Gaussian 09 GINC-KIMIK2035 CBGUSER 000084253 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:17OO1NC3C3CC3CHHHHHHHHH/rB:;;s3;s4;s4;s1s2s5;s1;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25241.inp" -scrdir="/scratch/" chk=000084253.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084253 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 6 8 8 8 7 8 7 4 13 14 5 6 7 9 10 11 12 15 16 17 1.3611 1.4316 1.2201 1.3675 1.0125 1.0119 1.3461 1.5077 1.4837 1.087 1.0952 1.0951 1.097 1.0942 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 13 3 3 5 4 4 7 4 4 4 10 10 11 1 1 2 1 1 1 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 13 14 14 5 6 6 7 9 9 10 11 12 11 12 12 2 5 5 15 16 17 16 17 17 115.4704 119.5772 120.5512 119.8716 126.2236 114.6572 119.1192 123.4278 119.4934 117.0789 111.5095 111.5142 111.2589 110.652 105.8078 105.8071 126.749 107.4719 125.7791 110.2353 110.2409 108.1182 110.7125 108.7334 108.7335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 13 13 14 14 3 3 6 6 3 3 3 5 5 5 4 4 9 9 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 2 5 15 16 17 5 6 5 6 7 9 7 9 10 11 12 10 11 12 1 2 1 2 0.0033 -179.9231 61.288 -61.2379 -179.9766 0.0703 -179.9838 179.9704 -0.0837 179.9585 -0.035 0.0148 -179.9788 117.9138 -117.834 0.041 -62.1361 62.1161 179.9911 179.9255 -0.0019 -0.0809 179.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 102 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= 2211 NPrTT= 11221 LenC2= 2132 LenP2D= 7758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.91D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00664 0.00983 0.01273 0.01714 0.01926 0.02120 0.02121 0.02206 0.02795 0.06212 0.06692 0.07046 0.10150 0.10692 0.14513 0.15541 0.16000 0.16000 0.16000 0.16008 0.16033 0.16076 0.16352 0.21426 0.23566 0.24460 0.25023 0.26703 0.29406 0.31450 0.33362 0.34188 0.34224 0.34245 0.34332 0.34393 0.34536 0.35667 0.40587 0.45577 0.45710 0.47484 0.50445 0.60288 0.84646 RFO step: Lambda=-8.13309185D-07. 1 2 0.00045340 0.00000014 0.00000336 0.00000336 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.68314 2.78661 2.39519 2.61729 1.92385 1.92041 2.62238 2.86482 2.74196 2.06898 2.08308 2.08309 2.08831 2.08632 2.08631 2.07869 2.00493 2.11069 2.10804 2.06446 2.10531 2.01219 2.16569 2.15556 2.09846 2.02917 1.92943 1.92942 1.94429 1.83911 1.90932 1.90928 2.11492 1.91741 2.25085 1.93312 1.93313 1.83086 1.89469 1.93604 1.93606 -0.00012 -3.14148 1.05197 -1.05133 -3.14129 0.00008 -3.14156 3.14133 -0.00030 3.14154 -0.00006 -0.00001 3.14157 2.12725 -2.12635 0.00042 -1.01438 1.01521 -3.14121 3.14143 0.00009 -0.00015 -3.14149 0.00028 0.00027 -0.00060 0.00004 0.00004 0.00000 0.00012 0.00002 0.00007 0.00009 0.00006 0.00006 0.00006 0.00002 0.00002 0.00004 0.00000 0.00002 0.00002 -0.00004 0.00005 0.00001 -0.00006 0.00008 -0.00005 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00001 -0.00008 0.00007 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00020 0.00022 -0.00020 -0.00022 0.00002 -0.00006 0.00006 0.00014 0.00006 -0.00006 0.00000 0.00000 -0.00012 -0.00009 -0.00009 -0.00006 -0.00004 0.00000 0.00005 -0.00005 -0.00010 0.00002 0.00008 0.00031 -0.00033 0.00002 0.00021 0.00022 0.00020 -0.00049 -0.00009 -0.00009 0.00029 -0.00031 0.00006 0.00000 0.00000 -0.00015 0.00012 0.00002 0.00001 0.00014 -0.00015 0.00007 -0.00008 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00017 -0.00018 0.00000 0.00019 -0.00016 0.00002 0.00018 -0.00014 0.00018 -0.00014 0.00055 0.00064 -0.00060 0.00018 0.00007 0.00006 0.00015 -0.00018 0.00014 0.00029 0.00020 0.00020 0.00023 0.00011 0.00011 0.00016 -0.00013 0.00011 0.00018 -0.00028 0.00041 0.00006 -0.00047 0.00003 -0.00006 0.00003 -0.00011 -0.00011 0.00018 0.00020 -0.00008 -0.00008 -0.00016 -0.00009 0.00025 -0.00008 -0.00009 0.00001 0.00032 -0.00009 -0.00009 0.00000 0.00003 0.00011 -0.00019 -0.00004 -0.00002 -0.00004 0.00011 0.00009 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00010 0.00005 -0.00003 0.00008 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00075 0.00086 -0.00080 -0.00004 0.00009 0.00000 0.00021 -0.00004 0.00019 0.00023 0.00020 0.00021 0.00012 0.00003 0.00003 0.00010 -0.00016 0.00011 0.00022 -0.00033 0.00031 0.00008 -0.00039 0.00034 -0.00039 0.00005 0.00010 0.00011 0.00038 -0.00029 -0.00017 -0.00017 0.00012 -0.00041 0.00029 -0.00009 -0.00009 -0.00015 0.00044 -0.00007 -0.00008 0.00014 -0.00012 0.00017 -0.00027 -0.00004 -0.00005 -0.00005 0.00012 0.00012 0.00002 0.00002 0.00002 0.00002 0.00016 -0.00007 0.00005 0.00016 -0.00008 0.00004 0.00015 -0.00014 0.00016 -0.00014 2.68388 2.78747 2.39439 2.61725 1.92394 1.92041 2.62259 2.86478 2.74215 2.06922 2.08329 2.08330 2.08843 2.08634 2.08634 2.07878 2.00477 2.11080 2.10826 2.06412 2.10563 2.01227 2.16529 2.15590 2.09807 2.02921 1.92953 1.92953 1.94467 1.83882 1.90916 1.90911 2.11504 1.91700 2.25114 1.93303 1.93304 1.83071 1.89514 1.93597 1.93598 0.00002 3.14158 1.05214 -1.05159 -3.14133 0.00003 3.14158 3.14145 -0.00019 3.14156 -0.00004 0.00001 3.14159 2.12741 -2.12642 0.00047 -1.01422 1.01513 -3.14117 3.14159 -0.00005 0.00001 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000604 0.000097 0.001377 0.000453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.945277e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 4 4 5 5 6 6 6 8 8 8 7 8 7 4 13 14 5 6 7 9 10 11 12 15 16 17 1.4199 1.4746 1.2675 1.385 1.0181 1.0162 1.3877 1.516 1.451 1.0949 1.1023 1.1023 1.1051 1.104 1.104 1.1 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 4 4 13 3 3 5 4 4 7 4 4 4 10 10 11 1 1 2 1 1 1 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 13 14 14 5 6 6 7 9 9 10 11 12 11 12 12 2 5 5 15 16 17 16 17 17 114.8741 120.9337 120.7817 118.2846 120.6256 115.2898 124.0846 123.5045 120.2329 116.2626 110.5485 110.5476 111.3994 105.3734 109.3962 109.3938 121.1762 109.8597 128.9642 110.7597 110.7604 104.9005 108.5579 110.9267 110.9279 -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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 8 8 7 7 7 13 13 14 14 3 3 6 6 3 3 3 5 5 5 4 4 9 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 2 5 15 16 17 5 6 5 6 7 9 7 9 10 11 12 10 11 12 1 2 1 -0.0066 180.0062 60.2733 -60.2366 -179.9825 0.0043 180.0021 179.9848 -0.0174 179.997 -0.0036 -0.0006 179.9988 121.8826 -121.8306 0.0241 -58.1197 58.1671 -179.9782 179.9909 0.005 -0.0085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:17OO1NC3C3CC3CHHHHHHHHH/rB:;;s3;s4;s4;s1s2s5;s1;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.308339 0.000000 4.710645 4.309122 0.000000 3.577966 2.941602 1.367525 0.000000 2.294845 2.409714 2.420282 1.346107 0.000000 4.230077 2.683002 2.421483 1.507691 2.461782 0.000000 1.361068 1.220131 3.783179 2.492718 1.483654 2.898189 0.000000 