Gaussian 09 GINC-KIMIK2069 CBGUSER 000138331 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.07430000000001 0 1 AuxInfo=1/0/N:5,6,7,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:16OCCCC3C3C3C3HHHHHHHH/rB:;s2;s1s3;s2;s4s5;s2;s1s7;s2;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24945.inp" -scrdir="/scratch/" chk=000138331.chk nprocshared=4 mem=3GB #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 000138331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 2 3 3 3 4 4 5 5 6 7 7 8 4 8 3 5 7 9 4 10 11 6 12 6 13 14 8 15 16 1.4493 1.3888 1.5366 1.5115 1.5116 1.0916 1.5325 1.0982 1.0964 1.5101 1.0931 1.3433 1.0794 1.079 1.3455 1.0835 1.0797 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 3 3 3 5 5 7 2 2 2 4 4 10 1 1 1 3 3 6 2 2 6 4 4 5 2 2 8 1 1 7 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 5 7 9 7 9 9 4 10 11 10 11 11 3 6 12 6 12 12 6 13 13 5 14 14 8 15 15 7 16 16 114.3922 99.3141 106.1845 112.3806 109.2959 114.5717 113.8622 98.8433 111.4336 112.9666 111.7279 113.0484 108.6353 110.3703 110.6561 109.8649 100.1463 112.4522 113.0357 109.092 125.2364 125.4539 109.0377 125.2738 125.6579 118.0254 120.4397 121.5309 124.1806 111.2281 124.5857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 8 8 8 4 4 5 5 5 7 7 7 9 9 9 3 3 7 7 9 9 3 3 5 5 9 9 2 2 2 10 10 10 11 11 11 1 1 3 3 12 12 2 2 13 13 2 2 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 3 6 12 7 16 4 10 11 4 10 11 4 10 11 6 13 6 13 6 13 8 15 8 15 8 15 1 6 12 1 6 12 1 6 12 5 14 5 14 5 14 4 14 4 14 1 16 1 16 39.0255 -70.9003 163.589 0.0259 179.1936 -45.3019 72.3154 -165.055 68.044 -174.3387 -51.7091 -166.8524 -49.235 73.3945 30.8703 -154.2596 -80.0267 94.8434 150.8211 -34.3087 -36.1815 144.524 70.089 -109.2055 -160.3697 20.3359 -72.4982 44.1633 164.4334 170.108 -73.2305 47.0396 47.1941 163.8556 -75.8743 89.3671 -88.7115 -27.0805 154.841 -146.928 34.9935 -2.4847 175.5847 -177.3409 0.7284 -0.8713 -179.9289 178.4151 -0.6426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 16 16 16 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= 10632 LenC2= 2069 LenP2D= 8058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01124 0.01220 0.01341 0.01497 0.01778 0.01866 0.02504 0.03295 0.03340 0.04547 0.05510 0.05570 0.06127 0.06840 0.06908 0.07612 0.09228 0.10386 0.14395 0.15461 0.15592 0.15992 0.16101 0.18493 0.21773 0.23429 0.25923 0.26332 0.28730 0.30528 0.32287 0.33919 0.34160 0.34484 0.34675 0.35593 0.36052 0.36096 0.36271 0.44120 0.51450 0.54772 RFO step: Lambda=-2.17120680D-05. 