Gaussian 09 GINC-KIMIK2027 CBGUSER 000227085 EM64L-G09RevD.01 8-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 130.0804 0 1 AuxInfo=1/0/N:10,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17OO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s3s6;s1;s5;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16444.inp" -scrdir="/scratch/" chk=000227085.chk nprocshared=4 mem=7500MB #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 000227085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 8 9 10 10 10 7 10 7 8 9 5 6 7 8 11 9 12 13 14 15 16 17 1.3684 1.4317 1.2384 1.352 1.352 1.3905 1.3905 1.4538 1.3857 1.0848 1.3856 1.0842 1.0851 1.0851 1.0939 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 6 4 4 8 4 4 9 1 1 2 3 3 5 3 3 6 1 1 1 15 15 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 9 6 7 7 8 11 11 9 12 12 2 4 4 5 13 13 6 14 14 15 16 17 16 17 17 116.8832 116.3575 119.7314 120.1366 120.132 117.9112 122.1373 119.9515 117.9076 123.4754 118.617 123.948 111.5975 124.4544 124.0423 115.1674 120.7903 124.05 115.1424 120.8076 110.1561 108.1549 110.1493 108.8167 110.692 108.8109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 9 9 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 12 12 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 10 10 10 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 4 15 16 17 5 13 6 14 8 11 8 11 9 12 9 12 1 2 1 2 3 13 3 13 3 14 3 14 -0.0015 -179.9471 -61.1927 179.9946 61.193 -0.0187 -180.0 0.0056 -179.9845 -0.0036 -179.9891 179.9598 -0.0257 -0.0082 179.9879 -179.9715 0.0246 179.9452 -0.0001 -0.0915 179.9631 0.0179 179.9982 -179.9962 -0.016 0.0074 179.997 -179.9889 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2649 LenP2D= 9691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.54D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01272 0.01377 0.01954 0.02110 0.02220 0.02244 0.02250 0.02272 0.02291 0.02295 0.02314 0.05824 0.09828 0.10747 0.11920 0.14942 0.16000 0.16000 0.16018 0.16031 0.16287 0.22000 0.22449 0.22933 0.24003 0.24614 0.25071 0.27583 0.31793 0.34358 0.34478 0.34609 0.35305 0.35386 0.35467 0.35495 0.40745 0.43500 0.45856 0.47369 0.49345 0.50832 0.53464 0.54075 0.85861 RFO step: Lambda=-1.45644550D-07. 1 2 0.00028094 0.00000006 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.63691 2.80162 2.37089 2.58532 2.58447 2.67762 2.67742 2.82655 2.66766 2.06743 2.66928 2.06466 2.06998 2.07020 2.08415 2.07583 2.08415 2.01523 2.04402 2.07203 2.06915 2.14201 2.07011 2.09141 2.12166 2.06730 2.10089 2.11499 2.14822 1.95237 2.18259 2.15523 2.01959 2.10836 2.15768 2.01885 2.10666 1.92274 1.82877 1.92274 1.94213 1.90454 1.94214 0.00007 3.14150 -1.05102 -3.14159 1.05103 0.00000 -3.14159 0.00001 -3.14159 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14158 0.00001 3.14151 -0.00024 -0.00009 3.14134 -0.00001 3.14158 3.14157 -0.00002 -0.00001 3.14158 3.14158 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00007 0.00001 0.00010 0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00002 0.00001 -0.00003 -0.00006 0.00007 -0.00001 0.00005 0.00002 -0.00007 0.00003 0.00006 -0.00009 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00007 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00003 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 -0.00005 0.00003 0.00000 0.00001 0.00013 -0.00002 0.00002 -0.00005 0.00007 -0.00007 0.00003 0.00004 -0.00003 0.00002 -0.00003 0.00010 0.00011 -0.00011 0.00014 -0.00003 0.00008 0.00016 -0.00023 0.00011 0.00028 -0.00039 0.00005 0.00010 -0.00014 -0.00006 -0.00001 0.00006 -0.00013 0.00001 0.00012 0.00011 -0.00024 0.00011 -0.00020 0.00038 -0.00020 -0.00004 0.00005 -0.00031 0.00000 