.12744 -3.13690 0.00267 0.10148 2.20554 -1.99696 -3.05727 -0.95321 1.12747 -0.00810 3.13552 -3.13632 0.00730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.007145 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332334e-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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 10 11 11 11 12 12 5 12 6 23 12 24 5 6 8 13 14 9 9 10 11 10 15 16 17 18 19 20 21 22 1.4939 1.4603 1.3965 1.0072 1.4476 0.9899 1.5108 1.4254 1.4141 1.1089 1.1117 1.4142 1.4131 1.4218 1.5195 1.4101 1.0976 1.0949 1.0961 1.1031 1.106 1.1067 1.1123 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 12 5 5 6 1 1 1 4 4 13 2 2 4 9 9 10 4 4 10 6 6 7 7 7 8 7 7 7 18 18 19 1 1 1 3 3 21 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 23 24 6 8 8 4 13 14 13 14 14 4 9 9 10 11 11 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 3 21 22 21 22 22 114.4558 108.2821 111.1388 120.2431 121.2904 118.3566 108.7033 109.1956 107.8779 111.0314 110.7632 109.2001 121.588 117.9851 120.4239 118.7248 120.7715 120.4965 121.2224 119.1763 119.5971 120.8939 118.0427 121.0614 120.3498 119.7287 119.9214 111.5585 111.2458 111.151 107.9084 107.7073 107.0674 114.2821 108.6011 104.604 111.5454 105.9044 111.7133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 5 23 23 24 24 24 6 6 6 8 8 8 5 5 8 8 5 5 6 6 2 2 4 4 10 10 11 11 9 9 11 11 9 9 9 10 10 10 4 4 15 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 5 5 5 12 12 12 6 6 12 12 12 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 4 13 14 3 21 22 4 9 1 21 22 1 13 14 1 13 14 2 9 2 9 10 15 10 15 7 16 7 16 6 16 6 16 8 17 8 17 18 19 20 18 19 20 7 17 7 175.3695 54.1004 -64.4674 71.4043 -53.83 -173.2415 -17.5585 163.0663 -83.4659 40.1998 161.9413 44.3073 164.4442 -74.0501 -139.5661 -19.4293 102.0765 -5.0139 174.3463 178.7473 -1.8926 -174.4527 4.7933 1.7449 -179.0091 -179.8441 -0.3512 0.7731 -179.734 0.5348 -178.9427 179.5629 0.0854 -0.6937 179.1878 -179.7246 0.157 5.8021 126.3558 -114.4306 -175.1871 -54.6334 64.5802 -0.464 179.6547 -179.7069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,12,7,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24OOOC3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s4;s6s7;s7s8;s7;s1s3;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.645489 0.000000 2.292216 3.243503 0.000000 2.376752 2.445133 4.034202 0.000000 1.459553 2.987969 3.111357 1.495793 0.000000 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0.08009 -0.05504 0.09733 0.01180 0.04034 -0.07174 -0.00953 -0.10598 -0.06531 0.04440 -0.01595 0.17083 0.02822 -0.04471 -0.02398 -0.06431 0.00927 -0.02853 0.00561 -0.01809 0.02819 -0.03004 0.00010 -0.07093 -0.08655 0.01953 0.08486 -0.03646 -0.01903 0.01868 -0.00586 -0.00488 -0.00535 -0.01015 0.01586 0.13061 0.06132 0.02144 0.01895 -0.02045 0.03894 -0.02231 0.03390 0.03623 0.03363 0.09023 -0.02087 -0.07070 0.02614 -0.02365 0.03015 -0.02401 -0.01577 -0.00085 0.02567 0.04282 0.02993 0.01331 0.01175 0.03298 0.01297 -0.09365 0.03122 -0.03380 0.05342 0.00799 0.01769 0.02008 -0.00333 -0.00734 0.00147 0.05100 -0.00308 0.01250 -0.00400 0.00928 0.01129 -0.01537 0.02544 0.03083 0.07192 -0.08269 -0.00415 -0.37244 -0.06611 -0.21316 -0.09006 -0.00738 0.02588 -0.04873 0.06608 -0.00132 -0.04425 0.28584 -0.60012 0.27846 0.30987 -0.54050 0.15028 -0.42274 0.26609 0.46557 0.02026 -0.07743 -0.36206 -0.04368 0.00853 -0.01582 0.17263 0.20182 0.08381 -0.11612 -0.22943 -0.25336 -0.19949 -0.11445 -0.03613 -0.48537 -0.21306 -0.06786 -0.00661 0.00178 -0.00423 -0.00161 0.00010 -0.00095 -0.00091 0.00241 -0.00113 -0.01729 -0.00343 -0.00660 -0.00034 0.00087 -0.00009 0.00089 -0.00074 0.00024 -0.00002 0.00005 -0.00006 0.00010 0.00014 0.00005 0.00091 0.00095 0.00347 0.00385 0.01842 -0.03444 -0.00532 -0.05075 -0.02911 0.02599 -0.00652 0.10431 0.01439 -0.03451 -0.00815 -0.06050 0.01749 -0.03806 0.01903 -0.00962 0.00642 -0.02093 -0.00358 -0.05849 -0.05710 0.02302 0.06963 -0.01770 -0.00002 0.00449 -0.00022 0.00276 0.01616 -0.09872 0.16306 1.06675 0.23174 -0.14570 -0.04127 -0.31076 0.34513 -0.32479 0.47968 0.01466 0.40360 0.86856 -0.08967 0.09610 0.05446 -0.41334 0.22524 -0.20476 -0.09019 0.04102 0.02012 0.23041 0.20444 -0.05344 0.09302 -0.22403 0.20764 -0.33616 0.02281 -0.07288 -0.01400 -0.07777 -0.12946 0.04658 0.07536 -0.03093 -0.00736 0.00457 0.03062 0.04797 -0.18270 -0.09224 -0.08945 -0.06177 -0.12639 0.06454 0.13274 -0.11702 -0.07916 -0.01861 -0.05803 -0.11628 -0.12341 -0.16723 0.25731 0.06310 -0.84782 -0.28499 0.30749 0.34121 1.31122 0.43552 -0.24374 0.65778 0.54538 0.96616 -0.12071 -0.64211 -0.18794 -0.10446 0.23289 -0.04597 0.09681 0.25151 -0.02028 0.24457 -0.13498 -0.13708 -0.00425 -0.03393 -0.03603 -0.04567 0.01358 0.09064 0.23378 0.11514 0.00195 -0.03302 0.02487 0.03074 -0.02151 -0.00873 -0.00028 0.00377 -0.00103 -0.04430 0.01793 0.00643 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85941 0.94045 0.89412 1.01331 1.27330 1.15566 0.19362 0.45132 0.36781 1.13222 0.85952 0.94094 0.89196 1.04529 1.16524 1.27009 0.23178 0.39539 0.49876 1.13230 0.85953 0.94625 0.88133 1.29655 1.08901 1.08165 0.52818 0.32975 0.27485 1.17422 0.81405 0.74382 0.37000 0.88974 0.90286 0.85513 -0.10633 -0.16145 0.20232 1.17438 0.81407 0.74468 0.66202 0.86544 0.92251 0.82042 0.09658 0.24938 0.11410 1.17442 0.81383 0.77461 0.32262 0.89442 0.84503 0.81088 0.02281 0.03295 0.16740 1.17440 0.81403 0.76143 0.35196 0.91321 0.90408 0.77208 -0.14358 -0.21936 0.15010 1.17436 0.81401 0.75195 0.53487 0.93188 0.91128 0.78433 0.08222 0.18161 0.24517 1.17430 0.81400 0.74816 0.54587 0.90546 0.92603 0.81827 0.15576 0.22016 0.25399 1.17431 0.81408 0.74610 0.53331 0.92622 0.90535 0.81427 0.14537 0.11096 0.23372 1.17416 0.81429 0.72488 0.72386 0.88834 0.93357 0.92740 0.15268 0.25618 0.22856 1.17449 0.81424 0.77302 0.54564 0.78088 0.78959 0.97253 0.07605 0.07980 0.23274 0.51546 0.24072 0.51806 0.28376 0.52018 0.25254 0.51476 0.22196 0.52067 0.24589 0.51371 0.25772 0.51106 0.26204 0.51022 0.25863 0.52025 0.27673 0.51343 0.24101 0.44838 0.15192 0.49077 0.15265 1.4655 2.7103 2.5829 4.0205 -59.1750 -73.3050 -71.2400 6.4938 5.5070 0.5787 8.7316 -5.3983 -3.3333 6.4938 5.5070 0.5787 -6.9263 4.8001 7.6775 -12.4850 19.7284 8.4109 13.3171 -8.5757 9.5659 -4.9872 -2586.4668 -522.4591 -172.1696 166.2873 0.6334 86.7395 -55.6264 4.6551 -70.5705 -553.9170 -436.5002 -115.5440 -17.8165 9.6637 