Gaussian 09 GINC-KIMIK2132 CBGUSER 000078146 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 122.0617 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:14O1O1NN2NCC3C3C3HHHHH/rB:;;;;;s1s3s6;s2s4s6;s3s4s5;s6;s6;s3;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18747.inp" -scrdir="/scratch/" chk=000078146.chk nprocshared=8 mem=31GB #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 000078146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 R14 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 8 7 9 12 8 9 9 13 14 7 8 10 11 1.2294 1.2316 1.376 1.3829 1.0159 1.3734 1.3 1.3705 1.0141 1.0143 1.497 1.506 1.0957 1.0958 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 7 7 9 8 9 9 13 7 7 7 8 8 10 1 1 3 2 2 4 3 3 4 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 12 12 9 13 14 14 8 10 11 10 11 11 3 6 6 4 6 6 4 5 5 124.7357 117.516 117.7483 121.4813 121.4705 121.172 117.3575 117.5474 107.4904 107.4735 107.566 107.57 108.9799 123.7051 121.8627 114.4317 122.0381 118.8737 119.0871 122.6877 115.3307 121.9815 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 9 9 12 12 7 7 12 12 9 9 8 8 13 13 14 14 8 8 10 10 11 11 7 7 10 10 11 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 1 6 1 6 4 5 4 5 2 6 3 5 3 4 3 4 1 3 1 3 1 3 2 4 2 4 2 4 179.9343 -0.3318 -0.1206 179.6132 -0.4297 179.6408 179.6254 -0.3041 -178.9957 1.3923 -0.1377 179.7872 -0.075 179.995 179.9898 0.0597 -178.7564 1.5043 59.8264 -119.913 -57.3476 122.9131 178.3018 -2.0738 -60.3202 119.3042 56.9429 -123.4327 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 74 100 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= 2080 NPrTT= 10935 LenC2= 2013 LenP2D= 7629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.00D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00823 0.01221 0.01678 0.01955 0.02074 0.02083 0.02187 0.02395 0.03751 0.04539 0.06334 0.10379 0.12383 0.13379 0.15982 0.16111 0.20438 0.23103 0.24004 0.24929 0.25044 0.26155 0.29358 0.31328 0.34096 0.34174 0.43444 0.44828 0.45220 0.45868 0.45920 0.48449 0.51533 0.62737 0.87448 0.91744 RFO step: Lambda=-1.37872728D-05. 1 2 3 0.00241650 0.00000649 0.00000000 0.00001029 0.00000822 0.00000822 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 D25 D26 D27 D28 2.37708 2.37948 2.66861 2.66931 1.93654 2.66230 2.50843 2.59553 1.92124 1.92585 2.87176 2.92793 2.09111 2.08965 2.14569 2.01557 2.12191 2.08846 2.16468 2.02282 2.09569 2.05715 1.88877 1.89143 1.88968 1.89257 1.83138 2.09848 2.17781 2.00689 2.12579 2.07693 2.08040 2.18719 2.02424 2.07176 3.13627 -0.00721 -0.00086 3.13885 -0.01048 3.13326 3.12638 -0.01307 -3.13199 0.02234 0.00221 -3.14158 -0.00673 3.13685 3.13781 -0.00179 -3.11374 0.02984 1.01944 -2.12017 -0.95755 2.18603 3.11545 -0.03852 -1.01819 2.11103 0.95984 -2.19413 -0.00144 -0.00069 -0.00069 -0.00095 0.00003 -0.00098 -0.00058 -0.00017 0.00022 -0.00024 0.00017 -0.00026 -0.00023 -0.00017 0.00030 0.00009 -0.00040 0.00038 -0.00035 0.00075 -0.00040 0.00003 0.00003 -0.00009 -0.00015 0.00002 0.00019 0.00040 -0.00007 -0.00033 0.00006 0.00022 -0.00028 -0.00010 -0.00006 0.00016 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00022 -0.00012 0.00004 0.00006 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 -0.00006 0.00012 0.00010 -0.00007 -0.00009 -0.00020 0.00013 -0.00027 0.00006 -0.00011 0.00022 -0.00063 -0.00036 -0.00205 0.00220 0.00017 -0.00134 -0.00260 -0.00054 0.00047 -0.00035 0.00326 0.00087 -0.00031 -0.00019 -0.00021 0.00183 -0.00162 0.00207 -0.00110 0.00375 -0.00265 -0.00029 -0.00126 -0.00132 0.00050 0.00080 0.00186 0.00198 -0.00192 -0.00006 0.00020 0.00084 -0.00110 -0.00033 -0.00194 0.00227 -0.00026 0.00047 -0.00070 0.00003 0.00070 0.00059 0.00118 0.00107 0.00483 -0.00244 0.00035 0.00046 0.00065 0.00055 0.00009 -0.00001 -0.00166 -0.00243 -0.00106 -0.00183 -0.00193 -0.00270 -0.00354 0.00352 -0.00503 0.00202 -0.00220 0.00485 -0.00125 -0.00081 -0.00052 -0.00330 -0.00023 -0.00117 0.00042 0.00015 -0.00001 -0.00026 -0.00189 -0.00189 -0.00049 -0.00050 0.00129 -0.00002 -0.00127 0.00017 -0.00134 0.00204 -0.00070 0.00045 0.00035 0.00018 -0.00124 -0.00112 0.00154 0.00045 0.00035 -0.00081 0.00011 0.00006 -0.00016 -0.00098 0.00102 -0.00004 -0.00004 -0.00110 0.00080 -0.00027 0.00013 0.00025 -0.00075 -0.00063 0.00066 0.00025 0.00034 0.00021 -0.00073 -0.00061 0.00005 0.00016 0.00048 0.00160 0.00152 0.00265 -0.00055 0.00058 -0.00164 -0.00125 -0.00188 -0.00149 -0.00127 -0.00088 -0.00188 -0.00117 -0.00256 -0.00109 -0.00007 -0.00252 -0.00219 -0.00038 0.00046 -0.00061 0.00138 -0.00103 -0.00080 -0.00070 0.00109 0.00180 -0.00289 0.00223 -0.00244 0.00579 -0.00335 0.00015 -0.00091 -0.00114 -0.00073 -0.00032 0.00340 0.00243 -0.00156 -0.00087 0.00035 0.00094 -0.00124 -0.00131 -0.00092 0.00223 -0.00029 -0.00063 0.00010 -0.00024 0.00083 0.00085 0.00043 0.00044 0.00548 -0.00218 0.00069 0.00067 -0.00008 -0.00006 0.00014 0.00015 -0.00118 -0.00083 0.00046 0.00082 -0.00248 -0.00212 -0.00518 0.00227 -0.00691 0.00053 -0.00347 0.00398 2.37520 2.37831 2.66604 2.66822 1.93648 2.65977 2.50625 2.59514 1.92170 1.92524 2.87313 2.92690 2.09031 2.08896 2.14678 2.01737 2.11902 2.09069 2.16224 2.02860 2.09234 2.05730 1.88786 1.89029 1.88895 1.89226 1.83479 2.10091 2.17624 2.00603 2.12614 2.07788 2.07916 2.18588 2.02332 2.07399 3.13597 -0.00785 -0.00076 3.13860 -0.00964 3.13411 3.12681 -0.01262 -3.12650 0.02016 0.00290 -3.14091 -0.00681 3.13679 3.13795 -0.00163 -3.11492 0.02901 1.01990 -2.11935 -0.96003 2.18391 3.11028 -0.03625 -1.02510 2.11156 0.95637 -2.19016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001436 0.000345 0.009131 0.002417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.532396e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 8 7 9 12 8 9 9 13 14 7 8 10 11 1.2579 1.2592 1.4122 1.4125 1.0248 1.4088 1.3274 1.3735 1.0167 1.0191 1.5197 1.5494 1.1066 1.1058 -DE/DX = -0.0014|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 7 9 8 9 9 13 7 7 7 8 8 10 1 1 3 2 2 4 3 3 4 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 12 12 9 13 14 14 8 10 11 10 11 11 3 6 6 4 6 6 4 5 5 122.9392 115.4836 121.5766 119.6601 124.0269 115.8988 120.0741 117.8658 108.2184 108.3711 108.2708 108.4364 104.9305 120.2343 124.7791 114.9865 121.7986 118.9996 119.1979 125.3167 115.9804 118.7028 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 9 9 12 12 7 7 12 12 9 9 8 8 13 13 14 14 8 8 10 10 11 11 7 7 10 10 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 1 6 1 6 4 5 4 5 2 6 3 5 3 4 3 4 1 3 