Gaussian 09 GINC-KIMIK2079 CBGUSER 000270865 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 98.037 0 1 AuxInfo=1/0/N:6,5,7,4,2,3,1/CRV:3.3,6.1/rA:14OOO1NCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11607.inp" -scrdir="/scratch/" chk=000270865.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 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 0 0 0 2 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 4 5 5 5 6 6 6 4 13 7 14 7 5 6 7 8 9 10 11 12 1.4268 1.0153 1.377 0.9951 1.2065 1.5025 1.4891 1.5094 1.1153 1.1165 1.1015 1.1068 1.1002 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 4 7 1 1 5 4 4 4 7 7 8 4 4 4 10 10 11 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 13 14 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 3 5 5 103.2485 112.8918 106.3621 104.0098 111.2061 107.2205 110.1878 113.4829 110.2914 108.7443 106.9152 108.7396 107.9449 115.1476 107.9223 109.6035 107.2435 120.1439 108.9379 130.8946 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 13 13 14 14 1 1 1 6 6 6 1 1 1 5 5 5 4 4 8 8 9 9 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 4 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 3 5 7 8 9 7 8 9 10 11 12 10 11 12 2 3 2 3 2 3 89.2963 -153.2001 -0.7896 -179.2067 -80.2468 159.7005 39.8501 167.1377 47.0849 -72.7655 173.9271 57.091 -62.6613 -71.9786 171.1853 51.433 -140.7186 41.0922 -20.732 161.0788 96.2076 -81.9816 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 65 100 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= 1596 NPrTT= 8169 LenC2= 1557 LenP2D= 5851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.20D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00511 0.00801 0.01916 0.02080 0.03987 0.04608 0.05773 0.06266 0.07033 0.07608 0.09558 0.13385 0.15133 0.15285 0.16015 0.16084 0.16964 0.17490 0.19489 0.23736 0.24212 0.27421 0.31668 0.31807 0.32226 0.32507 0.33141 0.33508 0.33679 0.35319 0.36533 0.45932 0.48076 0.48927 0.95343 RFO step: Lambda=-1.21645327D-06. 1 2 3 0.00144689 0.00000273 0.00000000 0.00000279 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.85736 1.88514 2.63940 1.88137 2.36191 2.80370 2.79924 2.87368 2.08900 2.10760 2.08731 2.07916 2.10265 1.76458 1.91509 1.85162 1.82041 1.95259 1.92678 1.90299 1.97090 1.89515 1.88524 1.88092 1.88972 1.88872 1.97244 1.90218 1.91067 1.89901 2.13818 1.92743 2.21749 1.54341 -2.67547 0.01948 -3.10879 -1.17773 3.02493 0.93468 3.13092 1.05039 -1.03986 -3.12789 1.09593 -1.00828 -1.13403 3.08979 0.98558 -2.92923 0.22644 -0.84395 2.31172 1.19127 -1.93624 -0.00016 0.00007 0.00029 0.00005 0.00032 -0.00012 -0.00023 -0.00007 -0.00007 0.00001 0.00004 0.00000 0.00003 0.00011 -0.00037 -0.00011 0.00012 0.00005 -0.00008 0.00005 0.00001 -0.00004 0.00001 0.00005 0.00006 -0.00001 0.00004 0.00000 -0.00008 -0.00002 -0.00005 0.00000 0.00005 -0.00001 0.00005 -0.00004 0.00004 0.00004 0.00011 0.00000 -0.00006 0.00000 -0.00010 0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00004 -0.00006 0.00002 -0.00001 0.00007 0.00006 -0.00021 0.00034 0.00015 0.00008 -0.00011 -0.00008 0.00007 0.00012 -0.00013 0.00003 -0.00015 0.00015 0.00038 -0.00041 0.00016 0.00044 0.00049 -0.00010 0.00053 -0.00048 -0.00019 -0.00039 0.00064 -0.00008 -0.00003 0.00012 0.00012 -0.00014 0.00002 -0.00049 0.00055 -0.00008 0.00077 0.00160 -0.00010 -0.00005 0.00145 0.00142 0.00056 0.00061 0.00058 -0.00028 0.00018 