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00005 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00022 0.00003 -0.00006 -0.00002 -0.00008 -0.00007 0.00005 0.00013 0.00007 0.00016 0.00010 -0.00002 -0.00003 -0.00006 0.00019 -0.00006 -0.00005 -0.00024 -0.00019 0.00020 -0.00001 0.00015 0.00010 -0.00024 0.00005 0.00022 -0.00027 0.00002 -0.00003 0.00001 0.00008 -0.00007 -0.00001 0.00016 -0.00007 -0.00008 -0.00019 0.00040 -0.00019 -0.00016 0.00030 -0.00016 -0.00002 0.00002 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00003 0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00013 -0.00002 -0.00002 -0.00002 -0.00008 0.00006 0.00003 0.00015 0.00002 0.00023 0.00003 0.00001 0.00001 -0.00009 0.00021 -0.00009 0.00005 -0.00013 -0.00030 0.00034 -0.00004 0.00022 0.00025 -0.00048 0.00016 0.00050 -0.00066 0.00007 0.00007 -0.00013 0.00002 -0.00007 0.00005 0.00003 -0.00007 0.00004 -0.00008 0.00016 -0.00008 -0.00036 0.00068 -0.00036 -0.00006 0.00007 -0.00037 0.00000 0.00037 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00001 0.00012 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 2.63684 2.80175 2.37087 2.58530 2.58444 2.67755 2.67747 2.82657 2.66781 2.06745 2.66951 2.06470 2.06999 2.07021 2.08406 2.07605 2.08406 2.01528 2.04388 2.07173 2.06949 2.14196 2.07033 2.09167 2.12119 2.06746 2.10139 2.11433 2.14829 1.95244 2.18246 2.15525 2.01952 2.10841 2.15771 2.01878 2.10670 1.92266 1.82893 1.92266 1.94177 1.90522 1.94177 0.00001 3.14157 -1.05140 -3.14159 1.05140 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 3.14151 -0.00012 -0.00009 3.14146 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000031 0.001161 0.000281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.649237e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 4 4 5 5 6 6 8 9 10 10 10 7 10 7 8 9 5 6 7 8 11 9 12 13 14 15 16 17 1.3954 1.4826 1.2546 1.3681 1.3676 1.4169 1.4168 1.4957 1.4117 1.094 1.4125 1.0926 1.0954 1.0955 1.1029 1.0985 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 8 5 5 6 4 4 8 4 4 9 1 1 2 3 3 5 3 3 6 1 1 1 15 15 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 9 6 7 7 8 11 11 9 12 12 2 4 4 5 13 13 6 14 14 15 16 17 16 17 17 115.4639 117.1135 118.7185 118.5536 122.7279 118.6087 119.8291 121.5622 118.4478 120.3719 121.1803 123.084 111.8626 125.0535 123.4856 115.7141 120.8003 123.6259 115.6714 120.7027 110.1647 104.7807 110.1647 111.2761 109.1221 111.2762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 10 10 7 7 7 9 9 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 12 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 10 10 10 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 4 15 16 17 5 13 6 14 8 11 8 11 9 12 9 12 1 2 1 2 3 13 3 13 3 14 3 0.0039 179.9947 -60.2192 -179.9997 60.2196 0.0003 -179.9998 0.0004 -179.9996 0.0007 -179.9991 180.0002 0.0004 -0.0001 -179.9998 -179.9996 0.0007 179.9955 -0.0139 -0.005 179.9856 -0.0008 179.9993 179.999 -0.0009 -0.0005 179.9995 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:10,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17OO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s3s6;s1;s5;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.301886 0.000000 4.920291 5.054139 0.000000 2.334618 2.384127 2.795510 0.000000 3.630015 2.858260 2.417726 1.390493 0.000000 2.656394 3.616788 2.417743 1.390496 2.405142 0.000000 1.368391 1.238367 4.249284 1.453775 2.465104 2.465049 0.000000 4.710060 4.239036 1.351985 2.378524 1.385664 2.728775 3.718399 0.000000 4.041904 4.760287 1.351988 2.378411 2.728661 1.385582 3.718257 2.297558 0.000000 1.431713 2.718820 6.336131 3.662931 4.842659 4.086081 2.386219 6.032636 5.471605 0.000000 4.052906 2.610662 