Gaussian 09 GINC-KIMIK2131 CBGUSER 000074392 EM64L-G09RevD.01 6-Jun-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 164.14501279999996 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:8SSFFFFCC/rB:;;;;;s1s2s3s4;s1s2s5s6;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10518.inp" -scrdir="/scratch/" chk=000074392.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 000074392 1 2 3 4 5 6 7 8 32 32 19 19 19 19 12 12 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 0 0 1 1 1 1 0 0 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 1 1 2 2 3 4 5 6 7 8 7 8 7 7 8 8 1.8252 1.8253 1.8252 1.8253 1.3459 1.3449 1.3449 1.3458 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 7 7 1 1 1 2 2 3 1 1 1 2 2 5 1 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 3 4 3 4 4 2 5 6 5 6 6 80.2149 80.2115 88.219 114.668 114.506 114.6599 114.5064 109.1776 88.2131 114.4858 114.6853 114.5155 114.6405 109.192 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 8 8 8 7 7 7 8 8 8 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 7 7 7 8 8 8 2 3 4 2 5 6 1 3 4 1 5 6 -35.2706 81.1573 -151.496 35.2684 -80.9605 151.6751 35.2695 -81.166 151.4946 -35.2675 80.9339 -151.7156 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 44 100 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 8 8 8 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= 7916 LenC2= 1467 LenP2D= 5050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.88D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00568 0.07074 0.12445 0.14995 0.16366 0.16408 0.16408 0.16435 0.16436 0.19121 0.24224 0.24301 0.24436 0.27077 0.41630 0.52071 0.56015 0.56029 RFO step: Lambda=-2.99249630D-06. 1 2 3 0.00280336 0.00000527 0.00000000 0.00000513 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.58741 3.58745 3.58742 3.58744 2.66276 2.65791 2.66265 2.65800 1.39877 1.39877 1.74283 1.96863 1.97121 1.96863 1.97121 1.84539 1.74281 1.96865 1.97120 1.96863 1.97122 1.84540 0.00025 2.09413 -2.09782 -0.00025 -2.09412 2.09781 -0.00025 -2.09413 2.09782 0.00025 2.09414 -2.09779 -0.00012 -0.00013 -0.00012 -0.00013 -0.00019 0.00081 -0.00016 0.00079 0.00007 0.00007 -0.00007 0.00011 -0.00005 0.00011 -0.00005 -0.00004 -0.00007 0.00011 -0.00005 0.00011 -0.00005 -0.00004 -0.00009 0.00004 0.00003 0.00009 -0.00005 -0.00003 0.00009 -0.00004 -0.00003 -0.00009 0.00004 0.00003 -0.00135 -0.00137 -0.00135 -0.00137 -0.00079 0.00134 -0.00076 0.00131 -0.00023 -0.00023 0.00023 0.00081 -0.00006 0.00081 -0.00005 -0.00155 0.00024 0.00079 -0.00004 0.00081 -0.00006 -0.00156 0.00236 0.00379 0.00231 -0.00236 -0.00379 -0.00230 -0.00236 -0.00379 -0.00231 0.00236 0.00378 0.00229 -0.00007 -0.00009 -0.00008 -0.00009 -0.00004 0.00159 0.00001 0.00156 0.00018 0.00018 -0.00018 0.00040 -0.00075 0.00040 -0.00075 0.00079 -0.00018 0.00040 -0.00074 0.00040 -0.00075 0.00079 -0.00061 -0.00006 0.00072 0.00061 0.00007 -0.00071 0.00061 0.00006 -0.00072 -0.00061 -0.00007 0.00071 -0.00142 -0.00146 -0.00143 -0.00145 -0.00083 0.00294 -0.00075 0.00287 -0.00006 -0.00006 0.00004 0.00121 -0.00081 0.00121 -0.00081 -0.00076 0.00006 0.00118 -0.00079 0.00121 -0.00081 -0.00077 0.00175 0.00373 0.00303 -0.00175 -0.00373 -0.00301 -0.00175 -0.00373 -0.00303 0.00175 0.00371 0.00300 3.58599 3.58599 3.58599 3.58599 2.66193 2.66085 2.66190 2.66087 1.39871 1.39871 1.74288 1.96984 1.97040 1.96984 1.97041 1.84463 1.74288 1.96983 1.97041 1.96983 1.97041 1.84463 0.00199 2.09785 -2.09479 -0.00199 -2.09785 2.09479 -0.00199 -2.09786 