Gaussian 09 GINC-KIMIK2035 CBGUSER 000078362 EM64L-G09RevD.01 13-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 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:14O1O1N1N1C3C3C3C3C3C3C2C2HH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12142.inp" -scrdir="/scratch/" chk=000078362.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 000078362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 12 12 12 12 12 12 12 12 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 5 5 6 6 7 8 9 9 10 7 8 11 12 6 7 11 8 12 9 10 10 13 14 1.2277 1.2277 1.1601 1.16 1.3451 1.4909 1.4286 1.4909 1.4288 1.4746 1.4746 1.3317 1.0842 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 1 1 5 2 2 6 7 7 10 8 8 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 11 11 8 12 12 5 9 9 6 10 10 10 13 13 9 14 14 120.6724 121.7053 117.6223 120.6817 121.7009 117.6173 121.9701 120.0601 117.9698 121.9744 120.0654 117.9602 121.354 117.7525 120.8935 121.3619 117.7465 120.8917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 3 4 3 4 11 12 11 12 5 6 5 6 4 3 4 3 -1 -1 -2 -2 179.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0089 180.0026 179.9958 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 7 7 11 11 6 6 11 11 5 5 12 12 1 1 5 5 2 2 6 6 7 7 13 13 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 8 12 8 12 1 9 1 9 2 10 2 10 10 13 10 13 9 14 9 14 8 14 8 14 0.028 -179.9866 -179.9536 0.0319 179.9243 -0.0713 -0.0934 179.9109 179.9628 0.0254 -0.0232 -179.9606 -179.9339 0.055 0.0619 -179.9493 -179.9742 0.0281 -0.0356 179.9667 -0.0091 179.9885 -179.9976 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 2926 NPrTT= 15834 LenC2= 2751 LenP2D= 10258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.62D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00990 0.00994 0.00996 0.01642 0.01664 0.01709 0.01710 0.01712 0.02003 0.02028 0.02212 0.02377 0.07078 0.15848 0.16000 0.18953 0.22434 0.24815 0.25000 0.25000 0.25002 0.25205 0.30651 0.32319 0.33382 0.34645 0.35483 0.35630 0.40887 0.41181 0.53286 0.63377 0.76841 0.92046 1.13975 1.27787 RFO step: Lambda=-2.04846244D-07. 1 2 0.00028587 0.00000012 0.00000012 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.39167 2.39167 2.25907 2.25907 2.62271 2.85656 2.70928 2.85656 2.70928 2.80357 2.80357 2.58053 2.06932 2.06932 2.10676 2.13387 2.04256 2.10676 2.13386 2.04257 2.10841 2.12521 2.04957 2.10840 2.12521 2.04957 2.12686 2.01952 2.13681 2.12685 2.01951 2.13682 3.15140 3.15168 3.14170 3.14176 0.00004 -3.14155 3.14158 -0.00001 -3.14149 -0.00008 0.00015 3.14156 -3.14157 0.00000 0.00002 -3.14159 3.14149 -0.00013 0.00008 -3.14154 3.14157 -0.00004 0.00000 3.14158 -0.00004 3.14157 3.14158 -0.00001 0.00022 0.00022 -0.00001 -0.00001 0.00011 -0.00007 0.00005 -0.00007 0.00005 0.00004 0.00004 0.00014 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00014 0.00002 0.00002 0.00005 -0.00010 -0.00007 -0.00010 -0.00008 -0.00016 -0.00016 -0.00002 -0.00003 -0.00003 -0.00009 0.00001 0.00008 -0.00009 0.00001 0.00008 -0.00009 -0.00007 0.00016 -0.00009 -0.00007 0.00016 -0.00007 0.00000 0.00006 -0.00007 