Gaussian 09 GINC-KIMIK2030 CBGUSER 000085058 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.0742191999999 0 1 AuxInfo=1/0/N:16,17,14,15,11,10,12,13,1,2,3,4,5,6,8,9,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:25FFFFFFOO1O1CCCCC3C3CCHHHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s9s11;s14;s15;s11;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26785.inp" -scrdir="/scratch/" chk=000085058.chk nprocshared=4 mem=7GB #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 000085058 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 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 1 1 1 1 1 1 0 0 0 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 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 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 14 15 16 16 16 17 17 17 12 12 12 13 13 13 10 19 14 15 11 12 13 14 15 18 16 17 20 21 22 23 24 25 1.3508 1.352 1.3529 1.3528 1.3518 1.3509 1.4293 0.9723 1.2309 1.2309 1.5575 1.5338 1.5344 1.5298 1.5299 1.0988 1.5067 1.5069 1.0926 1.0935 1.0927 1.0927 1.0928 1.0935 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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 7 7 7 11 11 12 10 10 10 14 14 15 1 1 1 2 2 3 4 4 4 5 5 6 8 8 11 9 9 11 14 14 14 20 20 21 15 15 15 23 23 24 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 11 12 13 12 13 13 14 15 18 15 18 18 2 3 10 3 10 10 5 6 10 6 10 10 11 16 16 11 17 17 20 21 22 21 22 22 23 24 25 24 25 25 108.1038 110.2931 106.7777 107.7282 111.2097 111.6301 109.021 113.1346 112.8901 107.5276 109.3633 106.7986 106.7252 107.4959 106.8209 112.174 107.3772 111.2899 111.4187 107.4195 106.81 111.4218 107.528 111.3138 112.0881 122.0916 121.1004 116.7947 122.1846 121.0458 116.7514 109.7315 109.6816 109.4909 108.7086 110.2324 108.9778 109.7444 109.4915 109.6807 110.2244 108.69 108.9917 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 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 D50 D51 D52 D53 D54 19 19 19 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 15 15 18 18 10 10 14 14 18 18 8 8 8 11 11 11 9 9 9 11 11 11 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 12 13 14 15 18 14 15 18 14 15 18 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 16 8 16 8 16 9 17 9 17 9 17 20 21 22 20 21 22 23 24 25 23 24 25 62.7336 -58.2211 -175.2061 61.7309 -63.1423 179.4102 -179.9994 55.1275 -62.3201 -57.9965 177.1303 59.6827 -179.627 -59.1463 60.667 60.0042 -179.5152 -59.7018 -63.5011 56.9795 176.7929 -61.2383 58.647 179.1261 59.9909 179.8762 -59.6448 -176.7541 -56.8688 63.6102 -63.3483 117.968 63.4135 -115.2702 178.547 -0.1367 63.6137 -117.9229 -63.2868 115.1766 -178.4674 -0.004 123.0314 3.6777 -115.8586 -58.271 -177.6247 62.839 -123.3521 115.5392 -4.0139 58.1658 -62.9429 177.504 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6476 LenP2D= 21932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00168 0.00448 0.00618 0.00749 0.00834 0.01030 0.02163 0.02678 0.03664 0.04912 0.05354 0.06028 0.06698 0.06768 0.07024 0.07162 0.07316 0.07430 0.07931 0.08183 0.08445 0.08770 0.09715 0.15805 0.15995 0.16022 0.16035 0.16077 0.16270 0.17087 0.19730 0.20003 0.20732 0.22269 0.24230 0.24515 0.24923 0.25150 0.25401 0.25723 0.26303 0.26787 0.27402 0.27581 0.29153 0.29718 0.31334 0.31722 0.32845 0.33771 0.34263 0.34343 0.34418 0.34479 0.34527 0.34564 0.35392 0.42023 0.46923 0.49680 0.52725 0.53460 0.54633 0.54792 0.55447 0.59750 0.89244 0.90778 RFO step: Lambda=-3.69804980D-07. 