1 2 3 0.00239814 0.00000418 0.00000000 0.00001248 0.00001195 0.00001195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.87347 2.66200 2.95144 2.91562 2.89995 2.08035 2.92619 2.08516 2.08297 2.88416 2.07678 2.58279 2.06935 2.06602 2.58179 2.06658 2.06700 1.99757 1.76215 1.86212 2.00606 1.83628 2.00869 1.96811 1.72744 1.94499 1.97630 1.91280 1.97221 1.92257 1.89688 1.88407 1.80486 1.78959 2.03913 2.04360 1.91232 2.15603 2.20608 1.89153 2.16146 2.21831 2.06154 2.12769 2.09342 2.16630 1.93038 2.18642 0.70978 -1.21900 2.88769 -0.04302 3.08470 -0.70871 1.30303 -2.80111 1.20592 -3.06552 -0.88648 -2.88165 -0.86991 1.30914 0.46171 -2.81376 -1.47291 1.53479 2.63287 -0.64261 -0.64066 2.53612 1.22153 -1.88487 -2.85899 0.31779 -1.26875 0.72280 2.98197 2.97796 -1.31367 0.94550 0.82668 2.81823 -1.20579 1.52735 -1.45932 -0.47356 2.82295 -2.72996 0.56655 0.00287 2.98308 -3.00004 -0.01983 0.01634 -3.10934 3.12347 -0.00222 0.00211 -0.00133 -0.00051 -0.00038 -0.00045 -0.00017 -0.00070 0.00002 -0.00016 -0.00118 -0.00021 -0.00031 -0.00038 -0.00039 -0.00025 -0.00026 -0.00021 -0.00044 -0.00015 0.00013 -0.00016 0.00008 0.00009 0.00002 -0.00002 0.00006 -0.00002 0.00015 0.00002 -0.00017 -0.00009 -0.00002 0.00021 0.00012 -0.00014 -0.00008 -0.00012 0.00011 0.00001 0.00007 0.00012 -0.00017 0.00017 -0.00031 0.00014 0.00033 0.00005 -0.00038 0.00003 -0.00005 -0.00006 -0.00005 -0.00003 -0.00007 0.00012 -0.00008 0.00000 0.00019 -0.00001 0.00002 0.00020 0.00001 0.00009 0.00013 -0.00002 0.00002 -0.00017 -0.00012 0.00004 0.00003 -0.00005 -0.00006 0.00013 0.00012 0.00015 0.00015 0.00004 0.00003 0.00003 -0.00008 0.00012 0.00012 0.00001 -0.00009 -0.00018 -0.00004 -0.00013 0.00011 0.00002 -0.00007 0.00005 -0.00013 0.00000 0.00003 0.00000 0.00004 0.00000 0.00646 0.00003 -0.00109 -0.00032 -0.00029 -0.00026 -0.00158 -0.00002 -0.00038 -0.00202 -0.00026 -0.00022 -0.00014 -0.00024 0.00001 -0.00006 -0.00001 -0.00051 0.00086 0.00087 0.00036 -0.00264 -0.00001 0.00043 0.00053 -0.00086 0.00009 -0.00045 -0.00017 0.00075 -0.00194 -0.00280 -0.00276 0.00211 0.00194 0.00278 0.00018 -0.00136 0.00076 -0.00019 -0.00079 0.00064 -0.00011 0.00049 -0.00039 0.00025 -0.00032 0.00005 0.00109 0.00095 0.00073 -0.00086 -0.00280 0.00334 0.00279 0.00318 0.00106 0.00052 0.00091 0.00255 0.00201 0.00240 -0.00139 -0.00474 -0.00183 -0.00518 -0.00035 -0.00370 0.00109 0.00105 0.00133 0.00130 -0.00031 -0.00035 -0.00050 -0.00342 0.00324 0.00037 -0.00255 0.00411 -0.00016 -0.00308 0.00358 0.00053 0.00279 0.00283 0.00509 -0.00331 -0.00105 -0.00102 -0.00353 0.00263 0.00013 -0.00053 0.00170 -0.00048 0.00175 0.00520 -0.00280 -0.00088 -0.00031 -0.00148 -0.00026 -0.00189 0.00026 -0.00028 -0.00331 -0.00047 0.00000 -0.00081 -0.00082 -0.00042 -0.00056 -0.00039 -0.00070 -0.00165 0.00092 -0.00286 0.00150 0.00074 0.00139 0.00048 0.00042 0.00020 0.00297 -0.00035 -0.00314 0.00066 0.00122 0.00159 -0.00126 -0.00128 -0.00061 -0.00001 0.00105 -0.00012 -0.00001 0.00113 -0.00061 -0.00025 -0.00134 0.00150 0.00114 0.00086 -0.00199 -0.00167 -0.00112 -0.00192 -0.00081 0.00045 -0.00126 0.00250 -0.00122 0.00002 0.00378 0.00007 0.00055 0.00431 0.00060 -0.00187 0.00509 -0.00273 0.00422 -0.00614 0.00081 -0.00220 0.00069 -0.00309 -0.00020 -0.00017 0.00271 0.00278 0.00382 0.00105 0.00102 0.00206 -0.00070 0.00313 0.00418 0.00141 -0.00388 -0.00716 -0.00452 -0.00780 -0.00133 -0.00461 0.00382 0.00744 -0.00349 0.00012 0.00294 0.00147 0.00005 -0.00141 0.01166 -0.00277 -0.00198 -0.00064 -0.00177 -0.00052 -0.00347 0.00024 -0.00065 -0.00533 -0.00073 -0.00022 -0.00095 -0.00106 -0.00040 -0.00062 -0.00040 -0.00122 -0.00079 0.00180 -0.00251 -0.00114 0.00073 0.00181 0.00101 -0.00045 0.00029 0.00253 -0.00053 -0.00239 -0.00128 -0.00157 -0.00114 0.00082 0.00060 0.00211 0.00015 -0.00032 0.00063 -0.00020 0.00034 0.00002 -0.00036 -0.00085 0.00112 0.00139 0.00054 -0.00194 -0.00057 -0.00017 -0.00120 -0.00166 -0.00235 0.00207 0.00529 0.00197 0.00108 0.00430 0.00098 0.00310 0.00632 0.00300 -0.00325 0.00035 -0.00456 -0.00095 -0.00650 -0.00289 -0.00110 0.00175 -0.00176 0.00109 -0.00049 0.00236 0.00227 0.00038 0.00430 0.00139 -0.00050 0.00342 0.00298 0.00109 0.00500 -0.00335 -0.00437 -0.00167 -0.00270 -0.00467 -0.00569 0.00280 0.00390 -0.00085 0.00025 0.00241 0.00317 -0.00043 0.00034 2.88513 2.65923 2.94946 2.91498 2.89818 2.07983 2.92273 2.08540 2.08232 2.87883 2.07604 2.58257 2.06840 2.06496 2.58138 2.06596 2.06660 1.99635 1.76136 1.86392 2.00356 1.83514 2.00942 1.96993 1.72845 1.94454 1.97659 1.91533 1.97168 1.92019 1.89560 1.88250 1.80372 1.79041 2.03973 2.04571 1.91247 2.15571 2.20671 1.89134 2.16179 2.21832 2.06118 2.12684 2.09454 2.16769 1.93092 2.18448 0.70921 -1.21917 2.88649 -0.04469 3.08235 -0.70664 1.30832 -2.79914 1.20700 -3.06122 -0.88550 -2.87855 -0.86359 1.31213 0.45846 -2.81341 -1.47747 1.53384 2.62637 -0.64550 -0.64177 2.53786 1.21977 -1.88378 -2.85948 0.32015 -1.26648 0.72319 2.98627 2.97935 -1.31417 0.94891 0.82965 2.81931 -1.20078 1.52400 -1.46369 -0.47523 2.82026 -2.73463 0.56087 0.00567 2.98698 -3.00089 -0.01958 0.01876 -3.10617 3.12304 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002113 0.000332 0.009746 0.002399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.506850e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 2 3 3 3 4 4 5 5 6 7 7 8 4 8 3 5 7 9 4 10 11 6 12 6 13 14 8 15 16 1.5206 1.4087 1.5618 1.5429 1.5346 1.1009 1.5485 1.1034 1.1023 1.5262 1.099 1.3668 1.0951 1.0933 1.3662 1.0936 1.0938 -DE/DX = 0.0021|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 3 3 3 5 5 7 2 2 2 4 4 10 1 1 1 3 3 6 2 2 6 4 4 5 2 2 8 1 1 7 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 5 7 9 7 9 9 4 10 11 10 11 11 3 6 12 6 12 12 6 13 13 5 14 14 8 15 15 7 16 16 114.4525 100.9636 106.6918 114.939 105.2112 115.0894 112.7646 98.9749 111.4399 113.2335 109.5955 112.9991 110.1552 108.6833 107.9492 103.4107 102.5358 116.8338 117.0895 109.5676 123.5314 126.399 108.3769 123.8423 127.0996 118.1173 121.9077 119.9444 124.1196 110.6027 125.2725 -DE/DX = -0.0004|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 8 8 8 4 4 5 5 5 7 7 7 9 9 9 3 3 7 7 9 9 3 3 5 5 9 9 2 2 2 10 10 10 11 11 11 1 1 3 3 12 12 2 2 13 13 2 2 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 4 4 4 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 3 6 12 7 16 4 10 11 4 10 11 4 10 11 6 13 6 13 6 13 8 15 8 15 8 15 1 6 12 1 6 12 1 6 12 5 14 5 14 5 14 4 14 4 