0.00000 0.00006 0.00039 0.00026 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00019 0.00019 -0.00002 -0.00002 0.00016 -0.00020 0.00015 -0.00020 0.00016 0.00019 0.00019 0.00024 0.00006 0.00006 0.00007 -0.00012 0.00005 0.00007 -0.00011 0.00005 0.00006 -0.00002 -0.00003 0.00006 -0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00034 -0.00032 -0.00057 -0.00091 -0.00011 -0.00007 0.00000 0.00005 -0.00031 0.00024 -0.00042 0.00014 -0.00007 -0.00003 -0.00011 -0.00007 0.00031 0.00038 -0.00025 -0.00019 0.00007 0.00010 0.00003 0.00006 0.00012 0.00008 0.00005 0.00002 0.00033 0.00033 -0.00001 0.00000 0.00021 -0.00031 0.00008 -0.00030 0.00008 0.00003 0.00003 0.00022 0.00003 0.00003 -0.00002 -0.00011 0.00013 -0.00003 -0.00010 0.00013 -0.00003 -0.00010 0.00013 -0.00003 -0.00010 0.00013 -0.00010 0.00003 0.00007 -0.00010 0.00003 0.00007 0.00072 -0.00006 -0.00055 -0.00087 -0.00012 -0.00008 0.00000 0.00004 -0.00030 0.00027 -0.00042 0.00016 -0.00007 -0.00003 -0.00011 -0.00007 0.00031 0.00038 -0.00028 -0.00021 0.00007 0.00010 0.00004 0.00007 0.00013 0.00009 0.00005 0.00002 2.39200 2.39200 2.25907 2.25907 2.62292 2.85626 2.70936 2.85626 2.70936 2.80360 2.80360 2.58075 2.06936 2.06936 2.10673 2.13376 2.04269 2.10673 2.13377 2.04269 2.10837 2.12511 2.04970 2.10837 2.12511 2.04970 2.12675 2.01955 2.13689 2.12676 2.01954 2.13689 3.15212 3.15162 3.14115 3.14089 -0.00008 3.14155 3.14158 0.00003 3.14139 0.00020 -0.00027 -3.14147 3.14155 -0.00003 -0.00008 3.14152 -3.14139 0.00025 -0.00020 3.14144 -3.14155 0.00006 0.00003 -3.14154 0.00009 -3.14153 -3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000051 0.001162 0.000286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.586910e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 6 7 8 9 9 10 7 8 11 12 6 7 11 8 12 9 10 10 13 14 1.2656 1.2656 1.1954 1.1954 1.3879 1.5116 1.4337 1.5116 1.4337 1.4836 1.4836 1.3656 1.095 1.095 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 6 6 7 5 5 8 1 1 5 2 2 6 7 7 10 8 8 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 11 11 8 12 12 5 9 9 6 10 10 10 13 13 9 14 14 120.7083 122.2619 117.0298 120.7082 122.2614 117.0304 120.8027 121.7654 117.4319 120.8025 121.7656 117.432 121.8599 115.7098 122.4304 121.8598 115.7096 122.4306 -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 A19 A20 A21 3 4 3 11 12 11 5 6 5 4 3 4 -1 -1 -2 180.5619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5782 180.006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 11 11 6 6 11 11 5 5 12 12 1 1 5 5 2 2 6 6 7 7 13 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 8 12 8 12 1 9 1 9 2 10 2 10 10 13 10 13 9 14 9 14 8 14 8 0.0022 180.0024 179.9995 -0.0004 180.006 -0.0044 0.0086 -180.0018 180.0015 0.0001 0.0014 180.0 -180.0061 -0.0073 0.0044 180.0033 -180.0016 -0.0021 -0.0002 -180.0008 -0.0022 -180.0015 -180.0009 -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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:14O1O1N1N1C3C3C3C3C3C3C2C2HH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.321202 0.000000 3.568264 5.862200 0.000000 5.862350 3.567932 4.065802 