0.00010 0.00002 0.00083 0.00075 0.00067 -0.00144 -0.00138 -0.00097 -0.00091 -0.00053 -0.00046 -0.00106 0.00008 0.00072 -0.00001 0.00016 -0.00049 -0.00074 -0.00019 -0.00033 0.00006 0.00007 0.00010 0.00006 0.00042 -0.00222 -0.00059 0.00099 0.00031 -0.00057 -0.00008 0.00035 -0.00031 -0.00001 0.00063 0.00026 0.00012 0.00017 0.00014 -0.00059 -0.00009 0.00026 -0.00061 0.00033 0.00267 0.00323 -0.00100 -0.00006 -0.00147 -0.00069 -0.00165 -0.00246 -0.00169 -0.00265 0.00131 0.00093 0.00085 0.00132 0.00094 0.00086 -0.00019 0.00080 -0.00082 0.00017 -0.00025 0.00075 -0.00100 -0.00012 0.00106 0.00015 0.00023 -0.00060 -0.00082 -0.00012 -0.00021 -0.00007 0.00010 -0.00005 0.00020 0.00080 -0.00264 -0.00043 0.00143 0.00080 -0.00068 0.00045 -0.00013 -0.00050 -0.00040 0.00127 0.00018 0.00009 0.00029 0.00026 -0.00073 -0.00008 -0.00023 -0.00005 0.00026 0.00345 0.00483 -0.00110 -0.00010 -0.00001 0.00073 -0.00110 -0.00185 -0.00111 -0.00294 0.00149 0.00103 0.00087 0.00215 0.00169 0.00153 -0.00163 -0.00057 -0.00179 -0.00073 -0.00078 0.00028 2.85636 1.88502 2.64046 1.88151 2.36214 2.80310 2.79842 2.87357 2.08879 2.10753 2.08742 2.07911 2.10285 1.76538 1.91245 1.85119 1.82185 1.95339 1.92611 1.90344 1.97077 1.89464 1.88484 1.88218 1.88990 1.88881 1.97274 1.90244 1.90994 1.89894 2.13796 1.92738 2.21775 1.54686 -2.67064 0.01838 -3.10889 -1.17774 3.02566 0.93359 3.12906 1.04928 -1.04279 -3.12640 1.09695 -1.00741 -1.13188 3.09148 0.98712 -2.93087 0.22587 -0.84575 2.31099 1.19049 -1.93596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000101 0.003918 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.678580e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 4 5 5 5 6 6 6 4 13 7 14 7 5 6 7 8 9 10 11 12 1.5121 0.9976 1.3967 0.9956 1.2499 1.4837 1.4813 1.5207 1.1055 1.1153 1.1046 1.1002 1.1127 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 7 1 1 5 4 4 4 7 7 8 4 4 4 10 10 11 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 13 14 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 3 5 5 101.1028 109.7266 106.0901 104.302 111.8752 110.3966 109.033 112.9244 108.5838 108.0161 107.7686 108.2728 108.2154 113.0127 108.9869 109.4736 108.8053 122.5087 110.4336 127.0526 -DE/DX = 0.0001|-DE/DX = -0.0004|-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|-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 = -0.0001|-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 13 13 14 14 1 1 1 6 6 6 1 1 1 5 5 5 4 4 8 8 9 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 4 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 5 6 3 5 7 8 9 7 8 9 10 11 12 10 11 12 2 3 2 3 2 88.4309 -153.2934 1.116 -178.1204 -67.4789 173.3156 53.5535 179.3883 60.1827 -59.5793 -179.2149 62.792 -57.7702 -64.9749 177.0321 56.4698 -167.8327 12.9741 -48.355 132.4518 68.2547 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:6,5,7,4,2,3,1/CRV:3.3,6.1/rA:14OOO1NCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.288907 0.000000 2.996775 2.240571 0.000000 1.426809 3.523433 2.906591 0.000000 2.345415 2.350173 2.473515 1.502460 0.000000 2.298250 4.653211 4.379093 1.489112 2.468488 0.000000 2.968581 1.376960 1.206494 2.424541 1.509389 3.754787 0.000000 3.301362 2.394173 3.308441 2.158207 1.115306 2.632392 2.165589 0.000000 2.507898 2.910596 2.957333 2.200218 1.116535 2.883377 2.146631 1.793097 0.000000 3.265847 4.667148 4.819203 2.117734 