1.431621 2.724993 6.047474 4.825369 3.632973 5.190194 2.361770 0.000000 2.409884 3.328462 2.693970 2.105790 1.087007 3.458380 2.202524 3.841503 0.000000 4.214460 2.464278 3.149233 2.164113 2.806543 1.095179 2.900341 5.013339 3.826687 0.000000 4.215073 2.464386 3.148736 2.164120 2.806450 1.095112 2.900313 5.014591 3.826470 1.801300 0.000000 5.301141 3.751787 2.485767 2.162413 3.374756 1.097035 3.984477 6.287092 4.262422 1.748565 1.748503 0.000000 4.826611 4.890634 1.012507 2.064507 2.670666 3.361173 4.146781 6.234933 2.518006 4.030399 4.030110 3.498271 0.000000 5.607189 4.899808 1.011915 2.073864 3.316550 2.559943 4.566456 6.893132 3.696788 3.306687 3.306571 2.170299 1.752066 0.000000 2.080958 2.728037 6.342109 5.077722 4.002820 5.258788 2.662657 1.094187 4.343286 4.854983 5.179604 6.337587 6.614393 7.127389 0.000000 2.081046 2.727407 6.343357 5.078875 4.003575 5.259670 2.662388 1.094212 4.344033 5.178831 4.857119 6.338685 6.615797 7.128906 1.800401 0.000000 2.053804 3.795021 6.755242 5.628252 4.346091 6.159861 3.270777 1.093230 4.307437 6.016567 6.017792 7.251599 6.804657 7.660624 1.777851 1.777871 0.000000 5.2637784 1.1020058 0.9221017 -9.93116 -9.88278 -9.87329 -1.00734 -0.92725 -0.85678 -0.70679 -0.66442 -0.62239 -0.54458 -0.50510 -0.48404 -0.43255 -0.42152 -0.41844 -0.38627 -0.38132 -0.35561 -0.33913 -0.33565 -0.31699 -0.29435 -0.28393 -0.23879 -0.20473 -0.17944 -0.03172 0.05275 0.06140 0.08041 0.09933 0.11135 0.12395 0.13526 0.16230 0.18394 0.19240 0.19749 0.20537 0.21978 0.23536 0.24583 0.26076 0.26553 0.28063 0.29546 0.31912 0.32509 0.33869 0.35047 0.36963 0.39151 0.43173 0.44288 0.46122 0.47991 0.48912 0.50883 0.52058 0.56625 0.60547 0.66481 0.72055 0.72690 0.78336 0.79423 0.82817 0.84731 0.87485 0.89726 0.93395 0.95035 0.99570 1.04756 1.06331 1.06969 1.10312 1.12354 1.13884 1.18868 1.34069 1.34282 1.42117 1.68292 1.76310 22.33901 22.52334 22.53226 22.63784 22.73642 31.47385 41.53804 41.58090 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 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 -18.78409 -18.72846 -14.02057 -10.00095 -9.95199 -9.93116 -9.88278 -9.87329 -1.00734 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0.02138 0.02428 -0.03282 -0.01613 -0.01362 0.07794 0.01585 -0.03910 0.04722 -0.09174 -0.00552 0.02427 0.00796 -0.10889 -0.13899 -0.00845 0.03848 -0.10368 -0.03355 -0.18902 0.31428 0.00131 -1.22397 -0.22342 0.08184 0.19087 0.38534 -1.58466 0.30124 0.74351 -0.76423 -0.14736 0.35169 0.08592 -0.09254 0.16524 0.13858 -0.40909 -0.07903 -0.12293 -0.11637 -0.00498 0.13268 -0.10529 0.14314 0.21340 -0.07142 0.36569 0.05877 -0.33338 0.11569 0.05392 -0.54469 -0.31080 -0.23689 0.00639 -0.53817 0.49257 0.49948 -1.15427 -0.49071 -0.32582 0.23868 -0.32825 0.15785 -1.79060 1.14997 0.66683 -0.44722 -0.14041 0.33849 0.15208 -0.15922 -0.02706 0.42196 0.36179 0.00098 -0.00464 -0.17939 0.00335 -0.00771 -0.00460 0.06058 -0.01366 -0.00009 0.00000 -0.00001 0.00000 -0.00007 -0.00042 -0.00009 -0.00019 0.01160 -0.01479 -0.00008 -0.02479 0.08408 -0.06926 0.07366 0.04491 -0.02547 0.07758 0.07993 0.00028 0.10574 0.00010 -0.20153 -0.00047 0.03667 -0.02831 0.00016 0.12920 -0.00006 0.02350 0.00003 0.00000 0.00425 0.00000 0.01012 0.00422 -0.01125 -0.01469 -0.02950 -0.03017 -0.14204 0.00029 -0.06650 -0.00006 0.02953 -0.00003 0.02993 0.00028 -0.10045 -0.00786 -0.05591 -0.03985 0.00008 -0.06298 0.03121 0.00005 0.06193 -0.00010 -0.01283 -0.00512 0.06163 0.03677 0.00033 0.05938 -0.03935 0.02796 -0.12627 -0.09967 -0.00033 -0.07688 -0.04822 -0.00004 0.04859 0.27819 0.07145 0.32649 -0.23977 0.13657 -0.33891 -0.00066 0.42271 0.90735 -0.00087 0.49812 0.64069 0.22579 0.34996 -0.22589 0.10509 0.12081 0.00733 -0.00037 0.02303 0.00165 0.00543 0.00048 0.00594 -0.00386 -0.00041 -0.00042 0.00010 -0.00017 0.00061 0.00247 0.00063 0.00124 0.00058 0.00888 -0.00268 -0.00566 0.00112 -0.00856 0.01536 0.01530 -0.02180 0.03252 0.02543 0.00007 0.07408 0.00009 -0.16071 -0.00043 0.03172 -0.02771 0.00016 0.12982 -0.00005 -0.02152 0.00013 -0.00015 -0.07537 -0.00004 0.12651 0.07179 -0.40946 -0.24974 -0.25816 -0.34914 -1.70312 0.00470 -1.06254 -0.00116 0.32257 -0.00102 0.70541 0.00197 -0.38237 0.23940 -0.87005 -0.32378 0.00252 -1.21366 -0.15266 0.00127 0.63287 -0.00010 0.45001 0.37347 0.57417 1.06329 0.00296 0.15827 -0.04573 0.13626 -0.25982 0.49049 0.00055 0.17046 -0.37111 -0.00004 1.09198 -1.14064 -0.27953 -0.58688 0.71065 -0.21028 0.49345 -0.00020 -0.89804 -1.72759 0.00208 -0.82601 -0.98111 -0.39091 -0.51792 0.38683 0.39501 0.05766 -0.04328 0.01676 -0.12684 -0.01045 -0.03009 -0.00473 0.05019 0.01301 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13231 0.85934 0.94805 0.87484 0.98524 1.19573 1.27637 0.12289 0.38081 0.47492 1.13243 0.85926 0.96980 0.83558 1.30519 1.06556 1.04726 0.44118 0.20310 0.39352 1.15905 0.83136 0.81968 0.73572 0.96874 0.98643 1.20395 0.19339 0.20325 0.55284 1.17447 0.81415 0.77612 0.23766 0.89570 0.90645 0.74468 -0.04094 -0.13967 0.16606 1.17418 0.81423 0.73366 0.51748 0.88263 0.91491 0.88970 0.09161 0.20454 0.29980 1.17417 0.81429 0.72842 0.70642 0.92959 0.86939 0.94857 0.18238 0.13579 0.26679 1.17452 0.81401 0.80366 0.19274 0.87309 0.86564 0.75531 0.06000 0.05843 0.17298 1.17427 0.81434 0.74974 0.65553 0.74828 0.93827 0.98130 0.09136 0.17402 0.20264 0.51545 0.24101 0.50738 0.22919 0.50740 0.22907 0.51797 0.29809 0.49686 0.19421 0.49527 0.19474 0.51512 0.25150 0.51510 0.25148 0.51709 0.25194 2.5841 -1.5935 -0.0048 3.0359 -28.9738 -49.0922 -49.4951 -1.6286 -0.0053 -0.0006 13.5466 -6.5719 -6.9747 -1.6286 -0.0053 -0.0006 14.0213 -16.8624 0.0075 15.9191 -10.2363 -0.0491 -6.5343 3.4549 0.0018 0.0039 -929.7159 -276.0497 -61.2055 -25.1319 -0.1201 -24.3806 0.0020 -0.0046 0.0043 -232.0730 -224.8975 -58.2180 0.0355 -0.0028 -0.6796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:17OO1NC3C3CC3CHHHHHHHHH/rB:;;s3;s4;s4;s1s2s5;s1;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.342166 0.000000 4.747470 4.398476 0.000000 3.674126 3.018913 1.385009 0.000000 2.349700 2.454551 2.408771 1.387701 0.000000 4.434386 2.899841 2.451623 1.516000 2.565527 0.000000 1.419855 1.267482 3.760935 2.500801 1.450980 3.038582 0.000000 1.474612 2.708134 6.109991 4.924096 3.704027 5.392082 2.439637 0.000000 2.443505 3.367035 2.655945 2.157417 1.094858 3.552855 2.170240 3.916587 0.000000 4.391076 2.630867 3.197180 2.164829 2.884246 1.102319 3.013200 5.178482 3.909629 0.000000 4.391715 2.631688 3.196863 2.164822 2.884524 1.102325 3.013782 5.179272 3.909825 1.753426 0.000000 5.497862 3.990311 2.520797 2.177613 3.466680 1.105085 4.121061 6.494412 4.334546 1.801504 1.801482 0.000000 4.809439 4.940708 1.018059 2.098648 2.634880 3.401224 4.083446 6.252946 2.442599 4.083249 4.082992 3.538822 0.000000 5.680617 