Gaussian 09 GINC-KIMIK2024 CBGUSER 000068294 EM64L-G09RevD.01 1-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 82.0376 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/rA:15OONCCCHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s5;s5;s6;s6;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10442.inp" -scrdir="/scratch/" chk=000068294.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 000068294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 3 4 4 4 5 5 6 6 5 14 6 15 4 12 13 5 6 7 8 9 10 11 1.4223 0.9725 1.423 0.9724 1.4642 1.0193 1.0192 1.5287 1.5319 1.0966 1.0946 1.0958 1.0957 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 12 3 3 3 5 5 6 1 1 1 4 4 8 2 2 2 4 4 10 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 15 12 13 13 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 107.4076 107.042 109.6803 109.6172 106.3811 109.0373 109.6062 109.2658 111.7403 108.0059 109.142 109.678 108.085 108.5002 111.3414 111.5845 107.5343 109.6174 107.9674 108.4333 110.5071 111.9721 108.2329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 12 12 12 13 13 13 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 8 9 4 10 11 5 6 7 5 6 7 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 11 58.5946 -179.8471 -63.5216 179.4744 59.0392 -58.0126 -60.3733 177.0208 57.4667 -176.8259 60.5682 -58.9859 -62.4677 177.9496 57.7893 58.8475 -60.7352 179.1045 178.9011 59.3184 -60.8419 -179.5078 -60.6293 60.109 59.507 178.3855 -60.8762 -59.8778 59.0007 179.739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 1485 NPrTT= 7413 LenC2= 1466 LenP2D= 5652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00281 0.00360 0.00832 0.01938 0.03164 0.04645 0.05256 0.05599 0.05722 0.05936 0.06272 0.06627 0.11280 0.11658 0.13498 0.14526 0.15547 0.16022 0.16127 0.16750 0.18600 0.19560 0.22157 0.24358 0.30168 0.33531 0.33934 0.34152 0.34207 0.34387 0.34680 0.37452 0.44122 0.44489 0.44626 0.45133 0.51783 0.53298 RFO step: Lambda=-2.17507614D-07. 1 2 3 0.00224334 0.00000941 0.00000000 0.00000975 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.76343 1.90042 2.77750 1.86851 2.81354 1.93935 1.93798 2.93077 2.90660 2.10119 2.08261 2.10330 2.10320 2.09629 1.79989 1.91287 1.98221 1.99854 1.94326 1.86522 1.90151 1.98656 1.93142 1.91060 1.86916 1.90630 1.88491 1.93353 1.92118 1.91542 1.90232 1.84892 1.92446 1.95344 1.92162 1.90530 1.90931 0.61050 2.69971 -1.50134 -2.84498 1.35945 -0.77016 -1.27584 2.91991 0.83551 2.74820 0.66077 -1.42364 -0.83760 -2.90429 1.28523 1.23044 -0.83625 -2.92991 -2.99658 1.21992 -0.87375 -2.94844 -0.86782 1.22840 1.28890 -2.91366 -0.81745 -0.79245 1.28817 -2.89880 0.00011 0.00002 0.00016 -0.00002 -0.00010 0.00000 -0.00001 -0.00005 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00007 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00003 -0.00005 0.00001 0.00001 0.00004 0.00001 0.00004 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00062 -0.00014 0.00075 0.00001 -0.00050 -0.00011 -0.00014 -0.00039 -0.00001 0.00010 0.00001 -0.00010 -0.00022 -0.00013 0.00013 -0.00014 0.00014 0.00025 0.00050 0.00021 0.00044 0.00023 -0.00011 -0.00008 -0.00069 0.00025 -0.00025 -0.00039 0.00020 0.00045 -0.00028 -0.00033 -0.00034 -0.00008 0.00037 0.00055 -0.00014 0.00083 0.00107 0.00035 0.00593 0.00586 0.00633 0.00399 0.00376 0.00418 0.00290 0.00267 0.00309 -0.00142 -0.00140 -0.00146 -0.00083 -0.00080 -0.00086 -0.00179 -0.00176 -0.00182 0.00289 0.00249 0.00289 0.00243 0.00203 0.00243 0.00301 0.00261 0.00300 -0.00005 0.00001 0.00003 -0.00003 -0.00008 0.00004 0.00003 -0.00011 0.00002 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00007 -0.00010 0.00011 0.00017 -0.00012 0.00005 -0.00007 0.00022 -0.00013 -0.00012 0.00004 -0.00042 0.00011 0.00019 -0.00016 0.00027 0.00001 0.00011 -0.00010 0.00006 -0.00005 0.00003 -0.00004 -0.00157 -0.00194 -0.00176 0.00308 0.00313 0.00322 0.00085 0.00102 0.00087 0.00076 0.00093 0.00078 0.00005 0.00027 0.00019 -0.00008 0.00014 0.00006 -0.00018 0.00004 -0.00004 -0.00068 -0.00076 -0.00082 -0.00062 -0.00070 -0.00076 -0.00042 -0.00051 -0.00057 0.00057 -0.00013 0.00077 -0.00002 -0.00058 -0.00007 -0.00011 -0.00050 0.00000 0.00012 0.00002 -0.00010 -0.00019 -0.00011 0.00006 -0.00025 0.00025 0.00042 0.00038 0.00026 0.00037 0.00045 -0.00025 -0.00020 -0.00065 -0.00016 -0.00014 -0.00020 0.00004 0.00072 -0.00027 -0.00022 -0.00045 -0.00003 0.00032 0.00058 -0.00018 -0.00074 -0.00087 -0.00140 0.00901 0.00899 0.00956 0.00484 0.00478 0.00505 0.00366 0.00360 0.00387 -0.00137 -0.00113 -0.00127 -0.00091 -0.00066 -0.00080 -0.00197 -0.00172 -0.00186 0.00221 0.00173 0.00206 0.00181 0.00133 0.00166 0.00258 0.00210 0.00243 2.76401 1.90029 2.77827 1.86849 2.81296 1.93928 1.93787 2.93027 2.90660 2.10131 2.08262 2.10319 2.10301 2.09618 1.79995 1.91262 1.98246 1.99896 1.94364 1.86548 1.90189 1.98701 1.93117 1.91040 1.86852 1.90613 1.88477 1.93334 1.92121 1.91614 1.90205 1.84870 1.92401 1.95341 1.92195 1.90588 1.90913 0.60975 2.69883 -1.50275 -2.83597 1.36843 -0.76060 -1.27100 2.92470 0.84056 2.75186 0.66437 -1.41977 -0.83897 -2.90542 1.28396 1.22953 -0.83691 -2.93072 -2.99855 1.21820 -0.87561 -2.94623 -0.86609 1.23046 1.29071 -2.91233 -0.81578 -0.78987 1.29027 -2.89637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000036 0.009152 0.002244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.137240e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 3 4 4 4 5 5 6 6 5 14 6 15 4 12 13 5 6 7 8 9 10 11 1.4623 1.0057 1.4698 0.9888 1.4889 1.0263 1.0255 1.5509 1.5381 1.1119 1.1021 1.113 1.113 1.1093 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 4 12 3 3 3 5 5 6 1 1 1 4 4 8 2 2 2 4 4 10 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 15 12 13 13 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 103.1262 109.5993 113.572 114.508 111.3405 106.8693 108.9487 113.8217 110.6621 109.4695 107.0951 109.2228 107.9975 110.7833 110.0752 109.7456 108.9949 105.9352 110.2632 111.9238 110.1009 109.1657 109.3954 -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 = 0.0001|-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 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 14 14 14 15 15 15 12 12 12 13 13 13 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 8 9 4 10 11 5 6 7 5 6 7 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 34.9789 154.6817 -86.0207 -163.0054 77.8905 -44.1269 -73.1001 167.2988 47.8711 157.4603 37.8592 -81.5685 -47.9909 -166.4034 73.6384 70.499 -47.9134 -167.8716 -171.6913 69.8962 -50.062 -168.9332 -49.7223 70.3819 73.8485 -166.9405 -46.8364 -45.4041 73.8068 -DE/DX = 0.0|-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 = 0.0|-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 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/rA:15OONCCCHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s5;s5;s6;s6;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.438564 0.000000 2.858656 3.694792 0.000000 2.413339 2.415686 1.464154 0.000000 1.422312 2.918333 2.437382 1.528700 0.000000 2.911631 1.423033 2.448620 1.531905 2.533471 0.000000 3.343713 2.662610 2.098967 1.096554 2.139087 2.156576 0.000000 2.046353 2.618385 3.399637 2.180099 1.094552 2.805014 2.485283 0.000000 2.052492 3.923562 2.693613 2.184045 1.095762 3.494059 2.499334 1.766754 0.000000 3.917912 2.046357 2.713129 2.173333 3.484712 1.095712 2.491668 3.799629 4.332346 0.000000 2.623606 2.052112 2.730922 2.191537 2.816825 1.095549 3.083281 3.186815 3.820645 1.775382 0.000000 3.202005 4.448692 1.019250 2.046404 2.637420 3.340480 2.372667 3.635967 2.457729 3.635203 3.679903 0.000000 3.796366 3.954352 1.019234 2.045636 3.330691 2.650814 2.381184 4.187978 3.622897 2.481847 3.033994 1.632077 0.000000 0.972542 4.018574 2.451195 2.550511 1.948451 3.168425 3.544234 2.844273 2.308383 4.019057 2.789835 2.738334 3.391775 0.000000 4.098765 0.972411 4.383848 3.250904 3.799129 1.944658 3.542743 3.500274 4.841324 2.267130 2.267496 5.228225 4.528522 4.647762 0.000000 4.3334913 2.8735907 2.0905798 -9.92576 -0.94175 -0.92625 -0.82583 -0.67203 -0.61070 -0.52586 -0.47044 -0.45983 -0.43876 -0.41005 -0.39791 -0.35733 -0.34677 -0.33422 -0.27522 -0.25597 -0.21098 -0.20522 -0.19449 0.03856 0.05175 0.09037 0.11388 0.12868 0.14596 0.14797 0.15474 0.16912 0.19853 0.20061 0.22105 0.23189 0.23952 0.28392 0.33177 0.36054 0.36728 0.37476 0.39298 0.42967 0.44591 0.45733 0.50314 0.56989 0.62845 0.64520 0.68829 0.74090 0.79838 0.84469 0.86928 0.89670 0.91249 0.93807 0.96903 0.97515 1.01201 1.08118 1.09710 1.12548 1.13879 1.22059 1.26563 1.43614 1.66750 1.70744 22.47046 22.58850 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 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 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 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 H 1S|2S|8 H 1S|2S|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 1.13227 0.85958 0.94225 0.89160 1.23033 1.18364 1.05700 0.42614 0.41423 0.28946 1.13228 0.85956 0.94100 0.90465 1.05385 1.22572 1.18772 0.26287 0.43806 0.43976 1.15939 0.83101 0.84035 0.80791 0.95884 0.95999 1.14588 0.19535 0.22339 0.45901 1.17433 0.81413 0.73777 0.53469 0.84879 0.85849 0.90169 0.03283 0.08506 0.15486 1.17435 0.81422 0.74588 0.58744 0.93386 0.90129 0.78076 0.21166 0.14221 0.06039 1.17435 0.81422 0.74843 0.58830 0.84199 0.85732 0.91351 0.09570 0.12251 0.17559 0.52242 0.27234 0.51587 0.23557 0.52368 0.28979 0.52517 0.29512 0.51708 0.25846 0.50970 0.22103 0.50918 0.22516 0.49202 0.15947 0.49884 0.14939 -0.3604 3.4647 0.4209 3.5087 -31.6759 -38.0551 -37.0008 2.1345 6.3464 0.4594 3.9014 -2.4778 -1.4235 2.1345 6.3464 0.4594 -11.0650 14.8673 -1.0494 -4.0092 0.4825 -9.9296 0.0242 -3.6646 5.6349 0.3545 -309.9973 -243.3934 -109.0820 16.6901 20.7660 17.3195 -4.8499 -7.8495 5.3477 -111.7987 -78.3533 -65.5115 11.8601 6.6576 -2.0361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/rA:15OONCCCHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s5;s5;s6;s6;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.850360 0.000000 2.716010 3.710513 0.000000 2.457061 2.401539 1.488863 0.000000 1.462346 3.026008 2.441749 1.550897 0.000000 3.046669 1.469789 2.463681 1.538105 2.540567 0.000000 3.412412 2.482703 2.188675 1.111901 2.188866 2.146522 0.000000 2.085402 2.643040 3.397635 2.189340 1.102068 2.693710 2.591040 0.000000 2.128927 3.899801 2.802020 2.193273 1.113016 3.495107 2.462726 1.803288 0.000000 3.937619 2.128861 2.636646 2.186572 3.499053 1.112964 2.579416 3.772608 4.350148 0.000000 2.625323 2.146714 2.789613 2.171785 2.669009 1.109309 3.059149 2.804540 3.745622 1.813630 0.000000 3.169658 4.479836 1.026261 2.119433 2.791983 3.380053 2.480035 3.828452 2.736642 3.552620 3.769745 0.000000 3.539110 3.922502 1.025535 2.129601 3.349898 2.582563 2.685615 4.202719 3.801383 2.311727 2.941765 1.694385 0.000000 1.005661 4.139416 2.060390 2.366297 1.953909 3.027512 3.395039 2.835420 2.500115 3.687901 2.641284 2.525504 2.807365 0.000000 4.365605 0.988774 4.461470 3.261163 3.773949 2.028037 3.457194 3.280695 4.729635 2.516416 2.336590 5.313229 4.573224 4.689824 0.000000 4.6636721 2.5721327 2.0052691 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= 78 78 78 78 78 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1485 NPrTT= 7413 LenC2= 1467 LenP2D= 5647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.45D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -324.313230649030 -324.335846431965 -0.022615782935 -324.473636784889 -0.137790352924 -324.475900070906 -0.002263286017 -324.477809667626 -0.001909596720 -324.477849334350 -0.000039666724 -324.477852996246 -0.000003661896 -324.477868781431 -0.000015785184 -324.477868847209 -0.000000065779 -324.477868866505 -0.000000019296 -324.477868879560 -0.000000013055 -324.477868880136 -0.000000000576 -324.477868880149 -0.000000000014 -324.477868880151 -0.000000000002 -324.477868880 14 3.234280436993e+02 -1.291372665588e+03 3.783542149993e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684501. IVT= 37768 IEndB= 37768 NGot= 939524096 MDV= 934738508 LenX= 934738508 LenY= 934731983 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41807644e-01 1.36309929e+00 1.65600040e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 0.000125963 -0.027791124 -0.015608080 -0.007792626 -0.017250148 0.025062804 0.007185191 0.006283695 -0.007229003 -0.008082558 -0.006190210 0.007280135 -0.005714233 0.001784246 0.006262807 0.008575279 0.008813320 -0.007872357 -0.010940525 -0.001401493 0.011436723 -0.005106616 -0.002050673 -0.001498624 0.006475904 0.006589855 0.012079958 0.001303431 0.015581577 -0.002017845 0.012041740 0.001082284 -0.006926531 0.011508924 -0.000593193 0.004019431 -0.003525238 0.008876161 -0.009394379 0.007449790 0.012560568 -0.010508454 -0.013504427 -0.006294866 -0.005086585 0.027791124 0.009943897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -324.491139154057 -324.491170110587 -0.000030956531 -324.491170347463 -0.000000236876 -324.491170544059 -0.000000196596 -324.491170592181 -0.000000048123 -324.491170593949 -0.000000001768 -324.491170593970 -0.000000000020 -324.491170593969 0.000000000001 -324.491170593968 0.000000000000 -324.491170594 9 3.229823142347e+02 -1.284011180755e+03 3.749542448961e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684501. IVT= 37768 IEndB= 37768 NGot= 939524096 MDV= 934738508 LenX= 934738508 LenY= 934731983 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 -18.763607 -18.728876 -13.997179 -9.947359 -9.935766 -9.925575 -0.930295 -0.902908 -0.815428 -0.675395 -0.605729 -0.523153 -0.473947 -0.457017 -0.426570 -0.406276 -0.400784 -0.353506 -0.339342 -0.330448 -0.282036 -0.255968 -0.223197 -0.208436 -0.192784 0.026383 0.052415 0.091043 0.110590 0.117655 0.132502 0.134888 0.144540 0.160628 0.171906 0.200425 0.211679 0.218713 0.228880 0.280844 0.322880 0.345026 0.354276 0.373146 0.384825 0.418064 0.438274 0.462046 0.492479 0.568356 0.632728 0.649309 0.712921 0.739667 0.781908 0.807203 0.869632 0.892711 0.915535 0.941666 0.948008 0.963891 0.996298 1.040173 1.084149 1.116215 1.141185 1.201866 1.279762 1.403206 1.625307 1.679456 22.458890 22.574028 22.629445 31.454262 41.470655 41.515537 29.119254 29.118937 22.049939 15.959647 15.959501 15.959319 2.527618 2.459218 1.890149 1.702041 1.586266 1.565970 1.490116 1.276240 1.072524 1.651596 1.510189 1.372703 1.524527 1.548821 2.002303 2.095074 2.130095 1.749605 2.169505 1.495160 1.302038 1.457482 1.404841 1.499366 1.401066 1.314062 1.577053 1.862349 1.505235 1.300983 1.618334 1.382244 1.580978 1.494312 1.486416 2.216664 1.700041 1.832582 1.332842 2.632527 2.434366 1.703883 2.175663 2.141572 2.213533 2.468044 2.541342 2.519245 2.572671 2.833658 3.176045 2.961748 2.987690 2.856290 2.824983 3.052070 2.512430 2.857088 2.858899 2.696502 2.641899 2.880022 3.025855 3.246174 4.748444 4.735122 57.412610 57.397554 57.376636 80.072708 105.852843 105.852056 3.229823142347D+02 PT403.900S Thu Jun 1 14:45:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C H H H H H H H H H -0.426499 -0.445472 -0.581126 -0.142643 -0.352052 -0.331919 0.205245 0.248558 0.186531 0.179711 0.224466 0.269277 0.265655 0.348506 0.351762 0.00000 -9.92558 -0.93030 -0.90291 -0.81543 -0.67539 -0.60573 -0.52315 -0.47395 -0.45702 -0.42657 -0.40628 -0.40078 -0.35351 -0.33934 -0.33045 -0.28204 -0.25597 -0.22320 -0.20844 -0.19278 0.02638 0.05241 0.09104 0.11059 0.11766 0.13250 0.13489 0.14454 0.16063 0.17191 0.20042 0.21168 0.21871 0.22888 0.28084 0.32288 0.34503 0.35428 0.37315 0.38483 0.41806 0.43827 0.46205 0.49248 0.56836 0.63273 0.64931 0.71292 0.73967 0.78191 0.80720 0.86963 0.89271 0.91553 0.94167 0.94801 0.96389 0.99630 1.04017 1.08415 1.11621 1.14119 1.20187 1.27976 1.40321 1.62531 1.67946 22.45889 22.57403 22.62945 31.45426 41.47066 41.51554 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 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 -18.76361 -18.72888 -13.99718 -9.94736 -9.93577 -9.92558 -0.93030 -0.90291 -0.81543 -0.67539 -0.60573 -0.52315 -0.47395 -0.45702 -0.42657 -0.40628 -0.40078 -0.35351 -0.33934 -0.33045 -0.28204 -0.25597 -0.22320 -0.20844 -0.19278 0.02638 0.05241 0.09104 0.11059 0.11766 0.13250 0.13489 0.14454 0.16063 0.17191 0.20042 0.21168 0.21871 0.22888 0.28084 0.32288 0.34503 0.35428 0.37315 0.38483 0.41806 0.43827 0.46205 0.49248 0.56836 0.63273 0.64931 0.71292 0.73967 0.78191 0.80720 0.86963 0.89271 0.91553 0.94167 0.94801 0.96389 0.99630 1.04017 1.08415 1.11621 1.14119 1.20187 1.27976 1.40321 1.62531 1.67946 22.45889 22.57403 22.62945 31.45426 41.47066 41.51554 0.00000 0.58058 0.00000 0.00000 0.00000 0.00000 -0.01362 -0.12087 0.03382 0.02476 0.03016 -0.01062 -0.00845 0.01268 -0.01031 0.01105 0.02024 0.01630 0.01317 0.00151 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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 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 H 1S|2S|8 H 1S|2S|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 1.13236 0.85950 0.94605 0.90741 1.24990 1.13079 1.05530 0.46098 0.37600 0.32576 1.13236 0.85951 0.94445 0.91655 1.06448 1.24677 1.12443 0.29429 0.44779 0.42660 1.15931 0.83121 0.82554 0.79627 0.98981 1.00676 1.07805 0.27448 0.32180 0.37437 1.17440 0.81416 0.73775 0.54149 0.83681 0.83920 0.90187 0.03985 0.06411 0.17855 1.17442 0.81423 0.74405 0.60008 0.89538 0.90365 0.78293 0.19228 0.13036 0.06880 1.17442 0.81424 0.74452 0.61462 0.80131 0.89638 0.88151 0.08263 0.17486 0.14369 0.51338 0.26104 0.51302 0.25749 0.51609 0.30192 0.51599 0.30463 0.51006 0.26788 0.49949 0.20825 0.49918 0.21804 0.46858 0.17461 0.48915 0.15978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C H H H H H H H H H -0.444043 -0.457223 -0.657609 -0.128191 -0.306185 -0.328185 0.225586 0.229491 0.181999 0.179374 0.222064 0.292263 0.282776 0.356812 0.351072 0.00000 -4.29651901e-01 1.29847481e+00 -6.80451413e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0921 3.3004 -0.1730 3.4807 -35.9836 -36.3434 -37.1578 6.4441 7.1496 -1.4257 0.5113 0.1515 -0.6629 6.4441 7.1496 -1.4257 -17.3349 8.2424 -3.5292 -5.8003 0.6387 -8.4653 0.9023 -0.9432 1.1791 -2.1271 -374.1522 -224.2057 -113.0657 46.5070 36.8035 28.6995 -8.4355 5.4139 5.5458 -112.3897 -90.0458 -60.6883 6.5969 10.9630 3.5297 0 -324.4911706 2.262E-9 6.2E-5 0.3801664,0.1126576,-0.492824,4.7910533,5.3155403,-1.0599743 C01 [X(C3H9N1O2)] -0.4296519 1.2984748 -0.0680451 @ 0.000064251 -0.000020536 -0.000052563 -0.000140090 -0.000045193 0.000099067 -0.000127996 -0.000038609 0.000032590 0.000138885 0.000039896 -0.000098870 -0.000044823 0.000112745 0.000126332 0.000171274 0.000032925 -0.000054994 -0.000047364 0.000010805 -0.000007424 -0.000022437 0.000018107 0.000048185 -0.000023231 -0.000064545 -0.000005569 0.000011873 -0.000029235 -0.000018105 -0.000041904 0.000015713 -0.000017152 0.000028976 -0.000020573 -0.000037669 0.000028594 0.000004953 0.000003579 -0.000023446 -0.000002905 -0.000035033 0.000027438 -0.000013549 0.000017627 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/rA:15OONCCCHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s5;s5;s6;s6;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000068294 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.0376 