2.800242 1.101538 4.038656 2.527186 3.402555 0.000000 2.484782 5.546649 4.944692 2.111388 3.408734 1.106770 4.532201 3.691601 3.812174 1.785681 0.000000 2.634658 5.033504 4.869967 2.195515 2.732230 1.100193 4.178558 2.870218 2.719727 1.799173 1.776872 0.000000 1.015340 4.163072 2.431951 1.931504 2.712540 3.113481 2.792571 3.736345 3.022407 3.956035 3.225884 3.603264 0.000000 4.944552 0.995077 2.373324 4.304168 3.252074 5.535327 1.988008 3.380485 3.771678 5.565557 6.363601 5.966256 4.641525 0.000000 5.3174365 1.6739372 1.3499102 -9.94614 -9.91662 -1.04645 -0.98530 -0.95792 -0.78211 -0.69100 -0.59932 -0.55195 -0.47688 -0.46692 -0.42948 -0.41833 -0.41082 -0.37588 -0.35861 -0.35237 -0.34227 -0.33130 -0.28889 -0.25671 -0.23678 -0.17874 -0.05124 0.03180 0.04825 0.07073 0.09835 0.10252 0.11245 0.14735 0.15766 0.17581 0.18872 0.20464 0.22139 0.23701 0.26352 0.27972 0.29053 0.33014 0.33767 0.37001 0.39701 0.41631 0.50360 0.52152 0.56906 0.59474 0.62100 0.62946 0.63544 0.67306 0.73604 0.77305 0.79348 0.81959 0.82316 0.84795 0.87751 0.92980 0.96413 0.99633 1.05498 1.07126 1.11425 1.11729 1.24466 1.45728 1.52848 1.62043 1.66673 22.36822 22.55289 22.59763 31.46630 41.43551 41.46503 41.51431 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 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 -18.81429 -18.77923 -18.77909 -14.04949 -10.04662 -9.94614 -9.91662 -1.04645 -0.98530 -0.95792 -0.78211 -0.69100 -0.59932 -0.55195 -0.47688 -0.46692 -0.42948 -0.41833 -0.41082 -0.37588 -0.35861 -0.35237 -0.34227 -0.33130 -0.28889 -0.25671 -0.23678 -0.17874 -0.05124 0.03180 0.04825 0.07073 0.09835 0.10252 0.11245 0.14735 0.15766 0.17581 0.18872 0.20464 0.22139 0.23701 0.26352 0.27972 0.29053 0.33014 0.33767 0.37001 0.39701 0.41631 0.50360 0.52152 0.56906 0.59474 0.62100 0.62946 0.63544 0.67306 0.73604 0.77305 0.79348 0.81959 0.82316 0.84795 0.87751 0.92980 0.96413 0.99633 1.05498 1.07126 1.11425 1.11729 1.24466 1.45728 1.52848 1.62043 1.66673 22.36822 22.55289 22.59763 31.46630 41.43551 41.46503 41.51431 -0.00001 0.58056 0.00065 0.00000 0.00000 0.00001 0.00001 -0.00764 -0.10807 -0.01443 0.07019 -0.01339 0.01980 -0.01623 0.00208 0.01500 0.00283 0.00647 0.01515 -0.02495 0.00820 0.01389 -0.03549 -0.02337 -0.00285 -0.00822 0.00898 0.00861 -0.00001 0.01569 -0.05741 -0.00289 -0.00558 -0.00001 0.00179 -0.00041 0.00737 0.00690 0.00014 -0.01282 0.01234 0.00123 0.01141 0.00847 0.00544 0.01100 -0.00383 0.00714 0.00318 -0.00609 0.00271 0.00059 0.00405 0.00024 0.01077 -0.01386 0.00018 -0.00207 -0.00458 0.02547 0.01141 -0.02041 0.00406 0.01578 0.01105 -0.01392 -0.00819 0.03672 -0.00748 0.01273 -0.01955 -0.01361 0.03667 0.01439 0.00712 0.13563 -0.01363 -0.00278 -0.00465 -0.00236 -0.00186 -0.07359 -1.72871 -0.03259 -0.00001 0.45931 0.00051 0.00001 0.00001 0.00007 0.00004 -0.01018 -0.14344 -0.01921 0.09341 -0.01783 0.02650 -0.02165 0.00275 0.02020 0.00384 0.00872 0.02033 -0.03364 0.01100 0.01862 -0.04769 -0.03137 -0.00385 -0.01095 0.01201 0.01103 0.00007 0.02113 -0.07676 -0.00399 -0.00770 0.00008 0.00185 -0.00084 0.00972 0.00917 -0.00016 -0.01713 0.01654 0.00274 0.01627 0.01176 0.00800 0.01483 -0.00562 0.01026 0.00400 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0.06191 0.05566 -0.06722 -0.04869 0.00342 -0.04330 0.00462 0.04525 0.02057 0.28526 -0.73427 -0.43230 -0.91717 0.46651 0.38985 0.13950 0.01852 -0.35856 0.16554 -0.08382 