2.09478 0.00199 2.09785 -2.09479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000809 0.000212 0.006008 0.002804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.398472e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 2 3 4 5 6 7 8 7 8 7 7 8 8 1.8984 1.8984 1.8984 1.8984 1.4091 1.4065 1.409 1.4066 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0008 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 7 7 1 1 1 2 2 3 1 1 1 2 2 5 1 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 3 4 3 4 4 2 5 6 5 6 6 80.1436 80.1436 99.857 112.7943 112.9421 112.7939 112.9421 105.7328 99.8558 112.7951 112.9413 112.7941 112.9425 105.7334 -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 = 0.0|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 8 8 8 7 7 7 8 8 8 7 7 1 1 1 1 1 1 2 2 2 2 2 7 7 7 8 8 8 7 7 7 8 8 2 3 4 2 5 6 1 3 4 1 5 0.0141 119.9845 -120.196 -0.0141 -119.9844 120.1954 -0.0141 -119.9848 120.196 0.0141 119.9851 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 164.14501279999996 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:8SSFFFFCC/rB:;;;;;s1s2s3s4;s1s2s5s6;/rC:;;;;;;;; 0.000000 2.540800 0.000000 2.681994 2.681928 0.000000 2.678848 2.678905 2.192993 0.000000 2.678685 2.679179 2.781800 4.232019 0.000000 2.682243 2.681653 4.238303 4.718902 2.193152 0.000000 1.825175 1.825234 1.345873 1.344867 2.887327 3.593974 0.000000 1.825267 1.825336 2.892659 3.591376 1.344930 1.345766 2.351700 0.000000 2.4477727 1.1992395 1.1990308 -24.34277 -10.14670 -10.14665 -7.75022 -7.75019 -5.77319 -5.77317 -5.76953 -5.76951 -5.75705 -5.75704 -1.23930 -1.23445 -1.17413 -1.17049 -0.89040 -0.71783 -0.67962 -0.61342 -0.56531 -0.55352 -0.54736 -0.53014 -0.47816 -0.46912 -0.41833 -0.41298 -0.41174 -0.40768 -0.39894 -0.39020 -0.34208 -0.30790 -0.30736 -0.22651 -0.10961 -0.03133 -0.01881 -0.01220 0.03644 0.04685 0.08600 0.09107 0.23036 0.24223 0.24331 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0.14301 -0.00006 0.07576 -0.00003 -0.00004 0.08271 0.00003 -0.19859 0.00285 0.00001 -0.00005 0.00129 -0.00001 0.11352 0.00001 0.00003 0.00591 -0.00006 -0.03074 -0.00002 0.00013 0.00010 -0.00004 0.00009 0.00010 -0.03287 0.01917 -0.00001 0.06515 -0.00001 0.00000 -0.00001 0.01140 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00284 0.00003 0.00004 -0.00085 0.00046 0.00030 0.00008 -0.00541 0.00007 0.00018 0.00072 0.00253 0.00205 -0.00098 0.00032 0.00044 0.00043 0.02041 -0.01579 0.01165 -0.00338 0.07690 0.00001 0.14048 0.04496 -0.03271 0.04853 -0.00002 0.05213 -0.12981 -0.00002 -0.00005 -0.00012 -0.03247 -0.03492 0.01589 0.04340 0.00003 0.00041 -0.04460 0.00000 -0.37721 -0.00026 0.00109 -0.14352 -0.77070 0.23067 -0.62329 -0.47269 1.65162 -1.16682 -0.00433 0.00014 -0.39807 -0.56740 0.58311 0.00004 0.16311 0.00003 -0.70106 0.23437 -0.00036 0.43166 0.01283 0.90080 0.36496 -0.32254 -0.00036 0.40881 -0.00035 0.50654 0.71407 0.00524 0.43527 0.00128 1.59061 1.85221 0.33031 0.14454 -0.88121 0.21468 0.00002 0.00005 -0.07237 -0.00006 -0.39787 0.20257 -0.01897 -0.00002 0.16990 -0.19754 0.02644 0.03190 -0.10438 -0.00479 -0.01105 -0.00001 0.00003 0.00003 0.00091 -0.00006 -0.00105 -0.00002 -0.00185 -0.00143 0.00014 0.00057 -0.00037 -0.00030 -0.00132 0.00043 0.00123 0.00123 0.00729 -0.00786 -0.00430 -0.01362 0.03673 0.00000 0.03048 0.03226 -0.01890 -0.00343 0.00000 0.06221 -0.02357 0.00001 -0.00002 0.00001 0.01476 0.08695 0.01380 -0.06184 -0.00003 -0.00052 0.05676 0.00003 -0.09304 0.00023 -0.00105 0.16723 0.13478 