3.383589 2.171382 1.084757 3.402966 2.718602 2.144216 3.812516 5.051208 0.000000 2.353057 3.978275 3.373227 2.184532 3.410602 1.084232 2.741137 3.811019 2.129425 3.680505 4.336629 0.000000 5.704842 4.938556 2.062292 3.374610 2.153335 3.813119 4.612608 1.085095 3.261502 6.977035 2.482716 4.894366 0.000000 4.697767 5.726958 2.062014 3.374625 3.812992 2.153443 4.612644 3.261320 1.085095 6.092374 4.896185 2.460697 4.117141 0.000000 2.079859 2.720554 6.727749 4.022155 5.069574 4.598295 2.688607 6.313272 5.958540 1.093920 5.143981 4.298377 7.197909 6.634209 0.000000 2.054328 3.788800 6.880646 4.387787 5.673634 4.506468 3.289637 6.759516 5.859993 1.093205 6.004531 3.854020 7.759168 6.314039 1.778539 0.000000 2.079850 2.720476 6.727060 4.021530 5.068574 4.598112 2.688551 6.312367 5.958184 1.094019 5.142790 4.298729 7.196835 6.634085 1.799800 1.778555 0.000000 3.5313577 0.8559414 0.6920312 -9.94369 -9.94283 -9.94215 -9.92651 -9.92531 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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 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 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 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 N 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 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 1.13229 0.85938 0.94563 0.87368 1.03007 1.16694 1.26154 0.18730 0.33595 0.46889 1.13250 0.85918 0.97473 0.85278 1.27801 1.09911 1.01036 0.39897 0.25907 0.37356 1.15979 0.83030 0.89722 0.72705 1.17623 0.94413 0.80098 0.27921 -0.10967 0.27673 1.17430 0.81388 0.76467 0.38206 0.91100 0.95010 0.78510 -0.07179 -0.19530 0.22538 1.17433 0.81398 0.75630 0.53187 0.93393 0.96376 0.74466 -0.00947 0.16321 0.21041 1.17433 0.81396 0.75623 0.53551 0.94875 0.95091 0.74321 0.02801 0.10850 0.21534 1.17452 0.81385 0.80694 0.18546 0.92423 0.82110 0.74762 0.06645 0.08591 0.16901 1.17439 0.81415 0.77042 0.47564 0.95003 0.90639 0.75049 0.16336 0.11870 0.21897 1.17438 0.81413 0.76948 0.47921 0.92061 0.93649 0.74989 0.14600 0.13810 0.21943 1.17428 0.81433 0.75135 0.65753 0.68717 0.99051 0.98840 0.04971 0.20053 0.20009 0.51213 0.21351 0.51291 0.21073 0.52086 0.22653 0.52128 0.22835 0.51366 0.24294 0.51556 0.24658 0.51362 0.24302 -2.4031 -1.5453 -0.0012 2.8570 -58.0055 -55.1577 -58.4528 8.2793 0.0051 -0.0068 -0.8002 2.0476 -1.2475 8.2793 0.0051 -0.0068 -69.2433 -6.8249 0.0035 22.1608 -8.1556 -0.0158 -2.6536 2.2859 -0.0041 -0.0038 -1554.3480 -389.3425 -64.2053 80.0209 0.0255 5.3558 -0.0205 -0.0178 0.0129 -310.8727 -269.8909 -86.5891 -0.0116 0.0132 -7.2169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17OO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s3s6;s1;s5;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.330766 0.000000 5.058017 5.144356 0.000000 2.395578 2.442729 2.846806 0.000000 3.701348 2.901759 2.448585 1.416938 0.000000 2.783281 3.717266 2.450555 1.416829 2.438116 0.000000 1.395390 1.254620 4.341875 1.495744 2.504198 2.556591 0.000000 4.827200 4.310819 1.368093 2.432292 1.411666 2.773677 3.795039 0.000000 4.195139 4.873107 1.367640 2.430905 2.770544 1.412522 3.827768 2.334011 0.000000 1.482554 2.732806 6.513444 3.760575 4.933470 4.265513 2.433918 6.174037 5.677599 0.000000 4.066978 2.589070 3.435266 2.178714 1.094036 3.432642 2.700805 2.192369 3.864436 5.065148 0.000000 2.447370 4.048138 3.432598 2.183228 3.434882 1.092574 2.795797 3.865950 2.187910 3.846202 4.345747 0.000000 5.820888 5.001696 2.090926 3.435319 2.185464 3.868453 4.686458 1.095387 3.308050 7.108593 2.545216 4.960384 0.000000 4.867056 5.852960 2.090140 3.433873 3.865432 2.185297 4.734227 3.307930 1.095504 6.325793 4.959075 2.537538 4.174273 0.000000 