5.050319 1.016239 2.095619 3.331067 2.600771 4.590541 6.995415 3.669208 3.384600 3.384244 2.217070 1.746331 0.000000 2.132480 2.687920 6.398994 5.156893 4.062296 5.439238 2.733756 1.104032 4.413328 5.004718 5.310323 6.530876 6.632160 7.227380 0.000000 2.132486 2.687512 6.398944 5.156782 4.062208 5.439021 2.733495 1.104029 4.413355 5.309134 5.005262 6.530791 6.632181 7.227371 1.792657 0.000000 2.053940 3.780147 6.794821 5.719494 4.403240 6.352924 3.327532 1.099994 4.366162 6.179059 6.179741 7.444578 6.794894 7.734302 1.815598 1.815609 0.000000 5.0315269 1.0583557 0.8841193 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= 98 98 98 98 98 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= 2211 NPrTT= 11221 LenC2= 2128 LenP2D= 7717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.16D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.402346464910 -400.387391206174 0.014955258735 -400.538526896752 -0.151135690577 -400.526330237296 0.012196659456 -400.598181168972 -0.071850931675 -400.617883648217 -0.019702479245 -400.618230464480 -0.000346816263 -400.618384982752 -0.000154518272 -400.618391550714 -0.000006567962 -400.618472394614 -0.000080843900 -400.618472437018 -0.000000042404 -400.618472509506 -0.000000072488 -400.618472521636 -0.000000012130 -400.618472526639 -0.000000005003 -400.618472526898 -0.000000000259 -400.618472526918 -0.000000000020 -400.618472526917 0.000000000002 -400.618472527 17 3.992933825357e+02 -1.685980090786e+03 5.119288649214e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12745206. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01666366e+00 -6.26933966e-01 -1.87138013e-03 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 1 1 1 1 1 1 1 1 1 -0.015928003 -0.024863142 0.000041504 -0.020510811 0.060916292 0.000039404 0.002235077 -0.011237522 -0.000043806 0.015458785 0.036205514 0.000088360 -0.032530818 -0.017328215 0.000057280 0.017918677 0.006849869 -0.000074337 0.059996885 -0.056217075 -0.000135209 -0.020010698 0.004247484 0.000009961 -0.004327446 -0.005765656 -0.000001976 -0.007242523 0.002718816 0.001375459 -0.007262510 0.002725935 -0.001331723 0.009845852 -0.000982727 -0.000007027 0.003964897 -0.005345007 0.000009080 0.003013980 0.000010982 -0.000002603 -0.002083433 0.007313920 -0.003240373 -0.002086399 0.007307194 0.003211734 -0.000451511 -0.006556659 0.000004272 0.060916292 0.017765355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -400.632023928822 -400.632389722427 -0.000365793605 -400.632389698568 0.000000023859 -400.632390965349 -0.000001266781 -400.632391672693 -0.000000707344 -400.632440494052 -0.000048821359 -400.632440514073 -0.000000020021 -400.632440535189 -0.000000021116 -400.632440569497 -0.000000034308 -400.632440571323 -0.000000001827 -400.632440571425 -0.000000000101 -400.632440571425 0.000000000000 -400.632440571432 -0.000000000007 -400.632440571 13 3.987297473965e+02 -1.671001399599e+03 5.048475579370e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12744114. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.00064 -0.17472 -0.14903 -0.09433 -0.16685 0.44045 0.00155 0.13772 -0.35744 0.00039 1.14193 -0.97172 -0.57346 -0.52383 -0.17995 -0.18030 0.32735 0.00006 0.16978 0.00062 2.10165 0.15933 -1.13247 -0.59030 -0.20811 -0.33678 0.22781 0.00698 -0.03823 -0.02515 -0.11597 -0.00478 -0.02757 -0.00269 0.03940 0.01050 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13242 0.85928 0.95073 0.90036 0.96094 1.17404 1.27389 0.15940 0.39771 0.48857 1.13251 0.85921 0.97113 0.86011 1.29347 1.03758 1.05080 0.45281 0.22865 0.40933 1.15908 0.83136 0.81960 0.74893 0.96743 0.98101 1.19599 0.19831 0.20925 0.54980 1.17456 0.81416 0.77825 0.28265 0.88077 0.89518 0.72777 -0.04189 -0.15698 0.16967 1.17419 0.81427 0.73419 0.52761 0.87356 0.91416 0.88889 0.08009 0.17874 0.30274 1.17418 0.81433 0.72755 0.71057 0.92882 0.86217 0.94847 0.18887 0.13562 0.25736 1.17465 0.81399 0.80405 0.23466 0.85902 0.84061 0.74405 0.05441 0.04806 0.18491 1.17436 0.81434 0.75019 0.66434 0.72691 0.93050 0.97263 0.09337 0.17058 0.20976 0.51019 0.24947 0.50258 0.22971 0.50258 0.22974 0.51225 0.30166 0.49354 0.19013 0.49447 0.19473 0.51057 0.25600 0.51056 0.25599 0.51414 0.26205 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 H H H H H H H H H -0.297337 -0.295614 -0.660764 0.475853 -0.488442 -0.747951 0.241595 -0.506975 0.240337 0.267711 0.267676 0.186092 0.316330 0.310796 0.233437 0.233450 0.223807 0.00000 1.38631670e+00 -6.31709965e-01 -4.00172073e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5237 -1.6056 0.0000 3.8722 -28.8278 -48.6386 -50.0038 -1.7212 -0.0010 0.0005 13.6623 -6.1485 -7.5138 -1.7212 -0.0010 0.0005 20.2438 -15.9993 0.0551 18.2945 -10.1257 0.0054 -5.5947 3.4277 0.0242 -0.0025 -964.4117 -285.1574 -61.8274 -37.0212 -0.0636 -33.9110 0.0190 -0.0482 0.0155 -241.0182 -235.0547 -60.4709 0.0060 -0.0213 -4.1732 0 -400.6324406 4.449E-9 1.642E-4 10.1575664,-4.5712766,-5.5862898,-1.2796746,-0.0007789,0.0003462 C01 [X(C5H9N1O2)] 1.3863167 -0.63171 -0.000004 @ 0.000041651 -0.000331873 0.000009101 0.000057161 -0.000602805 0.000011130 -0.000009484 0.000068656 -0.000004975 0.000123190 -0.000047186 0.000002358 -0.000100350 0.000079079 0.000008119 -0.000037454 -0.000103617 -0.000000155 0.000089230 0.000854473 -0.000029862 -0.000206115 0.000180735 -0.000000545 0.000007249 -0.000090923 0.000000674 -0.000016464 0.000038477 -0.000047355 -0.000015860 0.000039557 0.000048037 0.000051915 0.000049645 -0.000000107 0.000032790 -0.000040580 0.000001038 0.000017813 -0.000028571 0.000001920 -0.000003677 -0.000015253 -0.000038689 -0.000004654 -0.000015636 0.000039109 -0.000026941 -0.000034178 0.000000202 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:17OO1NC3C3CC3CHHHHHHHHH/rB:;;s3;s4;s4;s1s2s5;s1;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000084253 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:17OO1NC3C3CC3CHHHHHHHHH/rB:;;s3;s4;s4;s1s2s5;s1;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24336.inp" -scrdir="/scratch/" chk=000084253-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 000084253 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 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 (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| 0.000878 0.000166 0.002331 0.000754 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -9.320833e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 366.7916181393 98 228 98 31 31 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 0 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:17OO1NC3C3CC3CHHHHHHHHH/rB:;;s3;s4;s4;s1s2s5;s1;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.342166 0.000000 4.747470 4.398477 0.000000 3.674125 3.018912 1.385010 0.000000 2.349700 