0.000000 2.380818 3.581407 2.588649 3.488681 0.000000 3.581273 2.380882 3.488498 2.588742 1.345100 0.000000 1.227693 4.093917 3.536027 4.915037 1.490902 2.465385 0.000000 4.093874 1.227736 4.914917 3.535828 2.465478 1.490879 2.866401 0.000000 2.344170 3.547175 4.937005 5.457867 2.541505 2.872335 1.474555 2.447852 0.000000 3.546977 2.344328 5.457785 4.936886 2.872329 2.541415 2.447697 1.474623 1.331700 0.000000 2.812245 4.801723 1.160064 3.594563 1.428586 2.422796 2.497728 3.794502 3.832503 4.298669 0.000000 4.801779 2.812324 3.594246 1.159956 2.422920 1.428786 3.794607 2.497813 4.298876 3.832610 2.846701 0.000000 2.596447 4.444468 5.732008 6.541899 3.515223 3.955417 2.199742 3.442078 1.084249 2.105170 4.691642 5.382691 0.000000 4.444330 2.596552 6.541867 5.731838 3.955463 3.515168 3.441986 2.199779 2.105196 1.084302 5.382536 4.691759 2.445101 0.000000 1.1772905 1.0877280 0.5653694 -10.05622 -10.02572 -10.02514 -9.98976 -9.98972 -9.97918 -9.97852 -1.03977 -1.03778 -0.90302 -0.89469 -0.85751 -0.79636 -0.71991 -0.65824 -0.63842 -0.55597 -0.53285 -0.52374 -0.47870 -0.46766 -0.43009 -0.42559 -0.41642 -0.41451 -0.39396 -0.36526 -0.35345 -0.34626 -0.34172 -0.34021 -0.32009 -0.30724 -0.27266 -0.26649 -0.20981 -0.13703 -0.08894 -0.06062 -0.03579 -0.01567 -0.00296 0.05303 0.07314 0.09379 0.10127 0.12241 0.13317 0.14242 0.15097 0.19067 0.19262 0.21734 0.22066 0.24087 0.25770 0.26402 0.26877 0.28876 0.29500 0.31294 0.31576 0.32292 0.32409 0.33292 0.33829 0.37416 0.37581 0.39596 0.39853 0.40322 0.43986 0.44452 0.45985 0.48192 0.51083 0.51623 0.51922 0.55538 0.56151 0.60190 0.60302 0.62357 0.64674 0.67896 0.72936 0.73321 0.77178 0.77688 0.78239 0.80473 0.83947 0.85740 0.86803 0.90616 0.94189 1.01078 1.03960 1.04383 1.07726 1.10784 1.11981 1.26918 1.33291 1.39298 1.57928 1.69558 22.18350 22.45293 22.51433 22.51578 22.57324 22.59726 22.66175 22.70769 31.43450 31.48003 41.46661 41.51000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82296 -18.82295 -14.06179 -14.06176 -10.05625 -10.05622 -10.02572 -10.02514 -9.98976 -9.98972 -9.97918 -9.97852 -1.03977 -1.03778 -0.90302 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 1.13254 0.85908 0.98444 0.85301 1.08660 1.37426 0.90648 0.18080 0.42328 0.31529 1.13254 0.85908 0.98444 0.85303 1.08660 1.37420 0.90649 0.18085 0.42323 0.31530 1.16045 0.82952 0.95823 0.76670 0.89170 1.02418 0.79096 0.17481 0.15122 0.19093 1.16045 0.82952 0.95821 0.76661 0.89218 1.02379 0.79099 0.17469 0.15127 0.19090 1.17433 0.81371 0.76272 0.44348 0.94268 0.89961 0.78430 -0.19492 -0.01216 0.18834 1.17433 0.81371 0.76271 0.44366 0.94259 0.89960 0.78428 -0.19479 -0.01226 0.18835 1.17449 0.81372 0.79383 0.34169 0.87976 0.93135 0.71544 0.08194 0.09431 0.16640 1.17449 0.81372 0.79382 0.34170 0.87980 0.93129 0.71543 0.08196 0.09439 0.16640 1.17441 0.81396 0.76621 0.52451 0.95709 0.93596 0.72587 0.01588 0.13293 0.20939 1.17441 0.81396 0.76621 0.52455 0.95698 0.93604 0.72585 0.01557 0.13312 0.20940 1.17446 0.81362 0.77874 0.26593 0.85599 0.91513 0.81491 0.21075 0.15908 0.19168 1.17446 0.81362 0.77872 0.26602 0.85623 0.91489 