2.131107 2.715477 6.884726 4.108234 5.139520 4.767295 2.725463 6.430801 6.150137 1.102885 5.132981 4.457816 7.301268 6.855655 0.000000 2.058054 3.798025 7.039293 4.452993 5.744326 4.651797 3.312713 6.883393 6.042097 1.098483 6.006458 3.990905 7.877946 6.528436 1.817206 0.000000 2.131106 2.715529 6.884821 4.108291 5.139537 4.767421 2.725465 6.430847 6.150269 1.102885 5.132949 4.457976 7.301292 6.855817 1.797116 1.817207 0.000000 3.4780265 0.8108553 0.6603517 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2643 LenP2D= 9596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.62D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.372648182471 -475.416485788746 -0.043837606275 -475.446184105251 -0.029698316506 -475.258203169071 0.187980936181 -475.513168609402 -0.254965440331 -475.527581747856 -0.014413138454 -475.528237733634 -0.000655985778 -475.528284690992 -0.000046957358 -475.528294082729 -0.000009391737 -475.528295565216 -0.000001482487 -475.528316505180 -0.000020939964 -475.528316495359 0.000000009821 -475.528316595740 -0.000000100380 -475.528316619645 -0.000000023905 -475.528316620832 -0.000000001188 -475.528316620919 -0.000000000086 -475.528316620942 -0.000000000023 -475.528316620941 0.000000000000 -475.528316621 18 4.740205693638e+02 -2.096029118878e+03 6.539110255606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22504703. IVT= 58940 IEndB= 58940 NGot= 983040000 MDV= 961493771 LenX= 961493771 LenY= 961480334 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.45450977e-01 -6.07948895e-01 -4.73098987e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.009382256 -0.020010664 0.000025790 -0.015059258 0.022703040 0.000043285 0.012375805 -0.002100838 0.000021340 -0.006541278 -0.004769839 0.000071262 -0.001741291 0.014479477 0.000012754 0.000807144 -0.016029484 -0.000000456 -0.001689934 0.002463880 -0.000120078 0.018011570 0.007572278 -0.000053945 0.015730105 -0.011864541 0.000004188 -0.020688326 -0.000883834 -0.000060296 -0.005460082 0.004216992 -0.000000476 -0.007019873 -0.000480994 -0.000000712 0.004478641 0.006211077 0.000004544 0.002427223 -0.007356948 -0.000004227 -0.003880924 0.005985085 0.003138246 0.002728592 -0.006096764 0.000003221 -0.003860369 0.005962078 -0.003084439 0.022703040 0.008299339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.536444248314 -475.536527513340 -0.000083265026 -475.536526115037 0.000001398303 -475.536528111046 -0.000001996009 -475.536559538954 -0.000031427908 -475.536559477013 0.000000061941 -475.536559637179 -0.000000160166 -475.536559640961 -0.000000003782 -475.536559662236 -0.000000021275 -475.536559662481 -0.000000000245 -475.536559662516 -0.000000000035 -475.536559662509 0.000000000007 -475.536559663 12 4.733403588174e+02 -2.076605363084e+03 6.446670835775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22503312. IVT= 58940 IEndB= 58940 NGot= 983040000 MDV= 961493771 LenX= 961493771 LenY= 961480334 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= 6555 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 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 -18.822462 -18.774280 -14.013609 -10.044262 -9.961846 -9.952372 -9.949538 -9.949314 -9.933061 -9.932186 -1.022544 -0.944293 -0.877324 -0.761944 -0.707248 -0.677041 -0.603793 -0.584640 -0.529651 -0.493934 -0.451788 -0.437083 -0.435300 -0.418371 -0.410555 -0.397263 -0.382544 -0.376522 -0.356001 -0.336096 -0.317492 -0.272333 -0.271607 -0.254163 -0.244280 -0.213782 -0.109337 -0.062866 -0.017979 0.030115 0.082484 0.083789 0.098601 0.133872 0.139534 0.142207 0.144999 0.159835 0.162722 0.181644 0.192333 0.213887 0.219818 0.230979 0.251720 0.254027 0.269014 0.275381 0.287851 0.293439 0.313087 