7.1976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,12,7,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24OOOC3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s4;s6s7;s7s8;s7;s1s3;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.662813 0.000000 2.442666 4.317367 0.000000 2.441656 2.463258 4.461354 0.000000 1.493896 2.922216 3.097831 1.510790 0.000000 2.890834 1.396529 4.898176 1.425443 2.546316 0.000000 5.087950 3.714101 7.196208 2.861664 4.369307 2.459463 0.000000 3.672537 3.731628 5.645831 1.414142 2.549813 2.438546 2.456873 0.000000 4.269450 2.409058 6.305727 2.464410 3.844820 1.414159 1.413136 2.813628 0.000000 4.832464 4.218592 6.901538 2.460822 3.847551 2.822792 1.421830 1.410137 2.439231 0.000000 6.567717 4.958013 8.682775 4.381202 5.888451 3.853938 1.519545 3.850144 2.550133 2.554114 0.000000 1.460315 3.924257 1.447578 3.778666 2.484057 4.321824 6.522974 4.902657 5.716221 6.165622 8.014275 0.000000 2.133223 3.983682 3.444789 2.171295 1.108871 3.455848 4.896964 2.675651 4.630852 4.081361 6.391923 2.701437 0.000000 2.118332 3.133323 2.813909 2.170077 1.111717 2.961899 4.826662 3.167469 4.235325 4.382489 6.311063 2.761589 1.810065 0.000000 3.996292 4.627522 5.758219 2.172095 2.755641 3.434130 3.448325 1.097633 3.911250 2.173063 4.725817 5.001265 2.430373 3.358291 0.000000 4.906827 2.597984 6.834602 3.441947 4.701270 2.157471 2.189190 3.908105 1.094947 3.443271 2.779925 6.320331 5.576899 5.010730 5.005725 0.000000 5.781526 5.314653 7.814261 3.449420 4.722380 3.918884 2.183763 2.175319 3.434286 1.096132 2.759793 7.053889 4.768548 5.247985 2.499031 4.355968 0.000000 6.898572 4.928447 8.954367 4.897473 6.375598 4.068324 2.181247 4.636730 2.656963 3.473086 1.103142 8.354045 7.017327 6.733408 5.603414 2.427958 3.828698 0.000000 7.218719 5.681169 9.210500 4.890898 6.357459 4.528791 2.179490 4.186360 3.317788 2.842727 1.105973 8.633229 6.798006 6.663427 4.932175 3.605584 2.756458 1.786174 0.000000 6.993598 5.596318 9.243333 4.889341 6.388711 4.474338 2.178830 4.227417 3.248919 2.907317 1.106672 8.431215 6.779585 6.955731 4.998052 3.491271 2.876207 1.784455 1.779424 0.000000 2.099003 4.745086 2.124887 4.043684 2.681532 4.876457 6.840048 4.917956 6.231691 6.262277 8.342842 1.112251 2.419770 3.074988 4.776642 6.960567 7.030581 8.808665 8.910773 8.683386 0.000000 2.036226 4.186896 2.042479 4.470927 3.375781 4.785836 7.036357 5.639029 6.127305 6.812770 8.477015 1.097838 3.649899 3.740683 5.823142 6.605371 7.730729 8.733425 9.194773 8.833606 1.829166 0.000000 1.785507 1.007246 3.398898 2.494423 2.426428 1.961469 4.406513 3.886003 3.225697 4.654799 5.753791 2.947754 3.457140 2.689562 4.611035 3.552850 5.732904 5.826565 6.469740 6.320088 3.826432 3.188212 0.000000 2.851146 4.709666 0.989881 4.461641 3.022898 5.089495 7.237816 5.507682 6.476561 6.809269 8.735129 2.027032 3.210276 2.517355 5.491954 7.097854 7.653200 9.082407 9.155795 9.332766 2.315393 2.872882 3.882572 0.000000 2.5834219 0.4297360 0.3826371 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4316 LenP2D= 14856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.89D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.844634684088 -574.905947397763 -0.061312713675 -575.058348164679 -0.152400766916 -575.068960260060 -0.010612095381 -575.074147268241 -0.005187008182 -575.075026597857 -0.000879329616 -575.075036186260 -0.000009588403 -575.075039593421 -0.000003407161 -575.075163974000 -0.000124380579 -575.075164145016 -0.000000171016 -575.075164204484 -0.000000059467 -575.075164271569 -0.000000067085 -575.075164279250 -0.000000007681 -575.075164279447 -0.000000000198 -575.075164279472 -0.000000000024 -575.075164279484 -0.000000000013 -575.075164279 16 5.729575239371e+02 -2.748464396543e+03 8.984456615924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76590972e-01 1.06630394e+00 1.01617934e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003450402 0.008410587 -0.017476582 0.034035899 -0.020708426 -0.005374608 0.013016920 -0.027239885 0.002234614 -0.004723675 0.009957441 0.003027472 0.000195127 0.005579910 -0.004081926 -0.005463726 -0.000709592 0.000189252 -0.005605817 0.000498898 0.001491313 0.004020408 0.005494562 0.002436459 0.002478794 0.005551725 0.001232596 -0.006098198 0.001219901 0.000347236 -0.012046308 -0.003359417 -0.001948961 0.004082891 -0.004443955 -0.017279197 -0.004784959 0.001064191 0.006746008 0.002997497 -0.000856381 0.006466098 0.001907063 0.004178406 0.001537370 -0.000277458 -0.003666346 -0.001526588 -0.005027052 0.004359286 0.001409920 0.000931715 -0.003487758 -0.001101359 -0.002688662 0.001487213 0.003564625 -0.002778118 0.002902779 -0.002447914 0.003820086 0.007735612 0.001312539 0.004673863 0.005917286 0.008122161 -0.017088753 -0.000244691 -0.000533091 -0.002127136 0.000358655 0.011652561 0.034035899 0.008066698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.087522906382 -575.087562738957 -0.000039832575 -575.087561752115 0.000000986842 -575.087489373568 0.000072378547 -575.087489478076 -0.000000104508 -575.087489530776 -0.000000052700 -575.087489568639 -0.000000037862 -575.087489575257 -0.000000006619 -575.087489575379 -0.000000000122 -575.087489575406 -0.000000000026 -575.087489575406 0.000000000000 -575.087489575 11 5.723311676066e+02 -2.711928178965e+03 8.805681853743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.796831 -18.790633 -18.762744 -10.012724 -9.969641 -9.956845 -9.912152 -9.911638 -9.906234 -9.893005 -9.891284 -9.887633 -0.987130 -0.949316 -0.930562 -0.773732 -0.717440 -0.667593 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1.321666 1.331503 1.428819 1.580638 1.697503 1.747665 22.308612 22.422570 22.530690 22.581956 22.593641 22.641992 22.669381 22.711370 22.792721 41.438686 41.495505 41.555148 29.117763 29.118440 29.116507 15.961855 15.958306 15.956048 15.956757 15.954168 15.955102 15.955052 15.953732 15.956095 2.410612 2.539627 2.728394 1.552313 1.583169 1.592241 1.699035 1.683345 1.686228 1.431462 1.622332 1.648240 1.535951 1.345398 1.475707 1.339142 1.397369 1.334588 1.303620 0.943717 1.443396 1.473676 1.333633 1.821045 1.801841 1.851595 1.582981 1.906208 1.610317 2.316777 2.318832 1.219380 1.673590 1.532503 1.538307 1.416885 2.050000 1.536912 1.931117 1.561329 1.668881 1.222762 1.605045 1.405291 1.631572 1.249595 1.283219 1.231033 1.495537 1.532487 1.384014 0.952274 1.321763 2.127031 1.273020 1.589620 1.180792 1.531499 1.484783 1.415074 1.477892 1.565826 1.526956 1.918724 1.567691 1.493202 1.361477 2.151028 1.901898 2.337807 2.154403 1.867099 1.990691 1.701812 1.738145 1.980009 1.641776 1.749553 1.992488 1.843342 