1 3 1 3 2 4 2 4 2 179.6948 -0.4133 -0.0493 179.8426 -0.6003 179.5225 179.1285 -0.7486 -179.4496 1.2801 0.1264 -179.9994 -0.3858 179.7284 179.7834 -0.1023 -178.404 1.7097 58.4097 -121.4766 -54.8636 125.2501 178.5022 -2.2069 -58.3379 120.953 54.9946 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:14O1O1NN2NCC3C3C3HHHHH/rB:;;;;;s1s3s6;s2s4s6;s3s4s5;s6;s6;s3;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 4.731874 0.000000 2.298322 3.995581 0.000000 4.098217 2.279897 2.354564 0.000000 4.622756 4.615142 2.326392 2.335656 0.000000 2.386569 2.361401 2.416249 2.483014 4.159561 0.000000 1.229442 3.686171 1.375966 2.869188 3.632408 1.497013 0.000000 3.706874 1.231629 2.764055 1.373436 3.601486 1.505987 2.567948 0.000000 3.572492 3.457504 1.382861 1.299979 1.370455 2.792299 2.444166 2.332608 0.000000 2.685659 2.655269 3.115348 3.167156 4.860503 1.095712 2.104187 2.112963 3.528008 0.000000 2.670376 2.633921 3.133935 3.191505 4.895617 1.095775 2.104014 2.113061 3.556828 1.783901 0.000000 2.530479 5.008747 1.015895 3.242777 2.465695 3.346498 2.053513 3.777343 2.062159 3.972437 3.990317 0.000000 4.686084 5.508756 2.521092 3.251364 1.014112 4.725207 3.896991 4.418173 2.087506 5.408535 5.443596 2.229876 0.000000 5.560584 4.788827 3.266584 2.594639 1.014293 4.805526 4.502054 3.963640 2.084690 5.486237 5.523900 3.479514 1.732797 0.000000 1.9619796 1.9091047 0.9736171 -10.05631 -10.03856 -10.00279 -9.92197 -1.01028 -0.97291 -0.95238 -0.87022 -0.84629 -0.72549 -0.64726 -0.61057 -0.56250 -0.51640 -0.50142 -0.48521 -0.46784 -0.40778 -0.39800 -0.38822 -0.38061 -0.35682 -0.31671 -0.27650 -0.24645 -0.23630 -0.23065 -0.20014 -0.08942 -0.03884 0.00485 0.02914 0.05493 0.07550 0.09504 0.13044 0.14746 0.16757 0.18431 0.19361 0.20796 0.22244 0.25321 0.25860 0.26987 0.29000 0.30957 0.32127 0.32856 0.34853 0.37465 0.37910 0.38613 0.42310 0.44869 0.47839 0.48291 0.49960 0.50875 0.53960 0.55689 0.60213 0.65339 0.66224 0.70175 0.74472 0.76231 0.76811 0.77276 0.80213 0.80886 0.83566 0.85890 0.88309 0.90172 0.91044 0.96862 1.04541 1.07552 1.09802 1.23888 1.28678 1.35209 1.38908 1.64471 1.70797 22.31121 22.41396 22.46540 22.62145 31.39149 31.43697 31.52085 41.52275 41.56574 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 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 -18.77051 -18.73831 -14.07908 -14.06332 -13.99383 -10.05631 -10.03856 -10.00279 -9.92197 -1.01028 -0.97291 -0.95238 -0.87022 -0.84629 -0.72549 -0.64726 -0.61057 -0.56250 -0.51640 -0.50142 -0.48521 -0.46784 -0.40778 -0.39800 -0.38822 -0.38061 -0.35682 -0.31671 -0.27650 -0.24645 -0.23630 -0.23065 -0.20014 -0.08942 -0.03884 0.00485 0.02914 0.05493 0.07550 0.09504 0.13044 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-0.67456 -0.85334 0.05540 -0.19208 -0.00918 0.69837 -0.02853 0.35797 -0.25237 -0.19456 -0.38324 -0.00053 -0.00726 -0.46089 0.29005 -0.10548 -0.02964 -0.44159 0.19093 -0.23941 -0.00988 0.06012 0.02674 -0.00493 -0.27457 -0.13171 0.03003 -0.62979 0.00471 1.40111 0.47207 -0.72737 -0.17332 -1.12576 -0.00786 -0.16783 -1.11932 -0.36169 -1.46679 -0.32908 1.04054 -0.63626 -0.00794 -0.52228 0.00062 0.15797 0.27942 -0.58099 -0.44817 -0.02623 -0.07758 -0.02653 -0.03721 -0.03351 0.00774 -0.02749 -0.01389 0.00192 -0.00086 -0.01171 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 N 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 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13249 0.85919 0.97537 0.84256 1.07928 1.30662 1.00847 0.21312 0.42561 0.35283 1.13249 0.85918 0.97632 0.84209 1.20083 1.21264 0.97559 0.31436 0.32696 0.34481 1.15909 0.83112 0.83509 0.67555 0.98603 1.00379 1.17252 0.09306 0.14799 0.47484 1.15952 0.83055 0.87385 0.66978 1.12653 0.94772 0.94253 0.24723 -0.11608 0.31640 1.15905 0.83138 0.82210 0.72289 1.00657 0.95278 1.20333 0.22185 0.15686 0.53027 1.17412 0.81416 0.73341 0.62382 0.87827 0.91859 0.95693 0.05719 0.17837 0.26773 1.17449 0.81409 0.79655 0.19825 0.91073 0.87260 0.72859 0.05978 0.13241 0.15020 1.17446 0.81412 0.79353 0.27429 0.90722 0.87678 0.73999 0.16362 0.07380 0.16754 1.17439 0.81451 0.78834 0.13451 0.86892 0.89284 0.79325 0.19275 -0.01273 0.16116 0.50348 0.20154 0.50342 0.20171 0.49327 0.18020 0.49513 0.18609 0.48290 0.15366 -2.2870 -6.5383 0.0580 6.9270 -70.3937 -37.7093 -50.7034 -2.5903 0.0417 0.1353 -17.4582 15.2261 2.2321 -2.5903 0.0417 0.1353 11.9709 -57.8727 0.0273 -8.1928 -33.0654 0.1982 -0.9985 8.5310 0.0587 0.0111 -789.0574 -505.0576 -52.7674 0.6799 0.0275 -40.5670 -0.1528 -0.0913 0.0714 -216.2677 -115.3676 -123.6849 0.2832 0.5577 2.7574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:14O1O1NN2NCC3C3C3HHHHH/rB:;;;;;s1s3s6;s2s4s6;s3s4s5;s6;s6;s3;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 4.868407 0.000000 2.316341 4.101123 0.000000 4.204470 2.332340 2.434160 0.000000 4.677815 4.655483 2.362526 2.323729 0.000000 2.464240 2.424411 2.473172 2.552468 4.200796 0.000000 1.257895 3.770078 1.412165 2.949558 3.687212 1.519668 0.000000 3.813483 1.259169 2.842054 1.408827 3.620059 1.549392 2.628889 0.000000 3.616576 3.520378 1.412538 1.327405 1.373493 2.828684 2.481683 2.365931 0.000000 2.776175 2.717712 3.195352 3.258952 4.930722 1.106565 2.141343 2.167977 3.592397 0.000000 2.758009 2.699204 3.219464 3.287624 4.974484 1.105798 2.142763 2.169581 3.627982 1.754369 0.000000 2.491728 5.125268 1.024774 3.347511 2.576370 3.395074 2.071148 3.866170 2.135741 4.041590 4.062548 0.000000 4.792456 5.581769 2.596579 3.268570 1.016674 4.816767 4.007828 4.475612 2.117288 5.529462 5.575514 2.390762 0.000000 5.580786 4.708617 3.274438 2.468576 1.019114 4.764505 4.505292 3.874258 2.036626 5.473111 5.518142 3.588073 1.763702 0.000000 1.9319208 1.8038182 0.9382610 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 98 98 98 98 98 MxSgAt= 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 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= 2080 NPrTT= 10935 LenC2= 2008 LenP2D= 7550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.12D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.293083383454 -469.181425142906 0.111658240548 -469.227579481770 -0.046154338864 -467.702309115538 1.525270366232 -469.417424523776 -1.715115408238 -469.491941988437 -0.074517464661 -469.470278615676 0.021663372761 -469.570330462387 -0.100051846711 -469.574190049259 -0.003859586872 -469.575063153283 -0.000873104024 -469.575182091592 -0.000118938309 -469.575212956217 -0.000030864625 -469.575214464184 -0.000001507966 -469.575205821090 