0.70369 -0.65431 0.30900 0.19845 -0.89754 -0.00275 0.00001 1.39562 0.87900 0.02868 -0.00029 -0.54176 -0.00025 -0.33763 -0.49743 -0.00076 0.54667 -0.00107 -0.03210 0.06823 -0.36628 -0.00054 0.27227 0.00016 -0.34375 -0.38936 0.00792 0.60164 -0.00001 1.24033 0.28787 -0.55772 -0.80351 0.46340 -0.26434 -0.00009 -0.00003 -0.12919 -0.00004 0.01867 0.15028 -0.02505 0.00011 0.10958 -0.02396 -0.07648 -0.08041 0.05409 0.05710 -0.00889 0.00002 -0.00025 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00481 0.00119 0.00183 -0.00225 0.00006 0.00019 0.00079 -0.00079 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00925 -0.00004 -0.00002 0.00000 0.00003 0.09804 0.00007 0.00001 0.10448 0.03113 -0.03657 0.00009 0.00001 -0.00003 0.00001 -0.02543 -0.05111 -0.00046 0.02433 -0.00008 -0.37893 0.49413 0.00275 0.00072 0.00019 0.00016 0.00032 0.00063 -0.00463 1.49046 -1.85829 0.00078 0.00086 0.00001 -0.29899 0.00002 -0.37954 0.00062 0.00034 -1.20757 -0.00043 -0.95245 0.01329 -0.00027 0.00044 -0.31699 0.00041 0.50111 0.00029 0.00150 1.59293 -0.01525 -1.53418 -0.00173 -0.00003 -0.00002 -0.00035 0.00034 0.00030 -0.03292 -0.08089 0.00009 -0.22126 0.00003 -0.00010 -0.00006 0.34512 -0.00003 0.00006 -0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.07239 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 0.74112 1.22724 0.97851 1.00752 1.10014 0.81231 1.78704 1.80887 1.80025 0.21267 0.20840 0.21022 0.55339 0.84538 0.72507 0.24376 0.79191 0.53130 0.74112 1.22724 0.97851 1.00752 1.10014 0.81232 1.78704 1.80885 1.80027 0.21267 0.20840 0.21021 0.55340 0.84509 0.72531 0.24381 0.79139 0.53187 1.13101 0.86126 1.03081 0.89583 1.40141 1.11121 1.41360 0.46636 0.28043 0.47666 1.13099 0.86127 1.03151 0.89676 1.16609 1.35172 1.41180 0.30812 0.44824 0.48000 1.13100 0.86126 1.03076 0.89557 1.40191 1.11105 1.41376 0.46665 0.27955 0.47667 1.13099 0.86126 1.03156 0.89700 1.16448 1.35289 1.41173 0.30788 0.44906 0.47997 1.17444 0.81404 0.74927 0.68828 0.80341 0.72808 0.94414 0.12449 0.10510 0.12875 1.17444 0.81404 0.74931 0.68806 0.80315 0.72820 0.94419 0.12435 0.10519 0.12872 -0.0026 0.5878 -0.0006 0.5878 -59.2762 -60.6674 -57.9327 -0.0011 0.0007 0.0008 0.0159 -1.3753 1.3594 -0.0011 0.0007 0.0008 0.0296 -28.4111 0.0104 -0.0140 -9.8221 0.0017 0.0086 -8.1233 0.0064 0.0022 -617.6746 -242.7812 -313.9378 0.0254 0.0091 -0.0008 -0.0269 0.0070 -0.0363 -142.4363 -138.5308 -89.3565 -0.0049 0.0017 0.0002 0 0 0 0 0 0 0 0 164.14501279999996 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:8SSFFFFCC/rB:;;;;;s1s2s3s4;s1s2s5s6;/rC:;;;;;;;; 0.000000 2.905437 0.000000 2.768028 2.768027 0.000000 2.768336 2.768341 2.244662 0.000000 2.768015 2.767995 4.140582 4.712695 0.000000 2.768379 2.768394 4.712779 4.147092 2.244663 0.000000 1.898376 1.898381 1.409070 1.406506 3.479295 3.480601 0.000000 1.898398 1.898392 3.479338 3.480573 1.409012 1.406553 2.444161 0.000000 2.1909094 1.1039383 1.0168186 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= 94 94 94 94 94 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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= 7916 LenC2= 1447 LenP2D= 4920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.46D-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= 93 93 93 93 93 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1270.88680638005 -1270.92754406835 -0.040737688305 -1271.00752974225 -0.079985673900 -1271.00836682408 -0.000837081826 -1271.00879684187 -0.000430017795 -1271.00893205477 -0.000135212897 -1271.00893547755 -0.000003422779 -1271.00897330945 -0.000037831903 -1271.00897344273 -0.000000133281 -1271.00897340341 0.000000039319 -1271.00897352873 -0.000000125312 -1271.00897352918 -0.000000000457 -1271.00897352930 -0.000000000116 -1271.00897352930 0.000000000002 -1271.00897353 14 1.268185993438e+03 -4.229018945111e+03 1.085178662868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808160. IVT= 47558 IEndB= 47558 NGot= 4160749568 MDV= 4149860515 LenX= 4149860515 LenY= 4149850858 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. -1.01554614e-03 2.31239490e-01 -2.49608460e-04 1 2 3 4 5 6 7 8 16 16 9 9 9 9 6 6 -0.000136866 0.000083277 -0.110744481 -0.000127471 0.000134996 0.110702508 0.013242543 -0.045062406 0.000017220 0.036909189 0.018287013 -0.000011824 -0.013582653 -0.046076615 0.000034172 -0.035914942 0.017940671 -0.000035057 -0.028382102 0.027000460 0.000010036 0.027992301 0.027692605 0.000027426 0.110744481 0.038420073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1271.06268926357 -1271.06272876497 -0.000039501398 -1271.06272522328 0.000003541681 -1271.06273368382 -0.000008460538 -1271.06273371398 -0.000000030157 -1271.06273372069 -0.000000006708 -1271.06273372121 -0.000000000525 -1271.06273372121 0.000000000004 -1271.06273372122 -0.000000000014 -1271.06273372 9 1.267117847073e+03 -4.165008461367e+03 1.054038000110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808160. IVT= 47558 IEndB= 47558 NGot= 4160749568 MDV= 4149860515 LenX= 4149860515 LenY= 4149850858 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.165605 -88.165604 -24.334165 -24.334155 -24.333279 -24.333262 -10.153025 -10.153012 -7.766560 -7.766543 -5.790051 -5.790050 -5.786171 -5.786159 -5.774399 -5.774394 -1.196679 -1.194693 -1.139092 -1.138609 -0.844002 -0.724002 -0.665546 -0.595182 -0.536113 -0.529173 -0.525714 -0.499079 -0.481164 -0.449468 -0.402054 -0.400883 -0.396644 -0.385932 -0.385206 -0.379439 -0.342912 -0.319800 -0.295209 -0.266727 -0.150857 -0.051688 -0.046024 -0.041450 0.006980 0.016902 0.031116 0.040198 0.234168 0.246100 0.249998 0.263447 0.303209 0.324141 0.393577 0.477502 0.488986 0.493763 0.494581 0.551071 0.594542 0.640408 0.681812 0.701457 0.756350 0.791920 0.801780 0.818886 0.834745 0.837822 0.938562 0.986800 0.988894 1.005530 1.073027 1.169846 1.643313 1.803069 1.808675 1.851734 5.009402 5.042380 5.066694 5.087915 5.111414 5.146269 7.193654 7.267662 22.247075 22.309101 52.826125 52.891374 52.899234 52.916169 191.420217 191.507507 121.095906 121.096049 37.167416 37.167524 37.167498 37.167562 15.962859 15.964375 18.392509 18.392480 17.453634 17.453667 17.457762 17.458048 17.474731 17.474892 3.418505 3.458668 3.889984 3.899878 2.108537 2.448711 2.775635 3.037636 2.760715 1.855660 2.911793 2.390491 2.438533 2.795651 2.968742 3.161241 3.276935 3.257117 3.070484 3.443918 3.041786 2.412939 2.256323 2.132131 2.308623 2.833722 3.803748 2.589473 3.096243 2.955901 2.772850 3.821377 1.770872 1.595124 2.027146 2.029290 1.797743 1.635887 2.780431 2.527200 2.579213 2.708126 2.869763 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10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 0.74117 1.22717 0.97954 1.00684 1.11931 0.80793 1.78636 1.81294 1.79339 0.21279 0.20757 0.21142 0.54189 0.89845 0.63785 0.28332 0.90935 0.38633 0.74117 1.22717 0.97954 1.00684 1.11931 0.80793 1.78636 1.81294 1.79339 0.21279 0.20757 0.21142 0.54189 0.89845 0.63785 0.28332 0.90935 0.38633 1.13106 0.86124 1.03265 0.91028 