0.81492 0.21056 0.15932 0.19167 0.51078 0.20314 0.51077 0.20320 0.0050 5.4620 -0.0016 5.4620 -88.1868 -69.5510 -63.9211 0.0135 -0.0051 -0.0096 -14.3005 4.3353 9.9652 0.0135 -0.0051 -0.0096 0.0264 68.8616 0.0097 0.0419 9.7772 -0.0136 -0.0039 -4.4206 -0.0099 -0.0226 -1340.2892 -1158.2618 -61.6175 -0.0708 -0.0550 0.1669 -0.0950 0.0047 0.0196 -461.5308 -190.3118 -205.2334 -0.0386 0.0286 -0.0163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:14O1O1N1N1C3C3C3C3C3C3C2C2HH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.462990 0.000000 3.573638 5.982843 0.000000 5.982958 3.573414 4.214726 0.000000 2.417890 3.664444 2.629107 3.572405 0.000000 3.664447 2.417885 3.572307 2.629102 1.387881 0.000000 1.265618 4.197375 3.574610 5.013410 1.511629 2.520705 0.000000 4.197373 1.265619 5.013342 3.574484 2.520702 1.511626 2.931757 0.000000 2.404115 3.638654 4.984546 5.531780 2.559762 2.906478 1.483586 2.490885 0.000000 3.638651 2.404119 5.531797 4.984455 2.906477 2.559762 2.490884 1.483588 1.365555 0.000000 2.817691 4.887009 1.195449 3.705450 1.433689 2.471020 2.512027 3.855707 3.851174 4.337840 0.000000 4.887005 2.817695 3.705231 1.195448 2.471011 1.433687 3.855703 2.512030 4.337839 3.851176 2.918446 0.000000 2.626425 4.557889 5.762083 6.626183 3.531305 3.999423 2.193096 3.500921 1.095039 2.160480 4.700161 5.431804 0.000000 4.557887 2.626427 6.626197 5.761946 3.999422 3.531302 3.500922 2.193095 2.160482 1.095039 5.431804 4.700162 2.540042 0.000000 1.1658460 1.0277676 0.5462305 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 15834 LenC2= 2745 LenP2D= 10194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.89D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -564.992453419038 -564.957707784725 0.034745634313 -565.119227501225 -0.161519716500 -563.507739768717 1.611487732508 -565.086684332937 -1.578944564220 -565.152284598477 -0.065600265540 -565.179424201922 -0.027139603445 -565.183076251941 -0.003652050019 -565.183665239152 -0.000588987211 -565.183700548794 -0.000035309642 -565.183710804692 -0.000010255898 -565.183721872084 -0.000011067392 -565.183720696383 0.000001175702 -565.183722124982 -0.000001428599 -565.183722117871 0.000000007110 -565.183722148633 -0.000000030761 -565.183722156135 -0.000000007502 -565.183722157224 -0.000000001089 -565.183722157242 -0.000000000018 -565.183722157247 -0.000000000005 -565.183722157 20 5.633916613212e+02 -2.476878810931e+03 7.692061885856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95293946e-03 2.14893370e+00 -6.19615295e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 6 6 6 6 6 6 6 6 1 1 0.055673494 -0.004359527 0.000045310 -0.055593299 -0.004266483 0.000021452 0.040570928 -0.065267454 -0.000049043 -0.040826083 -0.065419494 0.000004239 0.029700717 -0.006170661 -0.000035086 -0.029794080 -0.006280256 0.000040378 -0.032297091 0.010594907 -0.000039356 0.032305991 0.010569393 -0.000081872 0.020170080 0.000871276 -0.000001802 -0.020243786 0.000941386 0.000036612 -0.034897331 0.060740808 0.000071427 0.035205460 0.061023927 -0.000008889 0.008028871 0.003518873 0.000000131 -0.008003871 