0.000008643094 -469.575205797449 0.000000023641 -469.575205866204 -0.000000068756 -469.575205880856 -0.000000014651 -469.575205887045 -0.000000006189 -469.575205887291 -0.000000000246 -469.575205887315 -0.000000000024 -469.575205887325 -0.000000000010 -469.575205887 21 4.682187815169e+02 -1.975780728240e+03 5.997156308725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13728807. IVT= 49978 IEndB= 49978 NGot= 4160749568 MDV= 4147945816 LenX= 4147945816 LenY= 4147935375 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.99760078e-01 -2.57237957e+00 2.28340118e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 7 6 6 6 6 1 1 1 1 1 -0.043293049 0.000689011 -0.000543883 0.033298515 0.029600474 -0.000688819 -0.019213446 -0.026356695 -0.000359577 0.029885939 -0.017699573 -0.000083284 -0.003590286 -0.005933937 0.000065454 -0.003893632 0.003156821 -0.000745245 0.022662768 0.013811877 0.000815022 -0.011962587 -0.007541135 0.000699567 0.008257064 -0.005757204 0.000133469 -0.002222441 0.007513766 0.001507370 -0.002233850 0.007571654 -0.000638067 -0.010132492 -0.001677158 -0.000172847 -0.002403373 -0.003084206 0.000038498 0.004840870 0.005706304 -0.000027657 0.043293049 0.013376188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -469.584406482387 -469.584724600475 -0.000318118088 -469.584722863234 0.000001737242 -469.584727109540 -0.000004246306 -469.584728903550 -0.000001794010 -469.584781092371 -0.000052188821 -469.584781047015 0.000000045356 -469.584781129727 -0.000000082711 -469.584781139606 -0.000000009879 -469.584781144206 -0.000000004600 -469.584781144604 -0.000000000398 -469.584781144598 0.000000000006 -469.584781144612 -0.000000000015 -469.584781145 13 4.675684744477e+02 -1.959119379257e+03 5.918391023938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13728003. IVT= 49978 IEndB= 49978 NGot= 4160749568 MDV= 4147945816 LenX= 4147945816 LenY= 4147935375 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= 5050 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 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 -18.774935 -18.744637 -14.081347 -14.063352 -14.003079 -10.059186 -10.045149 -10.011238 -9.933767 -0.994813 -0.958625 -0.939507 -0.863654 -0.834449 -0.717769 -0.636636 -0.601181 -0.560656 -0.506188 -0.500392 -0.477811 -0.454747 -0.401779 -0.400069 -0.389094 -0.371953 -0.357405 -0.313936 -0.273901 -0.248765 -0.237962 -0.234441 -0.203954 -0.094500 -0.050985 0.008485 0.014037 0.050837 0.070794 0.096105 0.118892 0.129894 0.142276 0.168664 0.185979 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2.264322 2.001262 2.359010 1.228955 2.469433 2.928632 2.963525 2.006223 2.844518 3.303004 2.093143 3.255801 2.043068 2.226644 2.214747 2.509054 2.576577 2.627006 2.355971 2.804220 2.775341 2.481505 2.769876 2.790155 2.883528 3.016376 2.999097 2.662705 2.769619 2.594349 2.465032 3.459664 2.885580 3.841930 3.733224 5.090731 5.210944 57.403194 57.405675 57.398400 57.384428 80.072902 80.075655 80.072606 105.845311 105.843112 4.675684744477D+02 PT298.700S 2017-06-13T13:56:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.195534 -0.185279 -0.379088 0.001957 -0.607082 -0.602583 0.162312 0.014645 0.192056 0.294983 0.294864 0.326526 0.318778 0.363444 