2.083423 2.389475 2.415940 2.477249 3.467607 2.554935 2.400448 2.484986 2.530999 2.237494 2.410623 2.482703 2.683276 2.811930 2.875754 2.749953 3.026798 2.871412 2.682766 2.851159 3.044102 2.936415 2.996802 2.821446 2.865849 2.747116 2.607420 2.742041 2.705485 2.784832 2.957458 2.688959 2.918683 2.643914 2.816147 2.940068 2.905079 4.731263 4.964554 5.120938 57.408062 57.390796 57.412072 57.404467 57.407224 57.392382 57.387120 57.396472 57.383047 105.852122 105.849573 105.845439 5.723311676066D+02 PT1370.200S 2018-01-17T09:30:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.281313 -0.431210 -0.419395 0.315641 -0.463567 0.141044 0.521646 -0.411680 -0.562011 -0.403694 -0.823927 -0.238974 0.243814 0.198174 0.227277 0.263280 0.233438 0.228569 0.226891 0.231143 0.203022 0.245560 0.399693 0.356579 0.00000 -9.95684 -9.91215 -9.91164 -9.90623 -9.89300 -9.89128 -9.88763 -0.98713 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22.42257 22.53069 22.58196 22.59364 22.64199 22.66938 22.71137 22.79272 41.43869 41.49550 41.55515 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 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 -18.79683 -18.79063 -18.76274 -10.01272 -9.96964 -9.95684 -9.91215 -9.91164 -9.90623 -9.89300 -9.89128 -9.88763 -0.98713 -0.94932 -0.93056 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85939 0.94259 0.90574 0.98640 1.28053 1.14325 0.20865 0.47437 0.37480 1.13228 0.85948 0.94482 0.89893 1.04464 1.14401 1.27412 0.23864 0.39692 0.50325 1.13238 0.85946 0.95067 0.89750 1.26985 1.18369 0.98246 0.50978 0.43695 0.19791 1.17427 0.81404 0.74519 0.39646 0.87917 0.89957 0.84496 -0.10789 -0.12341 0.17445 1.17441 0.81408 0.74055 0.67759 0.85804 0.93107 0.80059 0.10018 0.23266 0.11096 1.17446 0.81387 0.77187 0.35131 0.89765 0.81626 0.81247 0.00480 0.04015 0.16229 1.17445 0.81405 0.76003 0.38222 0.89987 0.89215 0.77231 -0.13107 -0.19511 0.13896 1.17440 0.81404 0.75156 0.54563 0.92175 0.89957 0.78821 0.09440 0.17379 0.24874 1.17433 0.81403 0.74758 0.55537 0.90009 0.91659 0.81697 0.15933 0.20573 0.25460 1.17435 0.81411 0.74634 0.54709 0.91328 0.89995 0.81123 0.12819 0.12656 0.22757 1.17420 0.81432 0.72376 0.73202 0.87376 0.93256 0.92395 0.15128 0.25521 0.22825 1.17456 0.81427 0.77140 0.54870 0.71870 0.90427 0.88972 0.07719 0.15355 0.15875 0.51478 0.26684 0.51175 0.26065 0.51671 0.26116 0.51196 0.23438 0.51601 0.25561 0.51139 0.26077 0.50823 0.26515 0.50750 0.26177 0.51494 0.28999 0.51689 0.23840 0.45665 0.15010 0.48747 0.15932 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.308120 -0.437100 -0.420639 0.303191 -0.440125 0.154865 0.492152 -0.412081 -0.544635 -0.388670 -0.809310 -0.211113 0.218382 0.227592 0.222130 0.253655 0.228378 0.227848 0.226621 0.230730 0.195071 0.244718 0.393246 0.353213 0.00000 4.66890564e-01 1.42880579e+00 7.74274891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1867 3.6317 1.9680 4.2977 -60.0695 -74.1287 -69.9080 8.3704 4.6029 2.5031 7.9659 -6.0933 -1.8726 8.3704 4.6029 2.5031 -27.3206 14.6457 5.8794 -8.9518 33.4469 5.2202 20.8127 -2.1623 4.7420 1.2405 -3013.9926 -475.1973 -199.3000 204.0689 -19.6552 72.9777 -57.2604 -21.4504 -73.6379 -579.9507 -458.6418 -112.7789 5.0808 -17.5110 13.3405 0 -575.0874896 5.48E-9 2.383E-5 