Gaussian 09 GINC-KIMIK2075 CBGUSER 000012317 EM64L-G09RevD.01 22-Apr-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 71.0299032 0 1 AuxInfo=1/0/N:5,4,3,1,2/rA:12FOCCCHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12094.inp" -scrdir="/scratch/" chk=000012317.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 000012317 1 2 3 4 5 6 7 8 9 10 11 12 19 16 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 3 4 4 5 5 5 4 3 5 4 6 7 8 9 10 11 12 1.3613 1.4212 1.4212 1.5123 1.0953 1.0957 1.0931 1.0936 1.0943 1.0932 1.0943 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 3 2 2 2 4 4 6 1 1 1 3 3 8 2 2 2 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 4 6 7 6 7 7 3 8 9 8 9 9 10 11 12 11 12 12 111.5424 108.7962 109.8992 109.1279 110.0052 109.5375 109.4564 108.6093 108.2274 107.2454 111.5507 111.423 109.6316 110.5168 108.3549 110.5273 108.6126 110.1672 108.5982 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 5 5 5 3 3 3 2 2 2 6 6 6 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 4 6 7 10 11 12 1 8 9 1 8 9 1 8 9 -179.4139 60.0869 -59.9451 -60.9926 -179.8878 61.2283 61.3648 -179.437 -56.5496 -178.2015 -59.0032 63.8841 -57.8484 61.3498 -175.7628 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 55 100 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 12 12 12 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= 990 NPrTT= 4977 LenC2= 978 LenP2D= 3830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.26D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00553 0.01413 0.05527 0.05833 0.06156 0.06296 0.10173 0.10600 0.11329 0.14491 0.15636 0.15938 0.16042 0.16246 0.17119 0.22394 0.23196 0.24533 0.31633 0.34107 0.34275 0.34317 0.34369 0.34529 0.34859 0.35368 0.40343 0.43159 0.44780 RFO step: Lambda=-2.02450457D-07. 1 2 3 0.00359707 0.00000890 0.00000000 0.00000621 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.76453 2.76022 2.76041 2.86883 2.10785 2.10200 2.08923 2.08662 2.10095 2.08050 2.09905 1.96133 1.88726 1.92436 1.94112 1.90918 1.91359 1.88828 1.92190 1.86120 1.87286 1.93756 1.93078 1.93720 1.95024 1.85299 1.94528 1.90718 1.89915 1.90809 -3.02268 1.17395 -0.92072 -1.06638 3.13895 1.06273 1.37974 -2.84634 -0.68759 -2.80735 -0.75024 1.40851 -0.73934 1.31777 -2.80667 -0.00009 0.00009 0.00001 -0.00001 0.00006 0.00001 0.00007 0.00001 0.00005 0.00002 0.00004 0.00006 0.00006 0.00002 -0.00003 -0.00009 0.00003 0.00001 0.00008 0.00000 -0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00006 0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00088 0.00002 -0.00044 0.00036 0.00002 0.00013 0.00029 0.00010 0.00021 0.00016 0.00016 0.00043 -0.00020 0.00004 0.00011 -0.00003 -0.00008 0.00015 0.00020 0.00059 0.00052 -0.00056 -0.00021 -0.00046 0.00042 0.00000 0.00022 -0.00025 -0.00029 -0.00011 0.00446 0.00460 0.00431 -0.00052 -0.00044 -0.00043 -0.00159 -0.00108 -0.00222 -0.00168 -0.00118 -0.00231 -0.00156 -0.00105 -0.00219 0.00015 0.00020 0.00015 -0.00020 0.00005 -0.00008 -0.00004 -0.00002 -0.00003 -0.00007 -0.00002 0.00011 0.00030 -0.00002 -0.00003 -0.00048 0.00031 -0.00010 0.00017 -0.00017 -0.00025 0.00015 -0.00003 0.00012 -0.00010 0.00013 -0.00019 0.00010 -0.00008 0.00015 0.00259 0.00299 0.00315 -0.00051 -0.00066 -0.00082 0.00063 0.00062 0.00085 0.00051 0.00050 0.00073 0.00028 0.00027 0.00051 -0.00072 0.00023 -0.00029 0.00016 0.00007 0.00005 0.00025 0.00008 0.00018 0.00008 0.00015 0.00054 0.00011 0.00002 0.00008 -0.00051 0.00024 0.00005 0.00037 0.00042 0.00026 -0.00041 -0.00024 -0.00034 0.00032 0.00013 0.00003 -0.00015 -0.00037 0.00004 0.00705 0.00759 0.00746 -0.00103 -0.00111 -0.00126 -0.00096 -0.00047 -0.00137 -0.00117 -0.00068 -0.00158 -0.00128 -0.00078 -0.00168 2.76381 2.76044 2.76012 2.86899 2.10792 2.10205 2.08948 2.08670 2.10113 2.08059 2.09920 1.96186 1.88737 1.92438 1.94121 1.90867 1.91382 1.88832 1.92227 1.86161 1.87312 1.93715 1.93053 1.93686 1.95056 1.85312 1.94531 1.90703 1.89879 1.90814 -3.01563 1.18154 -0.91326 -1.06742 3.13784 1.06148 1.37877 -2.84681 -0.68896 -2.80852 -0.75092 1.40693 -0.74062 1.31699 -2.80835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000040 0.009039 0.003598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.947519e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 3 4 4 5 5 5 4 3 5 4 6 7 8 9 10 11 12 1.4629 1.4606 1.4607 1.5181 1.1154 1.1123 1.1056 1.1042 1.1118 1.101 1.1108 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 2 2 2 4 4 6 1 1 1 3 3 8 2 2 2 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 4 6 7 6 7 7 3 8 9 8 9 9 10 11 12 11 12 12 112.3757 108.1319 110.2575 111.2182 109.3879 109.6404 108.1902 110.1167 106.6388 107.3069 111.0142 110.6255 110.9935 111.7406 106.1685 111.4563 109.2736 108.8135 109.3256 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 5 5 5 3 3 3 2 2 2 6 6 6 7 7 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 6 7 10 11 12 1 8 9 1 8 9 1 8 -173.1868 67.2623 -52.7536 -61.0994 179.8485 60.8902 79.053 -163.0832 -39.396 -160.8493 -42.9856 80.7016 -42.3613 75.5025 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 71.0299032 AuxInfo=1/0/N:5,4,3,1,2/rA:12FOCCCHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; 0.000000 2.755535 0.000000 2.335407 1.421168 0.000000 1.361344 2.385709 1.512264 0.000000 4.063002 1.421217 2.350077 3.672619 0.000000 3.281322 2.068580 1.095297 2.149403 2.610245 0.000000 2.581347 2.059304 1.095685 2.143764 2.597667 1.788766 0.000000 1.994723 3.347220 2.167048 1.093060 4.503228 2.500454 2.508477 0.000000 1.982951 2.636599 2.165911 1.093647 3.978539 2.530028 3.064228 1.787204 0.000000 4.702367 2.075485 2.626205 4.014863 1.094339 2.406974 2.989692 4.716777 4.221169 0.000000 4.651171 2.047797 3.286172 4.433273 1.093206 3.600290 3.588088 5.368587 4.587302 1.776610 0.000000 4.240172 2.075619 2.628223 4.009638 1.094346 3.002037 2.395104 4.716733 4.560754 1.794696 1.776455 0.000000 13.9215104 2.6408864 2.4114852 -1.09631 -0.95668 -0.70021 -0.61703 -0.55630 -0.46239 -0.45643 -0.43056 -0.41086 -0.40419 -0.36482 -0.35543 -0.28369 -0.27636 -0.26045 -0.20588 0.05405 0.08456 0.09707 0.11734 0.12780 0.16424 0.17037 0.18362 0.19011 0.20094 0.20588 0.23423 0.24623 0.30479 0.32074 0.33690 0.34995 0.36385 0.38784 0.44282 0.63805 0.76053 0.82244 0.82591 0.86229 0.90422 0.91503 0.94521 0.97479 1.01333 1.04544 1.06248 1.10987 1.14050 1.21199 1.21539 1.71051 1.91109 22.44958 22.52766 22.58075 41.52730 52.97435 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 