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/rA:15OONCCCHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s5;s5;s6;s6;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16431.inp" -scrdir="/scratch/" chk=000068294-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 000068294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 (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| 0.000172 0.000069 0.016137 0.004765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.607814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 261.5834767173 78 180 78 25 25 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/rA:15OONCCCHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s5;s5;s6;s6;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.850360 0.000000 2.716010 3.710513 0.000000 2.457061 2.401539 1.488864 0.000000 1.462346 3.026009 2.441749 1.550897 0.000000 3.046669 1.469789 2.463681 1.538104 2.540567 0.000000 3.412412 2.482702 2.188676 1.111901 2.188867 2.146521 0.000000 2.085402 2.643040 3.397635 2.189340 1.102068 2.693710 2.591040 0.000000 2.128927 3.899801 2.802020 2.193273 1.113016 3.495107 2.462726 1.803289 0.000000 3.937619 2.128861 2.636646 2.186572 3.499054 1.112964 2.579416 3.772608 4.350148 0.000000 2.625323 2.146714 2.789614 2.171786 2.669010 1.109310 3.059150 2.804540 3.745623 1.813630 0.000000 3.169657 4.479835 1.026261 2.119433 2.791983 3.380052 2.480035 3.828452 2.736642 3.552619 3.769745 0.000000 3.539110 3.922501 1.025535 2.129600 3.349897 2.582562 2.685615 4.202718 3.801383 2.311726 2.941765 1.694384 0.000000 1.005661 4.139416 2.060389 2.366297 1.953909 3.027511 3.395039 2.835420 2.500115 3.687901 2.641284 2.525504 2.807364 0.000000 4.365605 0.988774 4.461470 3.261163 3.773949 2.028038 3.457194 3.280694 4.729635 2.516417 2.336590 5.313228 4.573224 4.689824 0.000000 C3H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/rA:15OONCCCHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s5;s5;s6;s6;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;; 4.6636735 2.5721333 2.0052695 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= 1485 NPrTT= 7413 LenC2= 1467 LenP2D= 5647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.45D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -324.343250952498 -324.361922581919 -0.018671629421 -324.485522337904 -0.123599755985 -324.488859308714 -0.003336970810 -324.491089117286 -0.002229808573 -324.491160164731 -0.000071047444 -324.491163550133 -0.000003385402 -324.491163656415 -0.000000106282 -324.491133361779 0.000030294636 -324.491133421239 -0.000000059460 -324.491133421184 0.000000000056 -324.491133422073 -0.000000000889 -324.491133422143 -0.000000000070 -324.491133422150 -0.000000000006 -324.491133422152 -0.000000000003 -324.491133422 15 3.229824614736e+02 -1.284011427727e+03 3.749543561137e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684633. IVT= 37900 IEndB= 37900 NGot= 939524096 MDV= 934738376 LenX= 934738376 LenY= 934731851 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= 3081 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5673677. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.76D-15 2.08D-09 XBig12= 3.87D+01 1.59D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.76D-15 2.08D-09 XBig12= 3.06D+00 2.51D-01. 