0.00000 -10.05919 -10.04515 -10.01124 -9.93377 -0.99481 -0.95862 -0.93951 -0.86365 -0.83445 -0.71777 -0.63664 -0.60118 -0.56066 -0.50619 -0.50039 -0.47781 -0.45475 -0.40178 -0.40007 -0.38909 -0.37195 -0.35741 -0.31394 -0.27390 -0.24876 -0.23796 -0.23444 -0.20395 -0.09450 -0.05099 0.00848 0.01404 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13255 0.85914 0.97804 0.85638 1.05283 1.31016 1.00673 0.21828 0.43918 0.36193 1.13255 0.85913 0.97889 0.85830 1.18272 1.20368 0.97797 0.31764 0.33783 0.35503 1.15917 0.83112 0.83203 0.70513 0.96945 0.98870 1.16620 0.11055 0.15768 0.48167 1.15968 0.83042 0.88122 0.71613 1.08631 0.93380 0.94180 0.23984 -0.06795 0.32655 1.15906 0.83137 0.82274 0.72702 1.00596 0.95201 1.19778 0.22867 0.15569 0.52622 1.17420 0.81418 0.72965 0.66041 0.85745 0.90693 0.95152 0.05693 0.17885 0.25267 1.17461 0.81409 0.79823 0.23908 0.89532 0.85176 0.71244 0.04904 0.11396 0.15918 1.17458 0.81414 0.79322 0.30899 0.88505 0.85967 0.72483 0.15225 0.06519 0.17714 1.17447 0.81451 0.79079 0.15512 0.85588 0.88258 0.78251 0.17489 -0.01556 0.16916 0.49846 0.21009 0.49876 0.20907 0.48616 0.18235 0.49092 0.18461 0.48066 0.15403 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.215216 -0.203757 -0.401699 -0.047777 -0.606535 -0.582803 0.192285 0.044960 0.215651 0.291450 0.292171 0.331490 0.324470 0.365311 0.00000 -9.08772234e-01 -2.47479906e+00 3.00683024e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3099 -6.2903 0.0764 6.7014 -70.7857 -37.3568 -51.2982 -2.5515 0.0259 0.1293 -17.6388 15.7901 1.8487 -2.5515 0.0259 0.1293 11.9026 -54.7089 0.2489 -9.7176 -33.4962 0.3275 -0.9003 8.9574 0.2503 -0.0312 -832.0561 -510.3923 -53.7373 0.1439 -0.1869 -38.5074 -0.4867 -0.1878 0.2359 -225.1754 -121.8346 -126.2099 0.4438 0.4414 2.3030 0 -469.5847811 8.086E-9 5.894E-4 -13.1140374,11.7395894,1.374448,-1.8969541,0.0192918,0.0961086 C01 [X(C4H5N3O2)] -0.9087722 -2.4747991 0.0300683 @ 0.001448816 -0.000093812 -0.000010999 -0.000466762 -0.000521044 -0.000384669 0.000954895 0.001004211 0.000044265 -0.001067379 0.000728874 -0.000216972 0.000810649 0.000930353 -0.000011709 0.000183260 0.000455107 -0.000272913 -0.001743910 -0.000721126 -0.000032985 0.000747552 -0.000151586 0.000981611 -0.000676849 -0.000085347 -0.000105045 0.000167003 -0.000358704 -0.000004552 0.000030999 -0.000283680 -0.000007852 0.000147799 -0.000200063 -0.000007902 -0.000144648 -0.000177698 0.000031610 -0.000391425 -0.000525485 -0.000001887 122.0617 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:14O1O1NN2NCC3C3C3HHHHH/rB:;;;;;s1s3s6;s2s4s6;s3s4s5;s6;s6;s3;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078146 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0617 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:14O1O1NN2NCC3C3C3HHHHH/rB:;;;;;s1s3s6;s2s4s6;s3s4s5;s6;s6;s3;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31271.inp" -scrdir="/scratch/" chk=000078146-Freq.chk nprocshared=8 mem=31GB #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 000078146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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| 0.001745 0.000588 0.125368 0.042111 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.720676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.1270237290 