14 1 16 1 40.6674 -69.8437 165.4525 -2.465 176.7402 -40.6061 74.6583 -160.4916 69.0942 -175.6414 -50.7913 -165.1066 -49.8421 75.0079 26.4543 -161.2168 -84.3918 87.9372 150.8524 -36.8186 -36.7073 145.3088 69.9886 -107.9953 -163.8082 18.2079 -72.6939 41.4136 170.8544 170.6247 -75.2678 54.173 47.3651 161.4726 -69.0866 87.5109 -83.6128 -27.133 161.7434 -156.4153 32.4611 0.1643 170.9177 -171.8896 -1.1362 0.9365 -178.1523 178.9614 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:16OCCCC3C3C3C3HHHHHHHH/rB:;s2;s1s3;s2;s4s5;s2;s1s7;s2;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.842178 0.000000 2.448497 1.536631 0.000000 1.449270 2.331057 1.532497 0.000000 3.076142 1.511504 2.323295 2.325554 0.000000 2.434135 2.327476 2.333336 1.510143 1.343250 0.000000 2.416423 1.511644 2.437458 2.751078 2.465716 3.003979 0.000000 1.388850 2.450899 2.715703 2.385749 3.046149 2.992964 1.345534 0.000000 3.891910 1.091617 2.197780 3.327994 2.201932 3.252753 2.193578 3.365361 0.000000 3.404186 2.191045 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0.07084 -0.00591 -0.06868 -0.04305 0.07611 -0.51573 -0.16954 -0.05855 0.60433 0.48101 -0.25054 0.44107 -0.57134 0.29146 -0.17330 0.47024 0.05174 0.82623 1.05326 0.19178 0.89903 -0.07744 0.38366 -0.09312 -0.03556 0.44180 -0.56268 -1.10590 -1.33540 -0.49366 0.35590 -1.87868 -0.04978 -0.13531 1.11000 1.43425 1.47562 0.47951 0.14095 -1.50411 -0.80541 1.16063 1.83889 -0.14269 -0.75861 -1.13969 -0.02247 0.28105 0.25285 0.69685 0.59042 -1.78464 1.70076 -0.15104 1.30153 -0.26123 -1.92728 2.30345 1.19735 -1.46682 -1.51145 -0.18619 -0.02617 -0.06020 0.07657 -0.02866 0.01043 -0.00607 -0.13983 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13231 0.85938 0.94704 0.89139 1.06455 1.11475 1.26420 0.22597 0.28130 0.44112 1.17426 0.81416 0.72897 0.58025 0.87165 0.92034 0.86713 0.04637 0.18197 0.07605 1.17426 0.81420 0.72462 0.63098 0.93953 0.85212 0.88765 0.34369 0.05786 0.11699 1.17438 0.81408 0.74686 0.55716 0.72654 0.96612 0.88497 0.00352 0.20166 0.06782 1.17450 0.81403 0.76462 0.47986 0.79905 0.92864 0.85308 0.18839 0.02941 0.15607 1.17441 0.81411 0.75694 0.47950 0.80899 0.93305 0.86761 0.17395 0.05117 0.15896 1.17432 0.81428 0.74461 0.44382 0.86564 0.92930 0.83690 0.06100 0.12227 0.26128 1.17443 0.81418 0.77125 0.42460 0.93169 0.80162 0.82986 0.12618 0.05309 0.20266 0.52216 0.22650 0.51490 0.24556 0.51657 0.23066 0.52228 0.22761 0.51998 0.23609 0.51897 0.23591 0.51556 0.24666 0.52114 0.24197 1.0847 1.0212 0.4038 1.5436 -46.2398 -45.5313 -46.8419 -2.2507 0.2502 -0.8295 -0.0355 0.6730 -0.6375 -2.2507 0.2502 -0.8295 -10.8851 1.1884 -0.3325 5.8628 3.5102 -7.9089 3.1158 -2.7036 -0.8523 1.3001 -379.2380 -300.1156 -211.0391 5.1926 7.0226 -6.9995 -2.7780 -5.6811 2.6989 -119.1981 -91.1072 -86.3556 -2.1739 -1.7397 2.3734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:16OCCCC3C3C3C3HHHHHHHH/rB:;s2;s1s3;s2;s4s5;s2;s1s7;s2;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.885755 