0.04894 -0.37906 -0.05852 -0.04891 -0.14781 0.04268 0.18702 -0.17637 0.27352 -0.10437 -0.01681 -0.13941 -0.22269 -0.16882 -0.24876 -0.43253 -0.26255 -0.27044 0.29730 -0.11089 -0.24379 0.60637 0.65744 0.02168 -0.91458 1.05237 0.06799 -1.23699 -0.31625 -0.33102 0.47649 0.30717 -0.12462 0.02690 -0.07440 0.03549 -0.10350 -0.00716 -0.03979 0.01070 -0.02506 -0.01259 -0.05296 0.01356 0.00030 -0.00002 -0.00003 0.00006 0.00034 0.00010 0.00007 0.07277 -0.02092 0.10064 -0.02390 -0.08231 0.14166 0.14778 -0.04365 0.05302 -0.02179 0.02258 -0.07920 -0.04138 -0.01608 0.05735 0.10616 -0.07600 -0.00026 -0.02153 0.02188 0.00577 0.00717 0.19200 0.05739 0.01389 0.02743 -0.03527 0.01430 -0.01183 0.04114 -0.05168 0.01284 -0.07907 -0.01966 -0.04792 -0.00309 0.02975 0.00812 0.03099 -0.06616 -0.01995 -0.01800 0.12687 -0.12703 0.05575 0.07024 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13248 0.85930 0.95772 0.94034 1.24518 1.02800 1.12250 0.46824 0.28204 0.39658 1.13233 0.85942 0.95324 0.87089 1.00966 1.20934 1.24347 0.21752 0.42904 0.49471 1.13245 0.85924 0.97442 0.82754 1.27633 1.08755 1.04868 0.42880 0.21253 0.36721 1.15981 0.83036 0.87802 0.79040 0.93115 0.91702 1.02798 0.11791 0.15826 0.24881 1.17431 0.81414 0.73927 0.63936 0.82018 0.88463 0.94810 0.05110 0.11828 0.22537 1.17429 0.81430 0.73987 0.67292 0.82309 0.91375 0.94496 0.12462 0.19829 0.20185 1.17464 0.81393 0.81845 0.18896 0.87805 0.85325 0.72221 0.10343 0.09040 0.15054 0.50219 0.24928 0.50057 0.25025 0.51143 0.26746 0.50847 0.24042 0.51368 0.27167 0.46796 0.15199 0.47130 0.15037 0.6868 -1.9138 -0.5246 2.0999 -35.6376 -42.4066 -43.0841 1.4870 0.8845 -0.8445 4.7385 -2.0305 -2.7080 1.4870 0.8845 -0.8445 42.7407 7.6858 -6.7232 -5.7045 -6.7929 -13.7465 8.5618 -2.1590 -1.4346 -1.2091 -599.4764 -199.9339 -97.1717 -0.9786 -10.2037 -8.0998 -22.7987 -4.1879 -28.9417 -179.1719 -142.2087 -49.1526 -16.4006 -2.5690 4.0989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:6,5,7,4,2,3,1/CRV:3.3,6.1/rA:14OOO1NCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.224467 0.000000 2.845116 2.321500 0.000000 1.512050 3.685501 2.830964 0.000000 2.393955 2.397154 2.482971 1.483655 0.000000 2.363713 4.842742 4.302586 1.481296 2.456249 0.000000 2.911019 1.396713 1.249869 2.467054 1.520688 3.797596 0.000000 3.367599 2.561404 3.224939 2.119666 1.105454 2.700789 2.146158 0.000000 2.618196 2.710563 3.119909 2.175817 1.115293 2.759651 2.146036 1.793991 0.000000 3.341438 4.962605 4.771641 2.107205 2.727704 1.104559 4.109467 2.503685 3.155104 0.000000 2.583264 5.738735 4.834219 2.103256 3.393649 1.100244 4.568462 3.706650 3.745516 1.794820 0.000000 2.615014 5.077631 4.769590 2.172776 2.735514 1.112672 4.155045 3.064637 2.568789 1.810395 1.799399 0.000000 0.997575 4.085466 2.237323 1.965297 2.718212 3.132769 2.715585 3.695244 3.149488 3.995259 3.275147 3.555104 0.000000 4.793253 0.995578 2.407384 4.421896 3.271465 5.689436 1.969945 3.504714 3.597041 5.857020 6.516707 5.963385 4.474925 0.000000 5.2931614 1.6438555 1.3430592 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= 84 84 84 84 84 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 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= 1596 NPrTT= 8169 LenC2= 1558 LenP2D= 5849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.05D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -398.227597004313 -398.285402767932 -0.057805763619 -398.344612703026 -0.059209935094 -397.894406825772 0.450205877254 -398.353466443426 -0.459059617654 -398.403106181922 -0.049639738496 -398.404673866417 -0.001567684495 -398.404801833866 -0.000127967450 -398.404808852136 -0.000007018270 -398.404809352052 -0.000000499915 -398.404819685954 -0.000010333903 -398.404819729737 -0.000000043783 -398.404819727983 0.000000001753 -398.404819747606 -0.000000019623 -398.404819751153 -0.000000003547 -398.404819751184 -0.000000000031 -398.404819751193 -0.000000000010 -398.404819751 17 3.970106987360e+02 -1.574137030625e+03 4.594677389506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 402653184 MDV= 396238196 LenX= 396238196 LenY= 396230699 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70194897e-01 -7.52941038e-01 -2.06380595e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 7 6 6 6 1 1 1 1 1 1 1 0.005383220 0.046309272 0.027957399 0.014750073 -0.022851670 -0.009316273 -0.000803334 0.070610115 0.013978493 0.000187673 -0.037664390 -0.019363642 -0.007383573 -0.005557311 -0.007049478 -0.003467092 0.006246468 -0.012595769 -0.000041573 -0.055859646 -0.008212008 0.001367605 0.009133874 0.001819321 -0.003658909 0.003156414 -0.001236352 0.001338509 -0.001680013 -0.000414895 0.003632905 -0.000854094 -0.000072160 0.001684513 -0.003409049 0.007730139 -0.010734156 -0.010487865 0.004826632 -0.002255861 0.002907895 0.001948593 0.070610115 0.018747652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -398.416004438496 -398.416079651724 -0.000075213228 -398.416076321005 0.000003330718 -398.416081350130 -0.000005029124 -398.416119622097 -0.000038271967 -398.416118766763 0.000000855334 -398.416119759161 -0.000000992398 -398.416119768506 -0.000000009345 -398.416119776265 -0.000000007759 -398.416119776849 -0.000000000584 -398.416119776865 -0.000000000016 -398.416119776867 -0.000000000002 -398.416119777 12 3.966982242606e+02 -1.568502948376e+03 4.568443321929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 402653184 MDV= 396238196 LenX= 396238196 LenY= 396230699 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= 3570 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 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 -18.826209 -18.784420 -18.773876 -14.049326 -10.054237 -9.952833 -9.919929 -1.033677 -0.959186 -0.947131 -0.793561 -0.692336 -0.600543 -0.546602 -0.471427 -0.461409 -0.433331 -0.423832 -0.409025 -0.373180 -0.357329 -0.353085 -0.343650 -0.329921 -0.292410 -0.255608 -0.236037 -0.182224 -0.064570 0.011946 0.025674 0.066255 0.099856 0.110646 0.115229 0.141510 0.149811 0.175228 0.184925 0.192967 0.217232 0.241397 0.257789 0.275649 0.283976 0.321299 0.341242 0.363896 0.384089 0.430550 0.473176 0.513847 0.557069 0.595458 0.604390 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80.070434 105.855224 105.852261 105.843310 3.966982242606D+02 PT349.500S 2018-03-16T12:06:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C H H H H H H H -0.432376 -0.419630 -0.214759 -0.059711 -0.414737 -0.607925 0.206153 0.248538 0.249186 0.221110 0.251117 0.214646 0.380054 0.378335 0.00000 -9.95283 -9.91993 -1.03368 -0.95919 -0.94713 -0.79356 -0.69234 -0.60054 -0.54660 -0.47143 -0.46141 -0.43333 -0.42383 -0.40903 -0.37318 -0.35733 -0.35308 -0.34365 -0.32992 -0.29241 -0.25561 -0.23604 -0.18222 -0.06457 0.01195 0.02567 0.06626 0.09986 