45 vectors produced by pass 2 Test12= 2.76D-15 2.08D-09 XBig12= 3.28D-03 1.03D-02. 45 vectors produced by pass 3 Test12= 2.76D-15 2.08D-09 XBig12= 7.60D-07 1.17D-04. 20 vectors produced by pass 4 Test12= 2.76D-15 2.08D-09 XBig12= 1.88D-11 5.54D-07. 2 vectors produced by pass 5 Test12= 2.76D-15 2.08D-09 XBig12= 4.77D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 202 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 49.868 2.751 47.607 1.237 -1.879 43.794 70.772 4.750 71.723 -2.018 -2.613 70.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT193S Thu Jun 1 14:46:33 2017 -18.76360 -18.72888 -13.99717 -9.94735 -9.93576 -9.92557 -0.93029 -0.90291 -0.81542 -0.67539 -0.60573 -0.52315 -0.47394 -0.45701 -0.42657 -0.40627 -0.40078 -0.35350 -0.33934 -0.33045 -0.28204 -0.25597 -0.22320 -0.20843 -0.19278 0.02639 0.05242 0.09105 0.11059 0.11766 0.13250 0.13489 0.14454 0.16063 0.17191 0.20043 0.21168 0.21872 0.22888 0.28084 0.32290 0.34503 0.35428 0.37314 0.38483 0.41807 0.43828 0.46206 0.49249 0.56836 0.63274 0.64932 0.71293 0.73967 0.78192 0.80721 0.86963 0.89271 0.91554 0.94167 0.94801 0.96389 0.99630 1.04018 1.08415 1.11622 1.14119 1.20187 1.27976 1.40321 1.62531 1.67946 22.45890 22.57403 22.62945 31.45427 41.47066 41.51553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C H H H H H H H H H -0.444059 -0.457232 -0.657592 -0.128101 -0.306115 -0.328223 0.225553 0.229465 0.181978 0.179384 0.222059 0.292251 0.282763 0.356800 0.351069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O N C C C -0.087259 -0.106163 -0.082578 0.097452 0.105327 0.073221 0.00000 -4.64697542e-01 1.28764252e+00 -3.54993424e-02 4.98682123e+01 2.75125058e+00 4.76073076e+01 1.23738679e+00 -1.87936584e+00 4.37944890e+01 -26.7798 -22.8571 -12.8443 0.0003 0.0006 0.0008 90.9369 142.4633 206.4113 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 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 90.8785 142.4423 206.3924 244.7837 264.3436 275.2551 375.8256 462.9748 630.9149 664.5934 749.9176 822.8488 932.7119 952.3719 980.9287 1001.1198 1036.7317 1116.4353 1133.3955 1171.8596 1216.4137 1262.7330 1289.9608 1322.2753 1375.4465 1395.9521 1416.7474 1477.5431 1480.8889 1637.4407 2928.8618 2932.8877 2960.8089 3012.3995 3084.3306 3320.1959 3448.0855 3570.3279 3589.6514 4.5512 2.4088 1.1176 2.3462 3.2093 1.2925 2.2682 3.3514 2.3906 1.1764 1.4112 2.9578 1.7335 2.4091 3.3847 2.6048 2.1259 1.7455 1.2224 1.1078 1.1078 1.2966 1.3233 1.3734 1.4280 1.2642 1.5679 1.0817 1.0792 1.0942 1.0625 1.0702 1.0833 1.1011 1.0929 1.0636 1.0456 1.0971 1.0668 0.0221 0.0288 0.0280 0.0828 0.1321 0.0577 0.1888 0.4232 0.5607 0.3061 0.4676 1.1799 0.8885 1.2874 1.9189 1.5381 1.3462 1.2819 0.9252 0.8963 0.9658 1.2180 1.2973 1.4147 1.5918 1.4515 1.8541 1.3914 1.3944 1.7286 5.3700 5.4239 5.5950 5.8869 6.1259 6.9079 7.3242 8.2394 8.0990 5.0194 54.7044 114.1501 9.0682 12.6592 9.6562 1.4545 14.4112 63.7168 129.5941 187.9169 25.3404 21.0364 20.3856 27.8332 75.6032 14.3400 9.4459 42.9740 14.7053 9.6114 14.1505 28.2427 6.4677 1.8973 58.3145 2.1292 5.9224 5.2782 59.4881 133.1789 32.4138 69.4475 48.6420 23.2345 57.5277 0.2193 2.6783 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