100 236 100 33 33 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 0 122.0617 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:14O1O1NN2NCC3C3C3HHHHH/rB:;;;;;s1s3s6;s2s4s6;s3s4s5;s6;s6;s3;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 4.868407 0.000000 2.316341 4.101122 0.000000 4.204471 2.332340 2.434160 0.000000 4.677815 4.655483 2.362526 2.323729 0.000000 2.464240 2.424412 2.473172 2.552468 4.200796 0.000000 1.257896 3.770078 1.412165 2.949558 3.687212 1.519667 0.000000 3.813483 1.259169 2.842054 1.408827 3.620060 1.549392 2.628888 0.000000 3.616577 3.520378 1.412538 1.327405 1.373493 2.828684 2.481683 2.365932 0.000000 2.776175 2.717712 3.195352 3.258952 4.930722 1.106565 2.141343 2.167977 3.592396 0.000000 2.758010 2.699203 3.219464 3.287624 4.974484 1.105798 2.142763 2.169580 3.627982 1.754369 0.000000 2.491728 5.125267 1.024774 3.347511 2.576369 3.395074 2.071148 3.866170 2.135741 4.041590 4.062548 0.000000 4.792456 5.581769 2.596580 3.268570 1.016674 4.816767 4.007829 4.475612 2.117288 5.529462 5.575514 2.390762 0.000000 5.580786 4.708617 3.274437 2.468575 1.019113 4.764505 4.505291 3.874258 2.036625 5.473111 5.518141 3.588073 1.763702 0.000000 C4H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:6,7,8,9,5,3,4,1,2/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:14O1O1NN2NCC3C3C3HHHHH/rB:;;;;;s1s3s6;s2s4s6;s3s4s5;s6;s6;s3;s5;s5;/rC:;;;;;;;;;;;;;; 1.9319207 1.8038182 0.9382610 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= 2080 NPrTT= 10935 LenC2= 2008 LenP2D= 7550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.12D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.299966083280 -469.258738030879 0.041228052401 -469.264704954221 -0.005966923342 -467.464246394848 1.800458559373 -469.413301713842 -1.949055318995 -469.509667800822 -0.096366086980 -469.459190117435 0.050477683387 -469.578869319290 -0.119679201855 -469.583369335194 -0.004500015904 -469.584602288174 -0.001232952980 -469.584713837608 -0.000111549435 -469.584720938658 -0.000007101049 -469.584722123918 -0.000001185261 -469.584744529693 -0.000022405775 -469.584744567901 -0.000000038208 -469.584744566125 0.000000001776 -469.584744595018 -0.000000028893 -469.584744602108 -0.000000007091 -469.584744602166 -0.000000000057 -469.584744602171 -0.000000000005 -469.584744602170 0.000000000002 -469.584744602 21 4.675687109288e+02 -1.959120038049e+03 5.918395587887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13728167. IVT= 50142 IEndB= 50142 NGot= 4160749568 MDV= 4147945652 LenX= 4147945652 LenY= 4147935211 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= 5050 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= 4160749324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13719277. 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= 5050 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= 4.91D-15 2.22D-09 XBig12= 2.09D+02 8.05D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.91D-15 2.22D-09 XBig12= 8.38D+01 2.23D+00. 42 vectors produced by pass 2 Test12= 4.91D-15 2.22D-09 XBig12= 2.45D-01 8.63D-02. 42 vectors produced by pass 3 Test12= 4.91D-15 2.22D-09 XBig12= 1.98D-04 3.93D-03. 