0.11065 0.11523 0.14151 0.14981 0.17523 0.18492 0.19297 0.21723 0.24140 0.25779 0.27565 0.28398 0.32130 0.34124 0.36390 0.38409 0.43055 0.47318 0.51385 0.55707 0.59546 0.60439 0.61944 0.63529 0.69979 0.72771 0.75840 0.77016 0.83316 0.84192 0.85722 0.88387 0.91719 0.98903 1.00960 1.02870 1.07673 1.11914 1.13388 1.24261 1.45735 1.54969 1.57890 1.66671 22.35782 22.54745 22.59144 31.46821 41.43284 41.45558 41.50439 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 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 -18.82621 -18.78442 -18.77388 -14.04933 -10.05424 -9.95283 -9.91993 -1.03368 -0.95919 -0.94713 -0.79356 -0.69234 -0.60054 -0.54660 -0.47143 -0.46141 -0.43333 -0.42383 -0.40903 -0.37318 -0.35733 -0.35308 -0.34365 -0.32992 -0.29241 -0.25561 -0.23604 -0.18222 -0.06457 0.01195 0.02567 0.06626 0.09986 0.11065 0.11523 0.14151 0.14981 0.17523 0.18492 0.19297 0.21723 0.24140 0.25779 0.27565 0.28398 0.32130 0.34124 0.36390 0.38409 0.43055 0.47318 0.51385 0.55707 0.59546 0.60439 0.61944 0.63529 0.69979 0.72771 0.75840 0.77016 0.83316 0.84192 0.85722 0.88387 0.91719 0.98903 1.00960 1.02870 1.07673 1.11914 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-0.57373 -0.26964 -1.13214 -0.49842 -1.20371 -0.64781 -0.39589 0.84807 0.18642 0.19992 0.01511 0.22748 0.48517 0.59987 -0.46622 0.34907 0.18091 0.06910 0.34142 0.00779 -0.04899 -0.06641 0.00209 -0.00983 -0.00639 0.00197 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13255 0.85926 0.96258 0.94580 1.26930 1.03216 1.06508 0.47995 0.30303 0.39734 1.13237 0.85937 0.95505 0.88677 0.99205 1.18813 1.26539 0.20313 0.41669 0.51331 1.13254 0.85917 0.97688 0.85478 1.30175 1.05290 1.02069 0.45687 0.21168 0.37873 1.15987 0.83031 0.88112 0.79543 0.92018 0.92340 1.00750 0.08070 0.17684 0.28170 1.17429 0.81415 0.74020 0.62399 0.81806 0.88187 0.95903 0.04507 0.11983 0.22524 1.17429 0.81430 0.74039 0.67566 0.82200 0.91162 0.94604 0.11267 0.19362 0.20216 1.17471 0.81396 0.81644 0.21889 0.86336 0.84844 0.70093 0.10329 0.07968 0.17096 0.50498 0.24341 0.50091 0.24982 0.50985 0.27501 0.51083 0.23466 0.50838 0.28182 0.47476 0.14305 0.47126 0.14375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C H H H H H H H -0.447059 -0.412251 -0.245999 -0.057041 -0.401732 -0.592760 0.209340 0.251616 0.249272 0.215142 0.254508 0.209793 0.382183 0.384989 0.00000 3.60436095e-01 -8.76725337e-01 -1.57514689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9161 -2.2284 -0.4004 2.4424 -34.6809 -43.0863 -43.5159 2.4301 2.3631 0.7254 5.7468 -2.6586 -3.0882 2.4301 2.3631 0.7254 42.8089 6.0166 -5.0537 -5.5838 -4.4197 -5.7845 8.9786 -3.0426 -0.9780 1.1651 -595.7952 -212.7342 -88.3054 4.0921 8.6761 -6.7200 -12.6591 -7.7068 -19.8689 -185.2375 -144.7414 -48.0012 -10.6466 -1.9974 5.3154 0 -398.4161198 3.807E-9 1.545E-4 4.272617,-1.9766204,-2.2959966,1.8067124,1.7569401,0.5393085 C01 [X(C3H7N1O3)] 0.3604361 -0.8767253 -0.1575147 @ 0.000143586 -0.000154410 -0.000147376 0.000210997 -0.000477771 0.000067360 0.000075546 0.000309692 0.000093143 -0.000266117 -0.000093013 0.000256588 -0.000083974 -0.000121033 0.000023184 0.000265654 0.000229807 -0.000137716 -0.000310039 -0.000033613 -0.000245310 0.000057747 0.000107175 -0.000005385 0.000005593 0.000071699 0.000044050 -0.000021682 -0.000078147 0.000021163 -0.000003966 0.000008170 0.000013062 -0.000029374 -0.000050903 -0.000001516 0.000016105 