0.000000 2.493679 1.561832 0.000000 1.520574 2.364669 1.548475 0.000000 3.081566 1.542879 2.395074 2.347907 0.000000 2.464123 2.379285 2.398557 1.526230 1.366753 0.000000 2.451526 1.534589 2.484170 2.816358 2.444972 3.042088 0.000000 1.408671 2.489515 2.775080 2.463697 3.018950 3.015784 1.366224 0.000000 3.950353 1.100873 2.258585 3.380654 2.243400 3.314131 2.207779 3.408069 0.000000 3.449242 2.217367 1.103421 2.182058 2.761750 2.752121 3.466228 3.858939 2.575013 0.000000 2.684561 2.238868 1.102263 2.224079 3.384828 3.384346 2.691706 2.849003 2.748634 1.808502 0.000000 2.072452 3.400699 2.267574 1.098983 3.317447 2.250503 3.858586 3.317184 4.351508 2.584429 2.721691 0.000000 4.023713 2.333707 3.436810 3.411910 1.095053 2.200775 3.071385 3.782901 2.684435 3.696497 4.403312 4.344853 0.000000 3.066607 3.441524 3.438480 2.320170 2.205895 1.093289 3.970707 3.763924 4.340949 3.684810 4.396550 2.688626 2.676111 0.000000 3.430736 2.307582 3.455943 3.909299 3.204659 4.010018 1.093587 2.134027 2.558577 4.371883 3.541232 4.950168 3.549799 4.886178 0.000000 2.065226 3.528416 3.827612 3.415400 4.003104 3.953401 2.188357 1.093810 4.367333 4.921389 3.749690 4.127364 4.650299 4.550327 2.544322 0.000000 3.1083743 2.7281822 2.1870285 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 10632 LenC2= 2067 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.50D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -346.106648447162 -346.141412699082 -0.034764251919 -346.212663105385 -0.071250406303 -346.024320856407 0.188342248978 -346.211849348090 -0.187528491683 -346.235581528233 -0.023732180143 -346.235634652809 -0.000053124576 -346.235648923225 -0.000014270416 -346.235650263336 -0.000001340112 -346.235715700228 -0.000065436892 -346.235715783246 -0.000000083017 -346.235715748588 0.000000034657 -346.235715837004 -0.000000088416 -346.235715840886 -0.000000003881 -346.235715841113 -0.000000000227 -346.235715841129 -0.000000000016 -346.235715841134 -0.000000000005 -346.235715841 17 3.450390741120e+02 -1.552944239867e+03 4.886041952775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11822389. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26768195e-01 4.01772278e-01 1.58871266e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019151828 -0.014952014 -0.004007887 0.006423742 0.010841010 0.013112170 -0.006090403 0.001589779 0.015831806 0.030790401 -0.007305398 0.014819963 0.003489649 0.012203555 -0.010442919 0.006149036 -0.014506476 -0.006556012 0.006300628 0.015108403 -0.000478500 -0.010322679 -0.002275353 -0.005297841 0.000045974 0.007615447 0.000170937 0.002856803 -0.002758743 -0.000472623 -0.003948429 -0.000120511 0.003324829 -0.009174003 -0.007666477 -0.001195208 0.004284069 0.006960491 -0.006819343 0.001734937 -0.007761767 -0.006450217 -0.004872063 0.004390040 -0.001986541 -0.008515834 -0.001361988 -0.003552614 0.030790401 0.009145809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -346.243565904538 -346.243828636867 -0.000262732329 -346.243758472112 0.000070164755 -346.243899228516 -0.000140756404 -346.243907348641 -0.000008120124 -346.243907786160 -0.000000437520 -346.244000303046 -0.000092516885 -346.244000411474 -0.000000108429 -346.244000374530 0.000000036944 -346.244000430508 -0.000000055977 -346.244000434436 -0.000000003928 -346.244000434618 -0.000000000181 -346.244000434632 -0.000000000015 -346.244000434634 -0.000000000002 -346.244000435 14 3.444843926124e+02 -1.541008160426e+03 4.830276954876e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11821912. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.19059 -1.29274 -0.58587 0.41079 -0.12538 -1.85964 1.66137 0.63623 0.30729 -0.99914 -0.87119 -0.57104 2.17627 -0.01921 -0.85526 -1.07093 -0.07789 0.37730 -0.37336 0.65613 0.49163 -2.00183 1.33082 0.04633 -0.35264 1.42201 -1.69874 2.13957 -1.31844 -1.31650 -1.58450 -0.18956 0.02064 -0.04686 0.07028 -0.02121 0.00233 -0.00262 -0.14084 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13243 0.85928 0.95425 0.90213 1.04802 1.09995 1.25145 0.25920 0.28802 0.44616 1.17433 0.81418 0.72762 0.60522 0.85892 0.91171 0.85239 0.05401 0.17882 0.07698 1.17430 0.81424 0.72501 0.64046 0.93802 0.84164 0.88114 0.31397 0.06140 0.11654 1.17453 0.81402 0.75075 0.58936 0.69771 0.95744 0.86761 0.02825 0.20450 0.06716 1.17456 0.81407 0.76397 0.50939 0.76791 0.91943 0.86023 0.19555 0.02971 0.14716 1.17445 0.81417 0.75588 0.50142 0.79520 0.92134 0.86931 0.18509 0.03664 0.14956 1.17436 0.81430 0.74378 0.45997 0.85264 0.91831 0.83530 0.06197 0.12132 0.26292 1.17450 0.81420 0.77180 0.44406 0.91472 0.79437 0.82333 0.12789 0.04886 0.20156 0.51762 0.24178 0.51196 0.25693 0.51217 0.23952 0.51918 0.23420 0.51262 0.25280 0.51179 0.25066 0.51125 0.25830 0.51464 0.25627 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C H H H H H H H H -0.240884 -0.254175 -0.506713 -0.151353 -0.181974 -0.203058 -0.244861 -0.115286 0.240603 0.231112 0.248306 0.246621 0.234576 0.237546 0.230447 0.229091 0.00000 3.93580628e-01 4.09367831e-01 1.30840509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0004 1.0405 0.3326 1.4812 -47.2209 -45.2960 -46.3458 -2.1880 0.4224 -1.0178 -0.9334 0.9916 -0.0582 -2.1880 0.4224 -1.0178 -15.0028 0.6427 -2.3229 5.1725 3.5490 -8.4877 2.3390 -2.8317 -1.5251 1.3968 -387.2356 -306.9395 -222.5655 6.1904 8.1670 -5.2339 -2.5716 -8.9182 3.2618 -121.8689 -92.2426 -89.4765 -2.0716 -2.7835 2.6715 0 -346.2440004 6.436E-9 7.04E-4 -0.6939298,0.7372226,-0.0432928,-1.6267085,0.3140803,-0.7567366 C01 [X(C7H8O1)] 0.3935806 0.4093678 0.1308405 @ -0.002662077 0.001254684 -0.001121673 -0.000630858 -0.000002890 -0.000482138 0.000240361 -0.000381957 -0.001132360 0.002528144 0.000597437 0.000293738 -0.000072006 0.000047878 -0.000093076 -0.000850873 -0.000404849 0.000639056 -0.000250628 -0.000085416 0.000006335 0.000827501 -0.001258411 0.000443743 0.000071385 -0.000326672 0.000224616 -0.000127056 0.000191627 0.000327646 