5.9224275,-4.5302033,-1.3922242,6.2232238,3.4221638,1.861029 C01 [X(C9H12O3)] 0.4668906 1.4288058 0.7742749 @ -0.000050170 -0.000025375 0.000015442 0.000012995 0.000004532 0.000013943 -0.000085646 0.000034792 0.000004878 0.000008156 0.000016008 0.000011051 0.000002911 -0.000002919 -0.000032897 0.000009569 0.000010277 0.000013734 -0.000000445 0.000010067 -0.000000439 -0.000004641 0.000011642 -0.000025521 -0.000004509 -0.000032876 -0.000010408 -0.000007727 -0.000003553 0.000001675 0.000011318 -0.000002467 0.000005287 0.000136982 -0.000010754 0.000034492 -0.000009402 0.000002657 0.000005389 0.000007324 0.000008271 0.000003537 -0.000003761 0.000002075 -0.000005694 0.000002038 -0.000000904 0.000012039 -0.000002897 0.000000281 -0.000008999 -0.000004042 -0.000007626 0.000003432 -0.000004390 -0.000001304 -0.000002959 -0.000004181 -0.000010148 -0.000007244 -0.000021164 -0.000000807 -0.000001010 -0.000024926 0.000012237 -0.000008056 -0.000003457 -0.000013871 -0.000010768 0.000040067 -0.000000234 -0.000010903 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,12,7,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24OOOC3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s4;s6s7;s7s8;s7;s1s3;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000242457 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,10,8,9,5,12,7,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24OOOC3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s4;s6s7;s7s8;s7;s1s3;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17568.inp" -scrdir="/scratch/" chk=000242457-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 000242457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000157 0.000046 0.134939 0.035193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.035341e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.9413241873 144 336 144 45 45 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 24 24 24 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 0 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,12,7,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24OOOC3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s4;s6s7;s7s8;s7;s1s3;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.662812 0.000000 2.442666 4.317367 0.000000 2.441656 2.463258 4.461354 0.000000 1.493896 2.922216 3.097831 1.510789 0.000000 2.890834 1.396529 4.898176 1.425443 2.546315 0.000000 5.087949 3.714101 7.196208 2.861664 4.369306 2.459462 0.000000 3.672537 3.731629 5.645832 1.414142 2.549813 2.438546 2.456873 0.000000 4.269450 2.409059 6.305728 2.464409 3.844820 1.414159 1.413136 2.813628 0.000000 4.832464 4.218592 6.901539 2.460822 3.847551 2.822792 1.421830 1.410136 2.439231 0.000000 6.567717 4.958014 8.682775 4.381203 5.888451 3.853938 1.519546 3.850144 2.550133 2.554114 0.000000 1.460315 3.924257 1.447578 3.778666 2.484058 4.321825 6.522974 4.902658 5.716221 6.165623 8.014275 0.000000 2.133223 3.983683 3.444788 2.171295 1.108872 3.455848 4.896964 2.675651 4.630852 4.081361 6.391924 2.701438 0.000000 2.118332 3.133323 2.813909 2.170077 1.111717 2.961899 4.826662 3.167469 4.235326 4.382489 6.311063 2.761590 1.810065 0.000000 3.996292 4.627523 5.758219 2.172095 2.755642 3.434130 3.448324 1.097633 