0.000091510 0.000024246 -0.000060076 0.000190835 -0.000005493 98.037 AuxInfo=1/0/N:6,5,7,4,2,3,1/CRV:3.3,6.1/rA:14OOO1NCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000270865 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.037 0 1 AuxInfo=1/0/N:6,5,7,4,2,3,1/CRV:3.3,6.1/rA:14OOO1NCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12128.inp" -scrdir="/scratch/" chk=000270865-Freq.chk nprocshared=4 mem=3GB #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 000270865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 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 0 0 0 2 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000488 0.000157 0.015246 0.005832 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.142082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 316.5442946350 84 196 84 28 28 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 98.037 AuxInfo=1/0/N:6,5,7,4,2,3,1/CRV:3.3,6.1/rA:14OOO1NCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.224467 0.000000 2.845116 2.321500 0.000000 1.512050 3.685500 2.830964 0.000000 2.393955 2.397153 2.482971 1.483655 0.000000 2.363713 4.842741 4.302585 1.481296 2.456248 0.000000 2.911019 1.396713 1.249869 2.467054 1.520688 3.797596 0.000000 3.367599 2.561403 3.224939 2.119666 1.105453 2.700789 2.146158 0.000000 2.618196 2.710563 3.119909 2.175817 1.115293 2.759651 2.146036 1.793991 0.000000 3.341439 4.962605 4.771642 2.107205 2.727704 1.104560 4.109467 2.503686 3.155105 0.000000 2.583264 5.738735 4.834219 2.103256 3.393649 1.100245 4.568462 3.706650 3.745516 1.794820 0.000000 2.615014 5.077630 4.769590 2.172776 2.735514 1.112672 4.155045 3.064637 2.568789 1.810395 1.799398 0.000000 0.997575 4.085465 2.237323 1.965297 2.718212 3.132769 2.715584 3.695244 3.149487 3.995260 3.275148 3.555104 0.000000 4.793253 0.995579 2.407383 4.421896 3.271465 5.689436 1.969946 3.504714 3.597041 5.857021 6.516707 5.963385 4.474925 0.000000 C3H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:6,5,7,4,2,3,1/CRV:3.3,6.1/rA:14OOO1NCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; 5.2931620 1.6438559 1.3430595 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= 1596 NPrTT= 8169 LenC2= 1558 LenP2D= 5849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.05D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -398.234551631903 -398.287949159027 -0.053397527123 -398.331256919085 -0.043307760058 -397.962912586321 0.368344332764 -398.383671474995 -0.420758888674 -398.411066616806 -0.027395141811 -398.415910007168 -0.004843390362 -398.416139656496 -0.000229649329 -398.416145524454 -0.000005867958 -398.416114774080 0.000030750374 -398.416114795104 -0.000000021024 -398.416114807576 -0.000000012472 -398.416114822444 -0.000000014869 -398.416114826652 -0.000000004207 -398.416114826906 -0.000000000255 -398.416114826915 -0.000000000009 -398.416114826917 -0.000000000003 -398.416114827 17 3.966982707789e+02 -1.568503084212e+03 4.568444039714e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 402653184 MDV= 396238056 LenX= 396238056 LenY= 396230559 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= 3570 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= 402652956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7304997. 