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 -24.24071 -18.76076 -9.96467 -9.94504 -9.93298 -1.09631 -0.95668 -0.70021 -0.61703 -0.55630 -0.46239 -0.45643 -0.43056 -0.41086 -0.40419 -0.36482 -0.35543 -0.28369 -0.27636 -0.26045 -0.20588 0.05405 0.08456 0.09707 0.11734 0.12780 0.16424 0.17037 0.18362 0.19011 0.20094 0.20588 0.23423 0.24623 0.30479 0.32074 0.33690 0.34995 0.36385 0.38784 0.44282 0.63805 0.76053 0.82244 0.82591 0.86229 0.90422 0.91503 0.94521 0.97479 1.01333 1.04544 1.06248 1.10987 1.14050 1.21199 1.21539 1.71051 1.91109 22.44958 22.52766 22.58075 41.52730 52.97435 0.57958 0.00000 -0.00001 0.00000 0.00000 -0.13655 0.01077 0.03348 0.02513 -0.02799 0.00393 0.02424 0.01513 0.01502 0.00394 -0.00395 0.00089 0.00043 0.00107 -0.00099 0.00024 -0.02592 0.03154 0.01726 -0.01526 0.00762 -0.01134 -0.00173 -0.00194 0.00679 -0.00155 0.00577 0.00347 0.00002 0.00316 -0.00241 0.01047 0.00094 -0.01233 0.00109 0.01909 0.01600 0.02796 0.01267 0.00746 0.01776 -0.01393 0.00867 0.00132 -0.00609 -0.00240 -0.00457 0.01186 -0.00138 -0.00647 0.02558 -0.01536 -0.00159 -0.14564 -0.00247 0.00025 0.00016 0.00080 -1.73501 0.46069 0.00000 0.00001 0.00002 0.00001 -0.18096 0.01430 0.04459 0.03348 -0.03730 0.00521 0.03222 0.02004 0.01986 0.00524 -0.00518 0.00117 0.00046 0.00140 -0.00137 0.00020 -0.03430 0.04178 0.02213 -0.02020 0.00932 -0.01484 -0.00230 -0.00318 0.00845 -0.00221 0.00755 0.00449 -0.00051 0.00443 -0.00402 0.01405 0.00200 -0.01904 0.00165 0.02647 0.02389 0.03984 0.01756 0.00969 0.02558 -0.02159 0.01313 0.00141 -0.01000 -0.00395 -0.00754 0.01854 -0.00208 -0.01002 0.03920 -0.02378 -0.00325 -0.23939 -0.00019 -0.00005 -0.00008 -0.00059 1.88414 0.00645 -0.00001 -0.00003 -0.00019 -0.00011 0.53655 -0.04277 -0.13518 -0.10157 0.11335 -0.01533 -0.09709 -0.05887 -0.05814 -0.01598 0.01433 -0.00374 0.00079 -0.00350 0.00526 0.00195 0.09583 -0.11884 -0.04490 0.05596 -0.00745 0.03650 0.00641 0.02303 -0.01129 0.00945 -0.01890 -0.01007 0.01404 -0.01838 0.03060 -0.04327 -0.02523 0.11983 -0.01050 -0.09827 -0.12735 -0.16807 -0.06338 -0.01746 -0.12188 0.13877 -0.07738 0.00726 0.07637 0.02939 0.05907 -0.12071 0.01198 0.06447 -0.23608 0.15031 0.04229 1.96398 0.01214 0.00223 0.00374 -0.00111 -0.41233 -0.00427 0.00018 0.00103 0.00011 0.00035 0.43554 -0.03913 -0.14292 -0.11497 0.13398 -0.02150 -0.12539 -0.08481 -0.07891 -0.01574 0.02459 0.00796 -0.01545 -0.01467 0.00041 -0.01973 0.36400 -0.42724 -0.35443 0.24510 -0.24754 0.20839 0.02312 -0.06695 -0.19135 0.00318 -0.10527 -0.08040 -0.10374 -0.01752 -0.09570 -0.16637 0.11912 -0.30554 0.03183 -0.22359 0.00176 -0.40282 -0.20954 -0.26424 0.06320 -0.25505 0.13931 -0.19507 -0.18728 -0.09029 -0.21002 0.11443 0.03762 -0.05811 -0.08911 -0.03268 -0.22547 -3.03015 -0.05429 0.01264 0.03576 -0.00606 0.38141 -0.00033 -0.00003 0.00006 0.00003 -0.00002 -0.04536 -0.00330 -0.04390 -0.01781 0.01192 -0.13570 -0.21946 0.11022 -0.18625 -0.12655 -0.23511 -0.11194 0.32409 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0.00053 0.01962 0.02441 -0.00493 0.01051 0.00056 0.00006 -0.00050 -0.00004 -0.00070 0.00437 -0.00068 -0.00255 0.00373 0.01120 0.02408 0.03500 0.03197 0.03063 -0.09816 0.00738 -0.01015 0.10596 0.07889 -0.00609 -0.09356 0.18559 -0.31278 -0.65034 0.38664 -0.33883 -0.79304 0.29827 -1.02928 -1.15988 1.04920 0.78990 -0.46627 0.26937 0.27690 -0.07717 -0.09799 0.25129 -0.07231 0.07584 0.31229 0.21288 -0.68578 0.26728 0.46577 -0.02332 -0.68505 -1.40432 -0.61608 0.28382 -0.54493 -1.15090 0.35784 -1.33963 0.10562 -1.09209 -0.00475 -0.23173 0.22905 0.08290 -0.03091 -0.17700 0.07875 0.03360 -0.00584 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13092 0.86144 1.01807 0.91764 1.39096 1.16637 1.39104 0.48297 0.35382 0.48427 1.13229 0.85948 0.94122 0.88831 0.98238 1.19197 1.27524 0.15746 0.37649 0.44343 1.17434 0.81422 0.75219 0.56492 0.85665 0.84849 0.92514 0.02939 0.11679 0.16466 1.17437 0.81416 0.76572 0.55399 0.91129 0.72569 0.95935 0.09991 0.05361 0.15367 1.17430 0.81433 0.75124 0.64290 0.74890 0.96973 0.94622 0.06616 0.20555 0.18721 0.51921 0.30113 0.51895 0.27680 0.52079 0.29730 0.51846 0.27758 0.51998 0.28194 0.51743 0.24328 0.51925 0.27704 -1.4349 2.8958 -0.5151 3.2726 -27.8657 -30.6264 -29.9637 3.2126 1.7562 0.2360 1.6196 -1.1412 -0.4784 3.2126 1.7562 0.2360 -1.8462 -5.4732 0.6040 2.1973 1.2550 2.2763 5.0363 -2.2172 1.1345 -0.7049 -452.2019 -94.8681 -54.0459 9.9274 -7.3123 -6.5315 0.9705 -2.2043 1.2466 -90.4596 -86.3648 -26.2654 -1.4270 -4.2483 -1.6637 0 0 0 0 0 0 0 0 0 0 0 0 71.0299032 AuxInfo=1/0/N:5,4,3,1,2/rA:12FOCCCHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; 0.000000 3.036337 0.000000 2.443872 1.460643 0.000000 1.462927 2.412116 1.518117 0.000000 4.282485 1.460748 2.427286 3.737918 0.000000 3.382940 2.122704 1.115427 2.161739 2.756986 0.000000 2.567969 2.132323 1.112333 2.162667 2.656559 1.804468 0.000000 2.070910 3.368375 2.175018 1.105571 4.578552 2.409155 2.618832 0.000000 2.078580 2.520920 2.169077 1.104192 3.958251 2.647641 3.068082 1.821053 0.000000 4.959222 2.138437 2.727744 4.144611 1.111773 2.589913 3.022726 4.808010 4.359689 0.000000 4.902553 2.059501 3.346164 4.468702 1.100954 3.721983 3.659021 5.409366 4.484109 1.804489 0.000000 4.340805 2.134156 2.721367 4.063088 1.110768 3.187466 2.473566 4.845941 4.519832 1.807303 1.804248 0.000000 13.1822246 2.3909594 2.2350601 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 990 NPrTT= 4977 LenC2= 977 LenP2D= 3796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.67D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -293.135806322799 -293.156090694019 -0.020284371220 -293.203002179723 -0.046911485704 -293.205828368647 -0.002826188924 -293.207250973235 -0.001422604588 -293.207260646062 -0.000009672827 -293.207262671794 -0.000002025732 -293.207231615892 0.000031055902 -293.207231630586 -0.000000014694 -293.207231636067 -0.000000005482 -293.207231638225 -0.000000002157 -293.207231638387 -0.000000000163 -293.207231638392 -0.000000000005 -293.207231638 13 2.923569150697e+02 -1.071765611841e+03 2.955868259010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 402653184 MDV= 400457315 LenX= 400457315 LenY= 400452778 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.64549601e-01 1.13928907e+00 -2.02637521e-01 1 2 3 4 5 6 7 8 9 10 11 12 9 8 6 6 6 1 1 1 1 1 1 1 0.026763620 -0.061606236 -0.023013124 0.007053078 -0.018540642 0.020136483 0.008517991 0.006986358 -0.001236187 -0.018684808 0.039331409 0.017260367 -0.010767533 -0.004583397 0.000321385 -0.001736176 0.013799853 0.000675301 0.001350871 0.002937682 -0.012480302 0.002967170 0.010825855 -0.002960181 -0.002577920 0.003988260 0.009535612 -0.007405302 0.010484176 0.000288479 -0.001444997 -0.004615422 0.003119102 -0.004035993 0.000992105 -0.011646934 0.061606236 0.016032430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -293.218170639293 -293.218196442240 -0.000025802947 -293.218195795447 0.000000646793 -293.218196892079 -0.000001096632 -293.218196895625 -0.000000003547 -293.218196897582 -0.000000001956 -293.218196897630 -0.000000000048 -293.218196897634 -0.000000000004 -293.218196898 8 2.918660937230e+02 -1.059014870426e+03 2.896000240498e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 402653184 MDV= 400457315 LenX= 400457315 LenY= 400452778 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= 2080 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 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 -24.235001 -18.766878 -9.971122 -9.954573 -9.939547 -1.053492 -0.937476 -0.700779 -0.614922 -0.554970 -0.454290 -0.441950 -0.418371 -0.397159 -0.390796 -0.361331 -0.349514 -0.283938 -0.277449 -0.267379 -0.208936 0.034957 0.050733 0.085103 0.102245 0.121387 0.148717 0.161335 0.172853 0.187024 0.194334 0.198425 0.236127 0.243402 0.307698 0.308375 0.313334 0.326472 0.353561 0.372622 0.431473 0.647375 0.745194 0.815813 0.819843 0.864830 0.884872 0.930519 0.941547 0.970869 1.012054 1.025186 1.064866 1.100265 1.116427 1.197549 1.199281 1.677955 1.873035 22.429595 22.513588 22.572245 41.508930 52.951369 37.169876 29.118555 15.959658 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-0.01065 -0.03038 -0.17311 0.07975 0.02929 -0.00077 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13100 0.86140 1.02033 0.93386 1.36274 1.20109 1.34413 0.49128 0.41348 0.48412 1.13241 0.85938 0.94745 0.90532 0.97152 1.21404 1.22191 0.18583 0.40278 0.43342 1.17441 0.81425 0.75020 0.58561 0.83286 0.85488 0.90797 0.02343 0.12757 0.15965 1.17451 0.81415 0.76404 0.59347 0.88406 0.74630 0.90749 0.09521 0.07915 0.14504 1.17437 0.81437 0.74891 0.66013 0.73834 0.95995 0.93078 0.07365 0.20297 0.19356 0.51040 0.30570 0.50923 0.27862 0.51369 0.29785 0.50991 0.26976 0.51240 0.28887 0.51365 0.24836 0.51195 0.28082 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O C C C H H H H H H H -0.243445 -0.274048 -0.230835 -0.203435 -0.497041 0.183894 0.212152 0.188467 0.220332 0.198736 0.237991 0.207231 0.00000 -6.96149762e-01 1.11669823e+00 -1.42617177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7694 2.8384 -0.3625 3.3643 -28.8726 -30.0294 -30.3422 3.5877 2.9325 -0.1813 0.8755 -0.2813 -0.5942 3.5877 2.9325 -0.1813 -7.9335 -6.4982 1.5738 2.1583 1.4578 4.2456 4.3020 -3.3172 1.3919 -0.7208 -490.3512 -92.7755 -60.7255 12.3895 4.5450 -4.9154 -0.9641 6.7912 -0.9736 -94.6825 -94.1368 -27.3630 -3.3776 -0.8367 -0.6876 0 -293.2181969 7.501E-9 5.516E-5 0.6508983,-0.2091396,-0.4417588,2.6673957,2.1802147,-0.1347977 C01 [X(C3H7F1O1)] -0.6961498 1.1166982 -0.1426172 @ -0.000012845 0.000073121 0.000067333 -0.000089997 0.000019199 0.000051789 0.000082793 -0.000084025 -0.000044202 0.000000382 -0.000156182 -0.000095212 0.000037581 -0.000100067 0.000036179 0.000048790 0.000069535 0.000052282 -0.000038527 0.000036433 -0.000014728 0.000016721 0.000079012 -0.000012853 -0.000007093 0.000014844 0.000015771 -0.000026981 0.000041876 -0.000016366 -0.000006030 -0.000015225 0.000010084 -0.000004792 0.000021478 -0.000050076 71.0299032 AuxInfo=1/0/N:5,4,3,1,2/rA:12FOCCCHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000012317 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H7FO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 71.0299032 0 1 AuxInfo=1/0/N:5,4,3,1,2/rA:12FOCCCHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18441.inp" -scrdir="/scratch/" chk=000012317-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 000012317 1 2 3 4 5 6 7 8 9 10 11 12 19 16 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000145 0.000055 0.002954 0.001070 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.696990e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 184.3305725844 64 148 64 21 21 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 71.0299032 AuxInfo=1/0/N:5,4,3,1,2/rA:12FOCCCHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; 0.000000 3.036337 0.000000 2.443872 1.460643 0.000000 1.462926 2.412116 1.518117 0.000000 4.282485 1.460748 2.427286 3.737918 0.000000 3.382939 2.122704 1.115426 2.161738 2.756985 0.000000 2.567969 2.132323 1.112333 2.162667 2.656559 1.804467 0.000000 2.070910 3.368375 2.175018 1.105572 4.578552 2.409155 2.618832 0.000000 2.078580 2.520919 2.169076 1.104192 3.958250 2.647641 3.068082 1.821053 0.000000 4.959222 2.138437 2.727743 4.144610 1.111773 2.589913 3.022726 4.808009 4.359688 0.000000 4.902553 2.059501 3.346164 4.468701 1.100954 3.721983 3.659021 5.409365 4.484108 1.804489 0.000000 4.340805 2.134155 2.721367 4.063088 1.110768 3.187466 2.473567 4.845941 4.519831 1.807302 1.804247 0.000000 C3H7FO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 71.0299032 AuxInfo=1/0/N:5,4,3,1,2/rA:12FOCCCHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; 13.1822290 2.3909598 2.2350603 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= 990 NPrTT= 4977 LenC2= 977 LenP2D= 3796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.67D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -293.153150121703 -293.169551640612 -0.016401518909 -293.213163560115 -0.043611919503 -293.216217758375 -0.003054198261 -293.218125842253 -0.001908083878 -293.218137629938 -0.000011787685 -293.218140325753 -0.000002695815 -293.218193662250 -0.000053336497 -293.218193671605 -0.000000009355 -293.218193678193 -0.000000006587 -293.218193679489 -0.000000001296 -293.218193679753 -0.000000000264 -293.218193679756 -0.000000000003 -293.218193679756 0.000000000000 -293.218193680 14 2.918660788314e+02 -1.059014869708e+03 2.896000246121e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3082052. IVT= 31738 IEndB= 31738 NGot= 939524096 MDV= 937328119 LenX= 937328119 LenY= 937323582 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= 2080 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3052255. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.32D-15 2.56D-09 XBig12= 3.06D+01 1.70D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.32D-15 2.56D-09 XBig12= 3.53D+00 4.56D-01. 