0.316915 0.333745 0.348130 0.373574 0.375735 0.398033 0.398328 0.404162 0.423648 0.439770 0.442734 0.469326 0.490637 0.527650 0.582259 0.606463 0.617878 0.623216 0.651338 0.667526 0.691368 0.716825 0.751876 0.808945 0.815029 0.830578 0.848980 0.895419 0.925041 0.928522 0.995319 1.021859 1.033229 1.055390 1.080856 1.127169 1.173710 1.188997 1.293984 1.334535 1.475926 1.645543 1.722093 22.262028 22.481750 22.495979 22.497732 22.590689 22.653674 22.702885 31.493100 41.492469 41.537977 29.115982 29.117065 22.046745 15.956361 15.958459 15.954195 15.955573 15.955691 15.953890 15.953939 2.489703 2.819466 1.828142 1.736652 1.668765 1.697796 1.687333 1.601297 1.623509 1.472109 1.606197 1.310879 1.399947 1.389609 2.167172 1.231419 1.141848 1.576170 1.341590 1.495012 2.125979 2.014978 1.708775 1.219407 2.458412 1.890113 1.884516 1.439045 2.122600 2.044519 1.900592 1.187575 1.369750 1.681951 1.538323 1.306562 1.458260 1.631800 1.102565 1.670527 1.226801 1.182303 1.833595 1.405773 1.408397 1.264266 1.869050 1.417363 1.455985 1.333561 1.301663 2.338870 1.728646 1.556300 2.095914 1.485092 1.434697 1.871935 2.399207 2.860819 2.329051 1.504823 2.102401 2.369866 2.686539 2.826149 2.853621 2.066590 2.152768 2.123515 2.056100 2.714413 2.482768 2.648558 2.700262 2.611880 2.820579 2.718723 2.750830 2.770532 2.820777 2.954479 3.038726 2.505059 2.708125 2.661815 2.784532 2.581326 3.026631 3.057349 2.809874 3.555440 5.052916 5.408018 57.411787 57.403956 57.394582 57.402936 57.395271 57.397271 57.383479 80.070020 105.849015 105.840498 4.733403588174D+02 PT391.800S Mon Jan 8 09:04:29 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.261665 -0.238251 0.018015 0.260593 -0.283003 -0.274749 0.204903 -0.342538 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41.53798 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 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 -18.82246 -18.77428 -14.01361 -10.04426 -9.96185 -9.95237 -9.94954 -9.94931 -9.93306 -9.93219 -1.02254 -0.94429 -0.87732 -0.76194 -0.70725 -0.67704 -0.60379 -0.58464 -0.52965 -0.49393 -0.45179 -0.43708 -0.43530 -0.41837 -0.41055 -0.39726 -0.38254 -0.37652 -0.35600 -0.33610 -0.31749 -0.27233 -0.27161 -0.25416 -0.24428 -0.21378 -0.10934 -0.06287 -0.01798 0.03011 0.08248 0.08379 0.09860 0.13387 0.13953 0.14221 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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 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 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 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 N 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 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 1.13240 0.85929 0.95126 0.89397 1.00512 1.15317 1.25689 0.20465 0.34971 0.47523 1.13254 0.85914 0.97688 0.85964 1.26771 1.09170 1.01269 0.39984 0.26403 0.37955 1.15983 0.83029 0.89779 0.74382 1.17054 0.93223 0.79884 0.28847 -0.10227 0.28169 1.17438 0.81396 0.76092 0.42738 0.88862 0.93652 0.77563 -0.07913 -0.19836 0.23067 1.17440 0.81401 0.75622 0.55713 0.92247 0.95261 0.73501 -0.00728 0.15618 0.21944 1.17439 0.81401 0.75576 0.55909 0.93531 0.93868 0.73678 0.02951 0.11178 0.22259 1.17461 0.81388 0.80551 0.23779 0.90496 0.81152 0.73353 0.06354 0.08311 0.17433 1.17444 0.81419 0.76974 0.49522 0.93462 0.89886 0.74582 0.15737 0.10670 0.22351 1.17444 0.81418 0.76918 0.49530 0.90761 0.92550 0.74626 0.14126 0.12366 0.22430 1.17437 0.81432 0.75229 0.67347 0.66237 0.98454 0.98133 0.05506 0.19811 0.20293 0.50807 0.22298 0.50955 0.22108 0.51534 0.23723 0.51546 0.23899 0.50929 0.24478 0.51276 0.25132 0.50929 0.24478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.281686 -0.243739 -0.001225 