31 vectors produced by pass 4 Test12= 4.91D-15 2.22D-09 XBig12= 5.92D-08 3.57D-05. 8 vectors produced by pass 5 Test12= 4.91D-15 2.22D-09 XBig12= 6.85D-12 3.99D-07. 2 vectors produced by pass 6 Test12= 4.91D-15 2.22D-09 XBig12= 1.43D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 209 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.590 -6.013 84.543 -0.035 -0.004 34.220 190.000 -29.098 183.332 -0.475 0.076 51.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT197.800S 2017-06-13T13:57:38.000+02:00 -18.77494 -18.74463 -14.08134 -14.06333 -14.00306 -10.05916 -10.04514 -10.01123 -9.93376 -0.99481 -0.95862 -0.93950 -0.86365 -0.83444 -0.71777 -0.63663 -0.60117 -0.56065 -0.50618 -0.50038 -0.47781 -0.45473 -0.40178 -0.40006 -0.38909 -0.37195 -0.35740 -0.31393 -0.27389 -0.24876 -0.23795 -0.23443 -0.20395 -0.09450 -0.05098 0.00849 0.01408 0.05084 0.07081 0.09615 0.11890 0.12990 0.14233 0.16868 0.18599 0.20445 0.21982 0.23274 0.25111 0.26825 0.29177 0.31232 0.31280 0.32180 0.34394 0.36058 0.36926 0.38469 0.40325 0.43950 0.46449 0.47697 0.47778 0.49738 0.50694 0.52747 0.59493 0.65205 0.65505 0.69772 0.73937 0.75717 0.76110 0.76518 0.79095 0.79654 0.82877 0.84376 0.88048 0.90040 0.91028 0.96537 1.04086 1.06832 1.07582 1.24570 1.30270 1.35161 1.39804 1.63148 1.70785 22.29896 22.40396 22.44913 22.60135 31.38996 31.43671 31.51068 41.51179 41.55882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.215236 -0.203757 -0.401967 -0.048076 -0.606576 -0.582788 0.192391 0.045027 0.216181 0.291421 0.292135 0.331496 0.324455 0.365292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N N C C C C -0.215236 -0.203757 -0.070471 -0.048076 0.083172 0.000769 0.192391 0.045027 0.216181 0.00000 -2.27256621e+00 1.33630099e+00 3.07593261e-02 9.45895108e+01 -6.01312800e+00 8.45430602e+01 -3.52399407e-02 -4.47110211e-03 3.42196706e+01 -29.1777 -3.6082 -0.0010 -0.0008 -0.0007 14.6784 16.2943 131.3981 180.9381 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 -29.0246 131.3941 180.9338 323.6074 343.3601 363.3866 470.6070 477.5559 481.3856 572.0814 577.0137 596.2055 613.1923 691.1158 704.1268 844.9052 886.0300 929.2029 989.4267 1060.8943 1175.6977 1221.7275 1271.7922 1277.6085 1319.4998 1405.0870 1452.6353 1568.7023 1601.4972 1648.0916 1656.7036 3014.3339 3063.9008 3510.1452 3539.9729 3693.5728 2.6365 6.2530 6.0787 3.6876 1.1124 11.7977 2.2891 7.0242 5.8701 1.5519 4.2619 1.7028 8.3541 1.5339 7.1289 4.1622 3.6821 3.0554 2.8164 2.4634 1.1550 6.2837 2.2016 2.8383 1.7032 1.0826 3.9478 4.6045 1.7416 4.6533 4.4357 1.0620 1.0975 1.0772 1.0457 1.1053 0.0013 0.0636 0.1172 0.2275 0.0773 0.9179 0.2987 0.9438 0.8015 0.2992 0.8360 0.3566 1.8507 0.4317 2.0824 1.7506 1.7031 1.5543 1.6245 1.6335 0.9406 5.5260 2.0981 2.7296 1.7472 1.2593 4.9081 6.6760 2.6317 7.4469 7.1731 5.6851 6.0703 7.8195 7.7211 8.8840 14.6732 3.9453 6.4932 0.9510 52.6742 11.9442 9.3799 5.0523 11.9040 242.7095 3.0645 23.0265 2.3722 104.9569 26.4385 9.0460 2.1773 17.4078 12.2048 27.1426 0.1035 17.9614 83.8555 207.9798 97.1871 23.8121 215.3949 737.9235 222.2638 477.7511 78.0774 0.7343 0.0061 24.4385 115.9212 47.8420 8 8 7 7 7 6 6 6 6 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.17 0.00 0.00 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