2.454551 2.408771 1.387701 0.000000 4.434386 2.899841 2.451623 1.516000 2.565528 0.000000 1.419855 1.267482 3.760936 2.500800 1.450980 3.038582 0.000000 1.474612 2.708134 6.109991 4.924095 3.704027 5.392082 2.439637 0.000000 2.443504 3.367035 2.655945 2.157418 1.094859 3.552856 2.170240 3.916587 0.000000 4.391076 2.630867 3.197180 2.164829 2.884246 1.102320 3.013200 5.178482 3.909629 0.000000 4.391716 2.631688 3.196863 2.164822 2.884525 1.102325 3.013782 5.179273 3.909826 1.753426 0.000000 5.497863 3.990312 2.520797 2.177614 3.466680 1.105085 4.121061 6.494413 4.334547 1.801505 1.801482 0.000000 4.809439 4.940709 1.018060 2.098649 2.634881 3.401224 4.083447 6.252946 2.442599 4.083249 4.082992 3.538822 0.000000 5.680617 5.050320 1.016238 2.095620 3.331067 2.600771 4.590541 6.995416 3.669209 3.384601 3.384245 2.217071 1.746331 0.000000 2.132480 2.687921 6.398995 5.156893 4.062297 5.439238 2.733756 1.104032 4.413329 5.004718 5.310323 6.530877 6.632161 7.227381 0.000000 2.132486 2.687512 6.398944 5.156781 4.062208 5.439021 2.733494 1.104030 4.413355 5.309134 5.005263 6.530792 6.632181 7.227371 1.792656 0.000000 2.053940 3.780147 6.794822 5.719494 4.403240 6.352924 3.327532 1.099994 4.366162 6.179059 6.179741 7.444578 6.794895 7.734302 1.815598 1.815608 0.000000 C5H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,8,5,4,7,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:17OO1NC3C3CC3CHHHHHHHHH/rB:;;s3;s4;s4;s1s2s5;s1;s5;s6;s6;s6;s3;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 5.0315252 1.0583556 0.8841192 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= 2211 NPrTT= 11221 LenC2= 2128 LenP2D= 7717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.16D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.423343067301 -400.483259545140 -0.059916477839 -400.505435186727 -0.022175641587 -400.286834246645 0.218600940082 -400.619312381972 -0.332478135327 -400.630499958338 -0.011187576367 -400.632254202571 -0.001754244232 -400.632372366558 -0.000118163987 -400.632384197093 -0.000011830535 -400.632438109450 -0.000053912357 -400.632438123043 -0.000000013593 -400.632438179684 -0.000000056641 -400.632438199261 -0.000000019577 -400.632438208500 -0.000000009239 -400.632438208793 -0.000000000293 -400.632438208811 -0.000000000018 -400.632438208816 -0.000000000005 -400.632438209 17 3.987297747733e+02 -1.671001390085e+03 5.048475589633e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12744278. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12738140. 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= 4851 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= 3.85D-15 1.85D-09 XBig12= 2.71D+02 1.48D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 7.41D+01 2.65D+00. 51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 3.06D-01 8.70D-02. 51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 1.03D-04 1.72D-03. 29 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 6.02D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 5.44D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 5.56D-15 Solved reduced A of dimension 236 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.563 2.467 67.175 0.007 0.004 40.176 208.006 10.068 129.147 0.015 0.012 58.