3.911250 2.173064 4.725817 5.001266 2.430374 3.358291 0.000000 4.906828 2.597985 6.834603 3.441947 4.701270 2.157472 2.189190 3.908105 1.094948 3.443271 2.779925 6.320331 5.576900 5.010730 5.005725 0.000000 5.781526 5.314653 7.814261 3.449421 4.722380 3.918884 2.183763 2.175319 3.434287 1.096133 2.759793 7.053890 4.768549 5.247985 2.499031 4.355968 0.000000 6.898573 4.928448 8.954367 4.897473 6.375598 4.068325 2.181248 4.636730 2.656963 3.473086 1.103142 8.354045 7.017327 6.733409 5.603414 2.427958 3.828698 0.000000 7.218719 5.681169 9.210500 4.890898 6.357459 4.528791 2.179490 4.186360 3.317788 2.842727 1.105973 8.633230 6.798007 6.663427 4.932175 3.605584 2.756458 1.786174 0.000000 6.993598 5.596318 9.243333 4.889341 6.388711 4.474338 2.178831 4.227417 3.248919 2.907317 1.106671 8.431216 6.779585 6.955731 4.998052 3.491271 2.876207 1.784455 1.779423 0.000000 2.099003 4.745086 2.124887 4.043683 2.681532 4.876457 6.840047 4.917956 6.231691 6.262276 8.342842 1.112251 2.419769 3.074988 4.776641 6.960567 7.030581 8.808665 8.910773 8.683386 0.000000 2.036226 4.186896 2.042479 4.470926 3.375781 4.785836 7.036357 5.639029 6.127305 6.812770 8.477015 1.097837 3.649898 3.740683 5.823142 6.605371 7.730729 8.733425 9.194773 8.833606 1.829166 0.000000 1.785506 1.007247 3.398897 2.494423 2.426427 1.961469 4.406513 3.886003 3.225698 4.654798 5.753791 2.947753 3.457139 2.689562 4.611035 3.552851 5.732904 5.826566 6.469741 6.320089 3.826431 3.188211 0.000000 2.851146 4.709666 0.989882 4.461641 3.022899 5.089494 7.237816 5.507682 6.476561 6.809269 8.735129 2.027032 3.210276 2.517355 5.491955 7.097854 7.653200 9.082407 9.155795 9.332766 2.315394 2.872882 3.882571 0.000000 C9H12O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,12,7,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24OOOC3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;;s4;s6s7;s7s8;s7;s1s3;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5834221 0.4297360 0.3826371 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= 4656 NPrTT= 23724 LenC2= 4316 LenP2D= 14856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.89D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.873339459583 -574.924458657210 -0.051119197627 -575.068565552426 -0.144106895216 -575.081369431494 -0.012803879068 -575.086450729325 -0.005081297831 -575.087424276026 -0.000973546701 -575.087433650986 -0.000009374960 -575.087437865252 -0.000004214266 -575.087490747024 -0.000052881772 -575.087490766790 -0.000000019766 -575.087490890584 -0.000000123795 -575.087490910030 -0.000000019446 -575.087490916610 -0.000000006580 -575.087490916756 -0.000000000146 -575.087490916781 -0.000000000025 -575.087490916770 0.000000000011 -575.087490917 16 5.723311453572e+02 -2.711928058474e+03 8.805680980127e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033415. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.54D+02 8.04D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 7.01D+01 1.59D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 2.48D-01 5.59D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 5.36D-05 9.70D-04. 45 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 7.73D-09 1.34D-05. 3 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 9.61D-13 1.89D-07. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 4.63D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.629 2.373 107.674 1.581 -1.018 63.349 253.277 15.459 223.101 6.002 -1.195 98.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT802.500S 2018-01-17T09:34:21.000+01:00 -18.79684 -18.79061 -18.76275 -10.01272 -9.96963 -9.95685 -9.91215 -9.91165 -9.90624 -9.89301 -9.89129 -9.88764 -0.98713 -0.94932 -0.93056 -0.77373 -0.71744 -0.66759 -0.66321 -0.62105 -0.58355 -0.54401 -0.53443 -0.49761 -0.46853 -0.45752 -0.44627 -0.43001 -0.41140 -0.39744 -0.38594 -0.36864 -0.36085 -0.34213 -0.33598 -0.32440 -0.31120 -0.30974 -0.30704 -0.28055 -0.27176 -0.25770 -0.24491 -0.21343 -0.18391 -0.03445 -0.02374 0.01151 0.03993 0.08535 0.08980 0.09317 0.10198 0.11076 0.12559 0.13013 0.13795 0.14292 0.15787 0.16043 0.17039 0.17716 0.18036 0.18609 0.19944 0.21269 0.22221 0.24722 0.25267 0.25636 0.26998 0.27376 0.28737 0.29673 0.30965 0.31922 0.32758 0.34225 0.35483 0.36567 0.37517 0.39036 0.39837 0.40389 0.41815 0.42208 0.42724 0.43748 0.44893 0.46509 0.47375 0.51447 0.53232 0.56259 0.58721 0.62019 0.63531 0.64761 0.66061 0.70499 0.71968 0.72902 0.75993 0.79029 0.79518 0.83471 0.85431 0.87616 0.88830 0.91196 0.92561 0.93483 0.98254 0.98990 1.00797 1.02276 1.03830 1.06729 1.07079 1.08671 1.10951 1.12744 1.15601 1.18624 1.20610 1.24469 1.32165 1.33152 1.42883 1.58064 1.69750 1.74766 22.30861 22.42257 22.53069 22.58196 22.59364 22.64199 22.66938 22.71136 22.79272 41.43870 41.49549 41.55514 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.308098 -0.437061 -0.420697 0.303269 -0.440195 0.154776 0.492164 -0.412065 -0.544730 -0.388613 -0.809347 -0.210923 0.218378 0.227592 0.222153 0.253674 0.228396 0.227845 0.226629 0.230741 0.195078 0.244642 0.393187 0.353204 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 O C C C C C C C C C -0.308098 -0.043874 -0.067492 0.303269 0.005774 0.154776 0.492164 -0.189911 -0.291056 -0.160217 -0.124132 0.228798 0.00000 -4.24702734e-01 1.63217312e+00 -1.18082198e-01 1.57628511e+02 2.37274737e+00 1.07674062e+02 1.58119094e+00 -1.01821044e+00 6.33489454e+01 -26.0391 -11.5029 0.0004 0.0009 0.0010 3.6529 17.1528 28.8637 51.3281 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 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 -25.9058 28.4684 51.2672 106.3624 124.5398 179.4145 217.7710 267.7030 281.4226 301.8484 341.2045 383.9662 444.4491 451.1940 488.7495 551.4717 567.8988 587.8676 716.8220 727.6615 752.4073 786.9875 807.1284 857.6045 883.3675 931.9165 938.1168 942.7488 988.4136 1001.1184 1006.6835 1018.9377 1045.6821 1118.9696 1159.4752 1184.1306 1197.4179 1230.1718 1262.4066 1272.6306 1313.2405 1334.5691 1353.5493 1389.5616 1395.2119 1395.5071 1450.8327 1460.8350 1468.6155 1470.0082 1480.5092 1506.2344 1584.7971 1640.1647 2935.3153 2949.2962 2977.5336 3004.6955 3055.7892 3087.3970 3110.3151 3137.7997 3140.1917 3153.2512 3258.6619 3575.2281 1.0369 4.6929 4.9100 4.0177 3.3809 2.9447 4.5445 3.1604 2.3462 3.5610 2.6982 1.5832 3.7122 3.1594 5.1220 6.2304 5.7349 3.6802 3.7924 4.4030 1.1106 2.5733 1.5584 4.0934 1.4389 2.5958 2.6717 2.0911 3.4149 1.9784 1.8363 1.3780 1.5518 2.0413 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