0.000278623 -0.000060152 0.000065640 0.000172739 0.000267032 0.000049487 -0.000087355 -0.000252397 0.000285431 0.000076937 0.000319998 0.000306559 0.000292109 -0.000124924 0.000117155 0.000193053 0.000219013 0.000069842 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:16OCCCC3C3C3C3HHHHHHHH/rB:;s2;s1s3;s2;s4s5;s2;s1s7;s2;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000138331 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:5,6,7,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:16OCCCC3C3C3C3HHHHHHHH/rB:;s2;s1s3;s2;s4s5;s2;s1s7;s2;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22973.inp" -scrdir="/scratch/" chk=000138331-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 000138331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002641 0.000691 0.008546 0.003290 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.357540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 367.2520459434 96 224 96 29 29 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:16OCCCC3C3C3C3HHHHHHHH/rB:;s2;s1s3;s2;s4s5;s2;s1s7;s2;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.885755 0.000000 2.493679 1.561832 0.000000 1.520574 2.364670 1.548476 0.000000 3.081566 1.542879 2.395074 2.347907 0.000000 2.464124 2.379285 2.398557 1.526230 1.366752 0.000000 2.451526 1.534589 2.484170 2.816358 2.444973 3.042088 0.000000 1.408671 2.489515 2.775081 2.463698 3.018950 3.015784 1.366224 0.000000 3.950352 1.100872 2.258584 3.380654 2.243400 3.314130 2.207779 3.408069 0.000000 3.449243 2.217367 1.103421 2.182058 2.761751 2.752122 3.466228 3.858940 2.575012 0.000000 2.684561 2.238868 1.102262 2.224079 3.384827 3.384346 2.691706 2.849003 2.748634 1.808502 0.000000 2.072453 3.400700 2.267575 1.098983 3.317447 2.250504 3.858587 3.317185 4.351508 2.584430 2.721690 0.000000 4.023713 2.333708 3.436810 3.411911 1.095053 2.200775 3.071386 3.782902 2.684436 3.696497 4.403312 4.344854 0.000000 3.066607 3.441524 3.438480 2.320170 2.205894 1.093289 3.970707 3.763924 4.340948 3.684810 4.396549 2.688626 2.676110 0.000000 3.430737 2.307582 3.455943 3.909300 3.204660 4.010018 1.093587 2.134027 2.558578 4.371883 3.541233 4.950169 3.549800 4.886179 0.000000 2.065225 3.528416 3.827612 3.415400 4.003104 3.953401 2.188357 1.093810 4.367333 4.921389 3.749690 4.127364 4.650299 4.550327 2.544322 0.000000 C7H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:16OCCCC3C3C3C3HHHHHHHH/rB:;s2;s1s3;s2;s4s5;s2;s1s7;s2;s3;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 3.1083738 2.7281816 2.1870283 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= 10632 LenC2= 2067 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.50D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -346.128547489215 -346.159926267599 -0.031378778384 -346.222661220589 -0.062734952990 -346.031908527816 0.190752692772 -346.219213608410 -0.187305080594 -346.243856859928 -0.024643251518 -346.243893209311 -0.000036349384 -346.243910783733 -0.000017574422 -346.243911843455 -0.000001059721 -346.243975786285 -0.000063942831 -346.243975813020 -0.000000026735 -346.243975827929 -0.000000014909 -346.243975881448 -0.000000053519 -346.243975886673 -0.000000005225 -346.243975886755 -0.000000000082 -346.243975886766 -0.000000000011 -346.243975886771 -0.000000000005 -346.243975887 17 3.444845306149e+02 -1.541008278430e+03 4.830277259851e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11822072. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11818812. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.81D-15 1.96D-09 XBig12= 1.56D+02 7.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.81D-15 1.96D-09 XBig12= 3.95D+01 1.52D+00. 48 vectors produced by pass 2 Test12= 3.81D-15 1.96D-09 XBig12= 1.57D-01 5.03D-02. 48 vectors produced by pass 3 Test12= 3.81D-15 1.96D-09 XBig12= 3.58D-05 8.94D-04. 28 vectors produced by pass 4 Test12= 3.81D-15 1.96D-09 XBig12= 5.81D-09 9.80D-06. 3 vectors produced by pass 5 Test12= 3.81D-15 1.96D-09 XBig12= 2.80D-13 7.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 223 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.496 -0.365 76.688 -0.678 0.021 56.218 118.425 13.476 174.552 0.272 3.066 85.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT312.400S 2017-07-12T16:00:08.000+02:00 -18.78360 -9.95832 -9.94426 -9.91705 -9.91021 -9.90033 -9.90005 -9.89403 -0.95306 -0.77907 -0.70080 -0.64810 -0.60258 -0.56544 -0.48656 -0.47357 -0.47119 -0.41556 -0.40369 -0.38211 -0.35772 -0.35517 -0.33651 -0.31935 -0.30308 -0.28516 -0.26817 -0.22027 -0.18166 -0.04177 -0.00610 0.07814 0.11273 0.11531 0.12436 0.12905 0.13179 0.13614 0.14357 0.15208 0.16619 0.18504 0.20741 0.20987 0.24798 0.25036 0.26965 0.27886 0.29299 0.30174 0.30344 0.32069 0.34740 0.36006 0.37461 0.38913 0.39552 0.40706 0.41680 0.43332 0.43873 0.46003 0.46851 0.51113 0.54037 0.54058 0.59823 0.62259 0.65893 0.70482 0.80449 0.84558 0.86590 0.92193 0.94356 0.96612 0.98061 1.05234 1.08963 1.12528 1.14064 1.18798 1.19741 1.21454 1.25262 1.30179 1.39796 1.75567 22.34492 22.47303 22.53185 22.59315 22.63118 22.67456 22.68646 41.53512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C H H H H H H H H -0.240922 -0.254151 -0.506675 -0.151299 -0.182084 -0.203154 -0.244834 -0.115265 0.240594 0.231101 0.248290 0.246608 0.234649 0.237592 0.230443 0.229107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.240922 -0.013557 -0.027284 0.095309 0.052565 0.034438 -0.014391 0.113842 0.00000 3.77409005e-01 4.26479023e-01 1.23456542e-01 6.94957839e+01 -3.65319437e-01 7.66884181e+01 -6.77744666e-01 2.14591603e-02 5.62176519e+01 -4.7127 -0.0007 -0.0006 0.0008 19.9336 30.8816 269.0960 296.2263 417.1486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 269.0812 296.2172 417.1437 425.2713 548.0486 564.8009 656.3867 706.7840 727.2588 758.1819 790.5253 859.3690 874.4519 893.2928 903.0742 922.5864 931.8506 977.9293 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