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= 3570 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= 3.48D-15 2.22D-09 XBig12= 7.93D+01 5.10D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.48D-15 2.22D-09 XBig12= 3.92D+01 1.73D+00. 42 vectors produced by pass 2 Test12= 3.48D-15 2.22D-09 XBig12= 7.54D-02 5.07D-02. 42 vectors produced by pass 3 Test12= 3.48D-15 2.22D-09 XBig12= 3.66D-05 7.09D-04. 24 vectors produced by pass 4 Test12= 3.48D-15 2.22D-09 XBig12= 2.87D-09 7.55D-06. 3 vectors produced by pass 5 Test12= 3.48D-15 2.22D-09 XBig12= 2.02D-13 4.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 195 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.800 0.350 55.199 0.017 -1.445 36.122 81.944 -4.854 111.713 -0.727 -5.675 59.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT173.700S 2018-03-16T12:07:35.000+01:00 -18.82621 -18.78442 -18.77388 -14.04931 -10.05424 -9.95283 -9.91993 -1.03368 -0.95919 -0.94713 -0.79356 -0.69233 -0.60054 -0.54660 -0.47142 -0.46141 -0.43333 -0.42383 -0.40902 -0.37318 -0.35733 -0.35309 -0.34365 -0.32992 -0.29241 -0.25561 -0.23604 -0.18222 -0.06457 0.01195 0.02567 0.06626 0.09986 0.11065 0.11523 0.14151 0.14981 0.17522 0.18493 0.19297 0.21723 0.24141 0.25779 0.27565 0.28398 0.32130 0.34126 0.36390 0.38410 0.43055 0.47318 0.51387 0.55707 0.59546 0.60440 0.61944 0.63529 0.69978 0.72771 0.75839 0.77017 0.83316 0.84193 0.85723 0.88388 0.91719 0.98904 1.00960 1.02870 1.07673 1.11913 1.13389 1.24261 1.45736 1.54969 1.57891 1.66671 22.35782 22.54745 22.59144 31.46822 41.43284 41.45558 41.50439 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C H H H H H H H -0.447055 -0.412254 -0.246003 -0.057018 -0.401701 -0.592772 0.209341 0.251600 0.249259 0.215141 0.254508 0.209797 0.382179 0.384980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O N C C C -0.064876 -0.027275 -0.246003 -0.057018 0.099158 0.086674 0.209341 0.00000 3.65334771e-01 -8.85990592e-01 6.99652020e-02 6.08004747e+01 3.49615532e-01 5.51990059e+01 1.65999228e-02 -1.44476241e+00 3.61221848e+01 -11.9186 -4.6235 -0.0007 -0.0007 -0.0007 6.8140 67.8392 126.7177 179.0495 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 67.7606 126.7140 179.0480 232.8304 336.4563 345.9319 399.7551 462.1578 467.0396 508.2878 608.3460 645.2675 762.8237 866.0146 941.5346 965.0997 1051.9004 1082.8893 1111.3931 1183.8489 1228.3706 1259.0045 1333.5070 1372.5795 1407.8321 1419.4980 1446.5715 1482.7715 1669.0573 2914.4991 2932.0800 3050.9935 3058.5944 3118.7876 3491.2668 3517.4830 5.2746 3.3332 4.1399 1.0806 4.4424 4.8331 2.2903 1.6383 1.7656 2.0778 3.7230 1.5415 7.1215 3.8843 3.6404 2.2151 1.9855 2.5955 1.3191 2.0517 1.2476 1.5450 1.3713 1.8860 1.1053 1.1525 1.0487 1.0489 8.6357 1.0673 1.0475 1.0888 1.0856 1.0999 1.0665 1.0641 0.0143 0.0315 0.0782 0.0345 0.2963 0.3408 0.2156 0.2062 0.2269 0.3163 0.8118 0.3781 2.4416 1.7164 1.9014 1.2156 1.2944 1.7933 0.9600 1.6941 1.1091 1.4429 1.4367 2.0935 1.2907 1.3682 1.2930 1.3587 14.1740 5.3416 5.3057 5.9715 5.9839 6.3032 7.6594 7.7568 2.1432 3.7331 3.0978 0.3450 5.0650 7.1672 31.2430 68.9280 181.4527 25.0951 32.7828 137.8155 20.8160 0.5844 24.6357 7.5404 148.8884 151.2851 2.0397 0.6495 1.5566 26.7654 54.5281 30.8130 17.0022 16.3563 17.6881 10.0475 199.2967 34.8804 74.3513 1.0810 36.2633 18.6161 34.6237 27.2523 8 8 8 7 6 6 6 1 1 1 1 1 1 1 0.10 -0.09 0.21 -0.01 0.10 0.30 -0.01 -0.06 -0.27 -0.03 0.05 0.00 0.00 -0.06 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