0.003503306 -0.000003501 0.065419494 0.028064495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -565.197110352052 -565.197301556429 -0.000191204377 -565.197217380058 0.000084176371 -565.197314159961 -0.000096779903 -565.197316202778 -0.000002042817 -565.197317885124 -0.000001682347 -565.197332392861 -0.000014507737 -565.197332481170 -0.000000088309 -565.197332291822 0.000000189348 -565.197332502001 -0.000000210180 -565.197332503095 -0.000000001093 -565.197332503476 -0.000000000382 -565.197332503498 -0.000000000022 -565.197332503516 -0.000000000018 -565.197332504 14 5.625033535532e+02 -2.456143795353e+03 7.594211456830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826762 -18.826760 -14.068308 -14.068304 -10.061626 -10.061599 -10.031860 -10.031472 -9.996246 -9.996211 -9.990181 -9.989699 -1.019962 -1.017956 -0.889696 -0.881394 -0.845862 -0.789129 -0.720665 -0.662314 -0.630970 -0.551034 -0.534184 -0.518382 -0.478070 -0.457436 -0.429103 -0.416124 -0.414922 -0.414353 -0.385933 -0.358347 -0.347606 -0.346145 -0.343269 -0.338392 -0.317641 -0.300791 -0.273976 -0.269565 -0.217050 -0.147575 -0.098452 -0.071665 -0.051223 -0.027808 -0.014979 0.048394 0.070833 0.076283 0.089583 0.105842 0.119539 0.136491 0.141683 0.187063 0.194646 0.203279 0.215827 0.241902 0.253162 0.257041 0.259917 0.290186 0.290687 0.301610 0.307339 0.318685 0.319828 0.330320 0.334593 0.348177 0.372725 0.386467 0.395997 0.397234 0.416108 0.436854 0.444942 0.450220 0.476696 0.511104 0.513527 0.548885 0.553262 0.585679 0.598443 0.615114 0.639322 0.672225 0.705297 0.726231 0.765457 0.767889 0.777674 0.795526 0.803767 0.826903 0.848730 0.887335 0.931509 0.997339 1.025785 1.049249 1.063127 1.094569 1.117554 1.260598 1.322764 1.374507 1.584391 1.678192 22.176536 22.449194 22.493274 22.500819 22.566517 22.573112 22.637465 22.676016 31.418630 31.461188 41.463105 41.498811 29.116362 29.116901 22.047535 22.048161 15.953474 15.956477 15.953112 15.953988 15.945520 15.949154 15.952922 15.955006 2.603947 2.645215 2.124727 2.264045 1.768065 1.675535 1.869678 1.657508 1.511463 1.716510 1.708251 1.519265 1.387669 1.156817 2.299889 1.589182 2.178685 1.613271 1.379406 1.473298 1.886469 1.987544 1.680360 1.591889 1.669350 1.527790 2.421022 2.396216 2.001649 1.628332 2.031646 1.900856 1.954295 1.878970 1.975698 2.050324 1.198412 2.296545 1.853226 2.062251 1.890588 1.456348 1.553794 1.309792 1.226939 2.130840 1.328676 1.270578 2.127907 2.205023 1.254981 1.556030 1.387429 2.244453 2.106995 1.302353 1.426612 1.788222 1.878123 2.537643 1.439942 1.704485 1.369220 1.453942 2.098403 3.220390 1.648144 1.772151 3.217691 1.838301 1.664262 2.064582 2.226929 2.283941 1.929235 1.967404 1.949555 2.350831 2.513701 2.553566 2.446553 3.105870 2.063391 2.531786 4.009526 3.561979 2.884927 2.960163 2.801561 3.185007 3.345866 3.012591 2.979112 2.593411 3.192844 3.866745 2.946853 3.877726 5.137275 5.202659 57.420393 57.404671 57.413686 57.387526 57.398785 57.418787 57.395397 57.386867 80.060834 80.056472 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71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 