36 vectors produced by pass 2 Test12= 2.32D-15 2.56D-09 XBig12= 1.21D-02 2.10D-02. 36 vectors produced by pass 3 Test12= 2.32D-15 2.56D-09 XBig12= 1.07D-06 1.78D-04. 15 vectors produced by pass 4 Test12= 2.32D-15 2.56D-09 XBig12= 6.11D-11 1.65D-06. 3 vectors produced by pass 5 Test12= 2.32D-15 2.56D-09 XBig12= 2.06D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 162 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 36.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.631 -2.109 34.726 -0.056 0.137 32.487 56.447 -0.530 54.114 -1.009 0.824 50.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT101.800S 2017-04-22T10:48:40.000+02:00 -24.23500 -18.76688 -9.97112 -9.95458 -9.93954 -1.05349 -0.93748 -0.70078 -0.61492 -0.55497 -0.45429 -0.44195 -0.41837 -0.39716 -0.39080 -0.36133 -0.34951 -0.28394 -0.27745 -0.26738 -0.20893 0.03496 0.05074 0.08510 0.10224 0.12139 0.14872 0.16134 0.17286 0.18703 0.19434 0.19843 0.23614 0.24341 0.30770 0.30838 0.31334 0.32647 0.35355 0.37262 0.43147 0.64737 0.74519 0.81581 0.81984 0.86483 0.88487 0.93051 0.94154 0.97087 1.01206 1.02519 1.06487 1.10027 1.11644 1.19755 1.19929 1.67795 1.87305 22.42959 22.51360 22.57224 41.50893 52.95137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O C C C H H H H H H H -0.243440 -0.274075 -0.230879 -0.203424 -0.496967 0.183905 0.212185 0.188465 0.220329 0.198711 0.237980 0.207210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 F O C C C -0.243440 -0.274075 0.165211 0.205371 0.146933 0.00000 6.93899317e-01 1.07258655e+00 3.46529854e-01 4.36305399e+01 -2.10924058e+00 3.47260548e+01 -5.56420874e-02 1.37155756e-01 3.24872566e+01 -12.0683 -5.1460 0.0015 0.0015 0.0018 7.5971 76.9308 125.8650 218.7374 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 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 76.9258 125.8358 218.7294 260.8425 337.2968 497.7393 797.9164 844.9735 996.4468 1016.8704 1068.4814 1105.0665 1118.5139 1156.5118 1192.0344 1245.8372 1364.8139 1386.9577 1435.7653 1445.8588 1454.7671 1457.9391 1477.0260 2912.1100 2927.0704 2974.6184 2999.7919 3019.7749 3094.6697 3108.3424 3.2795 2.4676 1.3496 2.2951 2.7883 2.6305 2.9412 2.9944 2.6570 2.6658 2.3348 2.2019 1.5947 1.3814 1.1453 1.1250 1.2370 1.4054 1.1414 1.0893 1.0798 1.0527 1.0675 1.0565 1.0376 1.0985 1.1024 1.0585 1.1093 1.0969 0.0114 0.0230 0.0380 0.0920 0.1869 0.3840 1.1033 1.2596 1.5544 1.6241 1.5705 1.5842 1.1755 1.0886 0.9589 1.0288 1.3576 1.5929 1.3862 1.3417 1.3464 1.3184 1.3722 5.2788 5.2378 5.7270 5.8450 5.6870 6.2594 6.2443 5.3752 3.9381 5.4046 7.1699 2.1844 10.0706 14.4614 28.8091 31.1235 44.5379 43.9145 23.6971 10.5477 7.0648 7.8752 5.1247 6.6930 6.4968 0.7978 9.4285 16.7143 13.3041 5.9908 56.6128 87.3952 50.3749 71.4779 55.5055 32.2014 28.4835 9 8 6 6 6 1 1 1 1 1 1 1 0.14 -0.07 0.07 0.00 0.19 -0.12 -0.01 0.13 -0.09 -0.03 -0.01 0.00 -0.12 -0.20 0.11 -0.10 0.15 -0.12 0.06 0.15 -0.08 -0.10 -0.07 0.02 -0.10 -0.04 -0.01 0.06 -0.30 0.47 -0.10 -0.13 0.06 -0.39 -0.47 -0.01 -0.16 0.06 0.10 0.11 0.09 -0.09 0.00 -0.11 0.00 0.03 -0.08 -0.08 0.06 0.03 0.03 -0.04 -0.09 0.20 -0.05 -0.29 -0.05 0.08 0.04 -0.28 0.12 -0.28 -0.07 -0.07 0.07 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