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT295.600S 2017-06-14T20:28:59.000+02:00 -18.77590 -18.72540 -14.02915 -9.99863 -9.96913 -9.92860 -9.89708 -9.88647 -0.97112 -0.89368 -0.85852 -0.70634 -0.65909 -0.62025 -0.55133 -0.50633 -0.47417 -0.43182 -0.41535 -0.39745 -0.37926 -0.37854 -0.35339 -0.35001 -0.33093 -0.32681 -0.29589 -0.28054 -0.22667 -0.19941 -0.18317 -0.04782 0.04615 0.05231 0.06931 0.09014 0.11144 0.11638 0.12761 0.15287 0.17763 0.18076 0.19023 0.19245 0.21119 0.24003 0.24350 0.25664 0.25846 0.27223 0.28627 0.31230 0.32199 0.32316 0.33942 0.36976 0.37514 0.42328 0.42986 0.43848 0.46116 0.48059 0.50010 0.51327 0.56000 0.56539 0.66241 0.71971 0.72523 0.76880 0.79307 0.82027 0.84302 0.87761 0.88788 0.91207 0.93725 0.97958 1.03872 1.05294 1.06852 1.08684 1.10608 1.12670 1.18031 1.31288 1.32574 1.39223 1.68090 1.75607 22.32073 22.51872 22.53128 22.62006 22.70914 31.45708 41.53483 41.58213 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 H H H H H H H H H -0.297343 -0.295635 -0.660771 0.475867 -0.488463 -0.747942 0.241640 -0.506983 0.240343 0.267705 0.267670 0.186087 0.316330 0.310795 0.233437 0.233451 0.223811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.297343 -0.295635 -0.033646 0.475867 -0.248120 -0.026479 0.241640 0.183716 0.00000 -1.37236321e+00 -6.61475120e-01 4.42040593e-06 1.16563097e+02 2.46683509e+00 6.71750298e+01 7.23961336e-03 4.32638221e-03 4.01757284e+01 -85.2689 -9.6553 -4.2184 -0.0009 -0.0009 -0.0006 16.2888 82.6103 94.6191 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 -85.0452 82.6037 94.6063 121.1995 153.4586 218.0345 290.5771 350.8766 381.8824 422.1652 502.0348 503.8447 575.2916 678.6672 697.7672 834.4550 847.8352 885.0280 990.9497 1015.0113 1039.9292 1083.2682 1111.5957 1119.4303 1147.6870 1342.0576 1397.8735 1405.8123 1427.6815 1440.1500 1448.9638 1465.3195 1467.4924 1605.1304 1628.9786 1650.5980 2992.9256 2996.6369 3088.2280 3097.7679 3100.3556 3133.2805 3148.3193 3546.7049 3690.5428 1.0169 3.3051 1.4168 2.2461 3.5597 4.6506 4.0825 4.0102 4.4586 1.1017 1.4143 2.7779 1.6728 5.3827 5.3270 1.4988 3.9812 5.8835 3.3740 1.4396 1.5351 2.1459 1.2641 1.8185 1.4500 2.6452 1.9391 1.1981 1.2856 1.0437 1.0508 1.2458 1.0540 8.5072 2.3844 1.6770 1.0299 1.0382 1.1037 1.0996 1.0965 1.1038 1.0907 1.0455 1.1034 0.0043 0.0133 0.0075 0.0194 0.0494 0.1303 0.2031 0.2909 0.3831 0.1157 0.2100 0.4155 0.3262 1.4607 1.5281 0.6149 1.6861 2.7152 1.9521 0.8738 0.9781 1.4836 0.9203 1.3427 1.1253 2.8070 2.2325 1.3950 1.5438 1.2754 1.2999 1.5760 1.3373 12.9139 3.7279 2.6919 5.4355 5.4929 6.2018 6.2171 6.2100 6.3847 6.3695 7.7487 8.8548 0.5047 5.0570 5.0076 3.6523 3.8302 1.3200 18.0457 4.5666 1.3823 130.0098 134.4446 0.2024 33.5210 8.3588 1.4777 68.8179 1.1869 39.6104 65.1047 45.6610 7.2333 151.3552 0.2188 257.4707 4.8963 37.6081 34.5081 27.7291 43.5625 16.6373 12.1515 20.4088 19.1875 268.2267 184.7665 461.0044 55.0638 27.0608 37.0243 23.4616 5.3566 25.0628 10.3600 76.5642 23.5427 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 -0.49 -0.09 0.31 0.49 0.09 0.31 0.00 0.00 -0.56 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.26 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.24 0.00 0.00 0.12 0.00 0.00 -0.16 0.00 0.00 0.18 0.01 0.14 -0.32 -0.01 -0.14 -0.32 0.00 0.00 -0.27 0.00 0.00 0.17 0.00 0.00 -0.12 0.18 -0.23 -0.02 -0.18 0.23 -0.02 0.00 0.00 -0.51 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.04 0.02 0.00 0.01 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