1.13262 0.85902 0.98807 0.86902 1.05984 1.37077 0.90486 0.19635 0.43006 0.32329 1.13262 0.85902 0.98807 0.86903 1.05986 1.37075 0.90486 0.19637 0.43004 0.32329 1.16054 0.82948 0.96507 0.78528 0.88515 1.00010 0.78366 0.18512 0.16121 0.20257 1.16054 0.82948 0.96507 0.78528 0.88555 0.99970 0.78366 0.18502 0.16130 0.20257 1.17440 0.81377 0.76059 0.47590 0.92385 0.89018 0.77789 -0.19438 -0.02889 0.19809 1.17440 0.81377 0.76059 0.47590 0.92379 0.89024 0.77789 -0.19426 -0.02902 0.19809 1.17457 0.81377 0.79195 0.37323 0.86591 0.91885 0.70424 0.06955 0.09571 0.17581 1.17457 0.81377 0.79195 0.37323 0.86596 0.91880 0.70425 0.06955 0.09572 0.17581 1.17446 0.81400 0.76566 0.54561 0.94198 0.92955 0.71850 0.01622 0.12476 0.21334 1.17446 0.81400 0.76566 0.54561 0.94187 0.92967 0.71851 0.01603 0.12495 0.21334 1.17452 0.81369 0.78177 0.29954 0.84490 0.90108 0.80167 0.20581 0.15074 0.19607 1.17452 0.81369 0.78177 0.29954 0.84513 0.90086 0.80167 0.20560 0.15096 0.19608 0.50540 0.21364 0.50540 0.21364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C H H -0.133899 -0.133898 0.041823 0.041835 0.208601 0.208622 0.016410 0.016394 -0.244103 -0.244101 -0.169800 -0.169815 0.280965 0.280965 0.00000 1.78193097e-03 2.17784930e+00 -3.43949811e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0045 5.5355 -0.0009 5.5355 -89.2838 -69.1549 -64.6615 0.0156 0.0008 0.0002 -14.9171 5.2119 9.7052 0.0156 0.0008 0.0002 0.0258 69.1688 0.0293 0.0355 11.2047 0.0110 -0.0042 -4.3326 -0.0035 -0.0016 -1424.7827 -1169.8442 -63.1821 -0.0174 0.0061 0.2037 0.0800 0.0025 0.0936 -475.6843 -202.2807 -208.9405 0.0445 0.0071 -0.0070 0 -565.1973325 7.17E-9 9.123E-5 -11.0904824,3.8748864,7.215596,0.0116125,0.0005746,0.000148 C01 [X(C8H2N2O2)] 0.0017819 2.1778493 -0.0003439 @ 0.000218724 0.000002891 0.000007697 -0.000216742 0.000004681 -0.000001310 0.000009338 0.000017020 0.000003653 -0.000003327 0.000010122 -0.000005561 0.000152021 0.000124446 0.000013373 -0.000140251 0.000114857 -0.000006812 -0.000245492 -0.000109077 -0.000022737 0.000240200 -0.000108633 0.000003989 0.000116590 0.000031704 0.000008337 -0.000115412 0.000031188 -0.000001619 -0.000009447 -0.000077856 -0.000008290 -0.000006260 -0.000066160 0.000010157 0.000011448 0.000012440 0.000000052 -0.000011390 0.000012377 -0.000000930 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:14O1O1N1N1C3C3C3C3C3C3C2C2HH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000078362 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C8H2N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:14O1O1N1N1C3C3C3C3C3C3C2C2HH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3594.inp" -scrdir="/scratch/" chk=000078362-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 000078362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 12 12 12 12 12 12 12 12 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000246 0.000091 0.000361 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.972475e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.0219629427 124 296 124 40 40 