1.28661 1.20485 1.40796 0.40862 0.38599 0.48519 1.13106 0.86124 1.03270 0.90986 1.28601 1.20623 1.40795 0.40739 0.38558 0.48456 1.13106 0.86124 1.03265 0.91027 1.28719 1.20429 1.40796 0.40893 0.38564 0.48518 1.13106 0.86124 1.03270 0.90987 1.28544 1.20679 1.40795 0.40708 0.38593 0.48457 1.17483 0.81395 0.76272 0.70526 0.77649 0.67510 0.88297 0.12320 0.13841 0.15641 1.17483 0.81395 0.76272 0.70525 0.77649 0.67510 0.88297 0.12321 0.13840 0.15641 Mulliken charges: 1 1 2 3 4 5 6 7 8 S S F F F F C C 0.436386 0.436386 -0.114466 -0.112591 -0.114427 -0.112622 -0.209341 -0.209325 0.00000 -5.23174222e-05 9.38558673e-03 -3.62261820e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0239 0.0000 0.0239 -62.2986 -62.2491 -55.0932 0.0007 -0.0001 0.0028 -2.4183 -2.3688 4.7871 0.0007 -0.0001 0.0028 0.0013 -0.0245 -0.0020 0.0006 0.0520 -0.0008 0.0005 -0.0204 -0.0008 -0.0001 -702.2480 -209.3070 -362.7937 -0.1879 -0.0025 -0.2285 -0.0359 -0.0012 -0.0223 -159.3182 -161.6427 -101.2382 -0.0006 -0.0006 -0.0512 0 -1271.0627337 3.649E-9 4.112E-4 -1.7979756,-1.7611305,3.5591061,0.0005305,-0.000078,0.00208 C01 [X(C2F4S2)] -0.0000523 0.0093856 -0.0000036 @ -0.000003498 0.000150422 0.000251398 -0.000002318 0.000151273 -0.000251376 -0.000038698 0.000205092 -0.000000223 0.000468029 0.000660306 -0.000000299 0.000024397 0.000185578 -0.000000797 -0.000456330 0.000640635 0.000000630 -0.000518368 -0.001014908 0.000001333 0.000526787 -0.000978399 -0.000000666 164.14501279999996 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:8SSFFFFCC/rB:;;;;;s1s2s3s4;s1s2s5s6;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000074392 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2F4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.14501279999996 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:8SSFFFFCC/rB:;;;;;s1s2s3s4;s1s2s5s6;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28708.inp" -scrdir="/scratch/" chk=000074392-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 000074392 1 2 3 4 5 6 7 8 32 32 19 19 19 19 12 12 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 0 0 1 1 1 1 0 0 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| 0.001014 0.000411 0.003972 0.002081 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.065328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.7898649635 96 216 96 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 164.14501279999996 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:8SSFFFFCC/rB:;;;;;s1s2s3s4;s1s2s5s6;/rC:;;;;;;;; 0.000000 2.905437 0.000000 2.768028 2.768027 0.000000 2.768336 2.768341 2.244663 0.000000 2.768015 2.767995 4.140583 4.712695 0.000000 2.768380 2.768394 4.712779 4.147093 2.244662 0.000000 1.898376 1.898381 1.409069 1.406506 3.479295 3.480601 0.000000 1.898398 1.898392 3.479338 3.480573 1.409011 1.406554 2.444161 0.000000 C2F4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 164.14501279999996 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:8SSFFFFCC/rB:;;;;;s1s2s3s4;s1s2s5s6;/rC:;;;;;;;; 2.1909094 1.1039383 1.0168185 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= 7916 LenC2= 1447 LenP2D= 4920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.46D-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= 93 93 93 93 93 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1270.91059296936 -1270.95396129669 -0.043368327324 -1271.06132419074 -0.107362894056 -1271.06133797782 -0.000013787080 -1271.06247871375 -0.001140735928 -1271.06274828395 -0.000269570197 -1271.06275380691 -0.000005522957 -1271.06273358378 0.000020223125 -1271.06273360462 -0.000000020838 -1271.06273359073 0.000000013888 -1271.06273371603 -0.000000125299 -1271.06273371658 -0.000000000547 -1271.06273371669 -0.000000000114 -1271.06273371670 -0.000000000007 -1271.06273372 14 1.267117846826e+03 -4.165008428372e+03 1.054037982867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808120. IVT= 47518 IEndB= 47518 NGot= 939524096 MDV= 928635083 LenX= 928635083 LenY= 928625426 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 939523916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11761780. 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 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.30D-15 3.70D-09 XBig12= 1.09D+02 6.37D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.30D-15 3.70D-09 XBig12= 2.92D+01 1.98D+00. 24 vectors produced by pass 2 Test12= 8.30D-15 3.70D-09 XBig12= 4.86D-01 2.90D-01. 24 vectors produced by pass 3 Test12= 8.30D-15 3.70D-09 XBig12= 2.76D-03 1.54D-02. 24 vectors produced by pass 4 Test12= 8.30D-15 3.70D-09 XBig12= 1.36D-06 3.32D-04. 12 vectors produced by pass 5 Test12= 8.30D-15 3.70D-09 XBig12= 2.20D-09 1.10D-05. 3 vectors produced by pass 6 Test12= 8.30D-15 3.70D-09 XBig12= 7.40D-13 1.57D-07. 1 vectors produced by pass 7 Test12= 8.30D-15 3.70D-09 XBig12= 5.32D-16 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 136 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.469 0.000 60.161 0.000 0.000 35.417 128.200 0.000 126.974 -0.001 0.001 62.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT111S Tue Jun 6 16:59:27 2017 -88.16561 -88.16560 -24.33416 -24.33415 -24.33328 -24.33326 -10.15302 -10.15301 -7.76656 -7.76654 -5.79005 -5.79005 -5.78617 -5.78616 -5.77440 -5.77439 -1.19668 -1.19469 -1.13909 -1.13861 -0.84400 -0.72400 -0.66555 -0.59518 -0.53611 -0.52917 -0.52571 -0.49908 -0.48116 -0.44947 -0.40205 -0.40088 -0.39664 -0.38593 -0.38521 -0.37944 -0.34291 -0.31980 -0.29521 -0.26673 -0.15086 -0.05169 -0.04602 -0.04145 0.00698 0.01690 0.03112 0.04020 0.23417 0.24610 0.25000 0.26345 0.30321 0.32414 0.39358 0.47750 0.48899 0.49376 0.49458 0.55107 0.59454 0.64041 0.68181 0.70146 0.75635 0.79192 0.80178 0.81889 0.83474 0.83782 0.93856 0.98680 0.98889 1.00553 1.07303 1.16985 1.64331 1.80307 1.80868 1.85173 5.00940 5.04238 5.06669 5.08792 5.11141 5.14627 7.19365 7.26766 22.24707 22.30910 52.82613 52.89137 52.89923 52.91617 191.42022 191.50751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 S S F F F F C C 0.436386 0.436386 -0.114466 -0.112591 -0.114427 -0.112622 -0.209340 -0.209325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S F F F F C C 0.436386 0.436386 -0.114466 -0.112591 -0.114427 -0.112622 -0.209340 -0.209325 0.00000 4.32072441e-05 -1.86304707e-07 -9.38473270e-03 6.34691234e+01 -8.64722735e-05 6.01609973e+01 -4.19676212e-04 2.70422456e-04 3.54168161e+01 -15.9666 -0.0018 -0.0016 0.0018 3.9306 7.4665 44.8493 203.2776 253.0361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8493 203.2773 253.0337 290.9342 298.0342 334.5005 373.7286 385.7518 385.9684 474.9843 561.8037 581.1630 712.9033 849.8447 954.7679 978.4725 1008.0808 1056.7307 21.8497 18.9984 22.8453 18.4354 23.6150 16.7373 26.5543 23.5077 19.5864 30.2302 17.8477 17.7659 12.4166 13.1404 13.7828 13.5532 13.4642 13.1134 0.0259 0.4625 0.8618 0.9194 1.2359 1.1034 2.1852 2.0610 1.7191 4.0184 3.3190 3.5354 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