0.269415 -0.280185 -0.277915 0.197208 -0.320474 -0.321693 -0.498784 0.268949 0.269373 0.247421 0.245555 0.245933 0.235915 0.245933 0.00000 -9.66283056e-01 -5.75544853e-01 -9.15372604e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4560 -1.4629 -0.0002 2.8587 -57.2659 -55.0831 -59.0312 7.5457 -0.0005 -0.0007 -0.1392 2.0436 -1.9045 7.5457 -0.0005 -0.0007 -77.2552 -5.3477 0.0229 22.8075 -7.5878 -0.0009 -3.3388 2.9605 0.0121 -0.0061 -1623.4539 -394.6761 -65.3869 78.0644 -0.1020 6.0970 0.0206 -0.1000 0.0314 -321.0063 -285.6392 -88.3624 0.0141 -0.0349 -6.9141 0 -475.5365597 6.106E-9 5.031E-5 -0.1034706,1.5193902,-1.4159196,5.6100428,-0.0003728,-0.0005514 C01 [X(C7H7N1O2)] -0.9662831 -0.5755449 -0.0000915 @ 0.000054709 0.000033706 -0.000004967 0.000017036 0.000005101 -0.000008067 0.000023193 -0.000002349 -0.000000358 -0.000025287 0.000113617 -0.000005635 -0.000087048 -0.000105991 -0.000000010 -0.000128933 0.000083627 -0.000001521 -0.000052382 -0.000065366 0.000019516 0.000056303 0.000018032 0.000000784 0.000079979 -0.000043410 0.000000620 -0.000025733 0.000163391 0.000000123 0.000041049 0.000024447 -0.000000278 0.000051792 -0.000054009 0.000000148 0.000010681 -0.000000803 0.000000122 0.000006849 -0.000002547 -0.000000046 0.000016300 -0.000060079 0.000015640 -0.000054295 -0.000047144 -0.000000255 0.000015789 -0.000060224 -0.000015816 130.0804 AuxInfo=1/0/N:10,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17OO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s3s6;s1;s5;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000227085 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17OO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s3s6;s1;s5;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16850.inp" -scrdir="/scratch/" chk=000227085-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 000227085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000168 0.000053 0.002084 0.000572 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.625709e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.0613591962 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17OO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s3s6;s1;s5;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.330766 0.000000 5.058017 5.144356 0.000000 2.395578 2.442730 2.846806 0.000000 3.701348 2.901759 2.448586 1.416938 0.000000 2.783281 3.717267 2.450555 1.416828 2.438116 0.000000 1.395390 1.254620 4.341875 1.495744 2.504198 2.556591 0.000000 4.827200 4.310820 1.368093 2.432292 1.411666 2.773676 3.795039 0.000000 4.195139 4.873107 1.367641 2.430904 2.770544 1.412521 3.827768 2.334011 0.000000 1.482554 2.732806 6.513444 3.760575 4.933470 4.265513 2.433918 6.174037 5.677598 0.000000 4.066977 2.589070 3.435266 2.178714 1.094035 3.432641 2.700805 2.192369 3.864436 5.065148 0.000000 2.447370 4.048138 3.432598 2.183227 3.434883 1.092574 2.795797 3.865950 2.187910 3.846202 4.345747 0.000000 5.820888 5.001696 2.090926 3.435319 2.185464 3.868453 4.686457 1.095387 3.308050 7.108593 2.545216 4.960384 0.000000 4.867056 5.852960 2.090140 3.433872 3.865433 2.185297 4.734226 3.307930 1.095504 6.325792 4.959075 2.537538 4.174274 0.000000 2.131107 2.715477 6.884726 4.108235 5.139520 4.767296 2.725464 6.430801 6.150137 1.102885 5.132982 4.457816 7.301269 6.855655 0.000000 2.058054 3.798025 7.039293 4.452992 5.744326 4.651797 3.312713 6.883393 6.042096 1.098483 6.006458 3.990905 7.877946 6.528435 1.817206 0.000000 2.131107 2.715530 6.884822 4.108292 5.139538 4.767422 2.725466 6.430848 6.150269 1.102885 5.132949 4.457976 7.301293 6.855817 1.797116 1.817207 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17OO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s3s6;s1;s5;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 