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:14O1O1N1N1C3C3C3C3C3C3C2C2HH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.462990 0.000000 3.573638 5.982843 0.000000 5.982957 3.573414 4.214726 0.000000 2.417889 3.664444 2.629108 3.572405 0.000000 3.664447 2.417884 3.572308 2.629102 1.387881 0.000000 1.265617 4.197374 3.574610 5.013410 1.511629 2.520705 0.000000 4.197373 1.265619 5.013343 3.574485 2.520702 1.511626 2.931757 0.000000 2.404115 3.638654 4.984547 5.531780 2.559762 2.906478 1.483587 2.490885 0.000000 3.638651 2.404119 5.531797 4.984455 2.906477 2.559762 2.490884 1.483588 1.365554 0.000000 2.817691 4.887009 1.195450 3.705450 1.433689 2.471020 2.512027 3.855707 3.851174 4.337840 0.000000 4.887005 2.817695 3.705232 1.195448 2.471012 1.433687 3.855704 2.512030 4.337839 3.851177 2.918447 0.000000 2.626425 4.557888 5.762083 6.626183 3.531305 3.999423 2.193096 3.500922 1.095039 2.160479 4.700161 5.431804 0.000000 4.557886 2.626427 6.626197 5.761946 3.999422 3.531302 3.500922 2.193095 2.160481 1.095039 5.431804 4.700163 2.540042 0.000000 C8H2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:14O1O1N1N1C3C3C3C3C3C3C2C2HH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;; 1.1658458 1.0277676 0.5462305 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= 2926 NPrTT= 15834 LenC2= 2745 LenP2D= 10194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.89D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -565.006854074889 -564.951770992848 0.055083082041 -565.131575926875 -0.179804934027 -564.976906509610 0.154669417264 -565.187409961720 -0.210503452109 -565.196663907824 -0.009253946104 -565.196829928575 -0.000166020751 -565.197301179627 -0.000471251053 -565.197316072142 -0.000014892515 -565.197317386602 -0.000001314459 -565.197332191217 -0.000014804615 -565.197329978918 0.000002212299 -565.197332444495 -0.000002465577 -565.197332464169 -0.000000019674 -565.197332490219 -0.000000026050 -565.197332498421 -0.000000008202 -565.197332499551 -0.000000001130 -565.197332499545 0.000000000006 -565.197332499559 -0.000000000014 -565.197332499565 -0.000000000006 -565.197332500 20 5.625033550556e+02 -2.456143792015e+03 7.594211415172e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 939524096 MDV= 909422578 LenX= 909422578 LenY= 909406761 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31055257. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.47D-15 2.22D-09 XBig12= 1.19D+03 2.38D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.47D-15 2.22D-09 XBig12= 4.72D+02 5.41D+00. 42 vectors produced by pass 2 Test12= 7.47D-15 2.22D-09 XBig12= 4.74D+00 3.88D-01. 42 vectors produced by pass 3 Test12= 7.47D-15 2.22D-09 XBig12= 1.14D-02 1.76D-02. 42 vectors produced by pass 4 Test12= 7.47D-15 2.22D-09 XBig12= 5.38D-06 3.58D-04. 15 vectors produced by pass 5 Test12= 7.47D-15 2.22D-09 XBig12= 7.27D-10 5.57D-06. 2 vectors produced by pass 6 Test12= 7.47D-15 2.22D-09 XBig12= 4.84D-13 1.67D-07. 2 vectors produced by pass 7 Test12= 7.47D-15 2.22D-09 XBig12= 5.36D-16 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 229 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.097 0.003 115.127 0.001 -0.013 38.523 570.548 0.034 224.131 0.010 -0.030 56.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT385.600S 2017-06-13T11:24:31.000+02:00 -18.82676 -18.82676 -14.06831 -14.06830 -10.06163 -10.06160 -10.03186 -10.03147 -9.99625 -9.99621 -9.99018 -9.98970 -1.01996 -1.01796 -0.88970 -0.88139 -0.84586 -0.78913 -0.72067 -0.66231 -0.63097 -0.55103 -0.53418 -0.51838 -0.47807 -0.45744 -0.42910 -0.41612 -0.41492 -0.41435 -0.38593 -0.35835 -0.34761 -0.34614 -0.34327 -0.33839 -0.31764 -0.30079 -0.27398 -0.26957 -0.21705 -0.14757 -0.09845 -0.07166 -0.05122 -0.02781 -0.01498 0.04839 0.07083 0.07628 0.08958 0.10584 0.11954 0.13649 0.14168 0.18706 0.19465 0.20328 0.21583 0.24190 0.25316 0.25704 0.25992 0.29019 0.29069 0.30161 0.30734 0.31869 0.31983 0.33032 0.33459 0.34818 0.37272 0.38647 0.39600 0.39723 0.41611 0.43685 0.44494 0.45022 0.47670 0.51110 0.51353 0.54888 0.55326 0.58568 0.59844 0.61511 0.63932 0.67223 0.70530 0.72623 0.76546 0.76789 0.77767 0.79553 0.80377 0.82690 0.84873 0.88733 0.93151 0.99734 1.02579 1.04925 1.06313 1.09457 1.11755 1.26060 1.32276 1.37451 1.58439 1.67819 22.17654 22.44919 22.49327 22.50082 22.56652 22.57311 22.63747 22.67602 31.41863 31.46119 41.46310 41.49881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C H H -0.133899 -0.133897 0.041823 0.041835 0.208600 0.208623 0.016409 0.016395 -0.244103 -0.244101 -0.169800 -0.169815 0.280965 0.280966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.133899 -0.133897 0.041823 0.041835 0.208600 0.208623 0.016409 0.016395 0.036862 0.036865 -0.169800 -0.169815 0.00000 3.08339292e-04 -2.17784960e+00 3.43811980e-04 1.53096917e+02 3.36468056e-03 1.15126565e+02 1.33494422e-03 -1.28962368e-02 3.85234909e+01 -10.3575 -8.1497 -0.0002 0.0007 0.0009 3.9430 67.1752 82.6622 111.4680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.1751 82.6619 111.4680 155.1194 166.9959 250.9139 323.8306 347.5654 348.0922 419.1730 433.1333 443.2420 499.3139 574.1302 604.5344 618.3998 637.7016 720.1410 825.6616 862.8530 913.1767 987.5143 1002.6250 1120.2780 1122.7390 1283.8302 1291.4006 1353.0021 1536.1402 1558.5378 1566.5014 1630.8737 2175.5260 2185.5889 3155.9013 3178.9946 13.6752 7.7331 13.6686 13.0287 9.7376 5.7630 7.2439 11.0623 14.5923 12.0366 12.4362 6.6068 12.1320 9.0294 4.6405 9.0024 2.9006 8.5795 8.1305 1.9103 8.8577 5.9956 1.3080 1.6664 4.6127 2.7914 4.3739 2.0056 12.4273 11.7442 10.1131 7.4511 12.6351 12.6327 1.0876 1.1009 0.0364 0.0311 0.1001 0.1847 0.1600 0.2138 0.4476 0.7874 1.0417 1.2461 1.3746 0.7648 1.7821 1.7536 0.9992 2.0284 0.6950 2.6215 3.2657 0.8379 4.3519 3.4449 0.7747 1.2322 3.4258 2.7107 4.2977 2.1632 17.2778 16.8077 14.6217 11.6764 35.2335 35.5537 6.3823 6.5550 0.0000 9.2357 1.0325 0.8467 8.7519 0.0000 0.0000 0.0181 10.6981 1.6800 0.2321 1.0847 0.0978 21.9046 1.3554 0.0000 5.8267 3.6870 0.0000 47.6101 0.2883 41.4300 0.0000 30.5422 11.1621 91.8315 41.8447 0.5303 4.3916 29.0677 191.7840 8.9573 11.6739 9.6963 0.0715 1.3184 8 8 7 7 6 6 6 6 6 6 6 6 1 1 0.00 0.00 -0.37 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