3.4780265 0.8108553 0.6603517 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= 2775 NPrTT= 14427 LenC2= 2643 LenP2D= 9596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.62D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.384801583566 -475.423570633658 -0.038769050092 -475.447413766974 -0.023843133316 -475.255804897906 0.191608869068 -475.523018607852 -0.267213709946 -475.535557064119 -0.012538456266 -475.536468805534 -0.000911741416 -475.536528439120 -0.000059633586 -475.536541111431 -0.000012672311 -475.536543200076 -0.000002088645 -475.536562735650 -0.000019535574 -475.536562654997 0.000000080653 -475.536562820127 -0.000000165131 -475.536562829056 -0.000000008929 -475.536562833000 -0.000000003944 -475.536562833313 -0.000000000313 -475.536562833329 -0.000000000016 -475.536562833326 0.000000000003 -475.536562833 18 4.733403286022e+02 -2.076605280329e+03 6.446670296970e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22503500. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22495833. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 2.27D+02 9.79D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 9.50D+01 2.85D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 7.51D-01 1.27D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 7.21D-04 4.90D-03. 40 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 1.55D-07 7.65D-05. 10 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 6.53D-12 3.48D-07. 1 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 1.00D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 255 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.068 0.994 93.663 0.000 -0.001 40.716 213.132 -6.256 213.659 -0.001 0.001 59.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT389.100S Mon Jan 8 09:06:20 2018 -18.82246 -18.77428 -14.01361 -10.04426 -9.96185 -9.95237 -9.94954 -9.94932 -9.93306 -9.93219 -1.02255 -0.94429 -0.87732 -0.76194 -0.70725 -0.67704 -0.60379 -0.58464 -0.52965 -0.49393 -0.45179 -0.43708 -0.43530 -0.41837 -0.41056 -0.39726 -0.38255 -0.37652 -0.35600 -0.33610 -0.31749 -0.27233 -0.27161 -0.25416 -0.24428 -0.21378 -0.10934 -0.06287 -0.01798 0.03011 0.08248 0.08379 0.09860 0.13387 0.13953 0.14221 0.14500 0.15983 0.16272 0.18164 0.19233 0.21389 0.21982 0.23097 0.25172 0.25401 0.26901 0.27538 0.28785 0.29343 0.31308 0.31691 0.33374 0.34813 0.37356 0.37573 0.39804 0.39832 0.40416 0.42365 0.43977 0.44273 0.46933 0.49064 0.52765 0.58226 0.60646 0.61788 0.62322 0.65134 0.66753 0.69137 0.71682 0.75188 0.80894 0.81503 0.83058 0.84898 0.89541 0.92504 0.92852 0.99531 1.02186 1.03323 1.05538 1.08085 1.12715 1.17371 1.18899 1.29398 1.33453 1.47592 1.64554 1.72209 22.26203 22.48175 22.49598 22.49773 22.59069 22.65367 22.70288 31.49310 41.49247 41.53798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.281688 -0.243735 -0.001208 0.269407 -0.280198 -0.277888 0.197206 -0.320495 -0.321705 -0.498798 0.268960 0.269373 0.247423 0.245554 0.245936 0.235921 0.245935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.281688 -0.243735 -0.001208 0.269407 -0.011238 -0.008515 0.197206 -0.073073 -0.076151 0.228995 0.00000 -9.76854531e-01 -5.57448127e-01 -6.32389495e-05 1.20068484e+02 9.94366711e-01 9.36633897e+01 -1.11090734e-04 -7.91820295e-04 4.07155824e+01 -9.4942 -7.3167 -0.0009 -0.0007 -0.0002 6.9858 57.6417 92.4540 116.2568 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 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 57.6383 92.4352 116.2563 150.9251 205.7631 295.2396 342.8819 367.2423 458.8742 460.7820 654.2381 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