1 2 3 0.00169200 0.00000295 0.00000000 0.00000281 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D50 D51 D52 D53 D54 2.68012 2.62505 2.68286 2.64831 2.63744 2.69264 2.69121 1.92042 2.36053 2.38911 2.98336 2.99601 2.97007 2.99136 2.92091 2.08100 2.86235 2.84905 2.08827 2.07914 2.09273 2.09190 2.09058 2.07893 1.88684 1.99023 1.90280 1.85733 1.88534 1.93357 1.89249 1.96522 1.93471 1.89841 1.84408 1.89035 1.93051 1.88200 1.84660 1.96203 1.86483 1.98152 1.91947 1.87525 1.85543 1.94422 1.86816 1.97300 1.94179 2.09873 2.16395 2.01965 2.08403 2.14243 2.05521 1.92730 1.92073 1.92549 1.91419 1.86399 1.91132 1.91001 1.93779 1.92494 1.86770 1.90473 1.91756 0.42436 -1.68400 2.56137 1.19362 -0.86801 -2.99420 -2.97151 1.25005 -0.87613 -0.90106 -2.96269 1.19432 -2.97857 -0.83625 1.25199 1.13319 -3.00767 -0.91943 -0.96327 1.17906 -3.01589 -0.93735 1.17627 -3.00427 1.23503 -2.93454 -0.83189 -2.98204 -0.86843 1.23422 -1.18930 1.99495 0.92491 -2.17403 2.99387 -0.10507 0.77474 -2.42428 -1.35916 1.72501 2.88201 -0.31700 2.13814 0.02240 -2.08858 -1.04789 3.11955 1.00858 -1.97095 2.25440 0.12462 1.23012 -0.82771 -2.95749 0.00001 0.00006 0.00000 0.00013 0.00001 0.00010 0.00024 0.00008 0.00002 0.00006 0.00011 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00017 0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00002 -0.00004 0.00009 -0.00002 -0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00011 -0.00006 0.00005 0.00008 -0.00005 -0.00004 -0.00001 -0.00006 0.00010 0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00003 -0.00006 0.00006 -0.00007 0.00000 0.00001 0.00006 0.00000 0.00001 0.00002 0.00011 -0.00008 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00005 0.00004 0.00005 -0.00009 -0.00003 -0.00008 0.00012 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 -0.00009 0.00000 0.00008 -0.00001 0.00005 -0.00005 -0.00009 -0.00002 -0.00004 0.00010 0.00010 -0.00005 0.00006 0.00000 -0.00006 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00003 -0.00004 -0.00002 0.00003 0.00006 -0.00006 0.00002 -0.00001 0.00004 -0.00005 -0.00015 -0.00017 -0.00029 0.00021 0.00016 0.00013 0.00028 0.00022 0.00019 0.00036 0.00030 0.00027 -0.00139 -0.00140 -0.00141 -0.00146 -0.00147 -0.00148 -0.00141 -0.00142 -0.00143 -0.00079 -0.00086 -0.00070 -0.00084 -0.00092 -0.00076 -0.00086 -0.00093 -0.00077 -0.00023 -0.00013 -0.00016 -0.00007 -0.00015 -0.00006 -0.00034 -0.00044 -0.00036 -0.00046 -0.00034 -0.00044 -0.00007 -0.00001 -0.00009 -0.00016 -0.00010 -0.00019 -0.00076 -0.00074 -0.00065 -0.00066 -0.00064 -0.00055 -0.00009 0.00001 0.00019 -0.00002 0.00011 0.00013 0.00018 0.00007 0.00004 0.00002 0.00017 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00009 0.00000 -0.00006 0.00006 -0.00005 0.00001 0.00047 0.00029 0.00004 0.00017 -0.00006 -0.00029 -0.00017 -0.00006 0.00016 0.00000 -0.00025 0.00010 0.00005 0.00017 -0.00005 -0.00021 -0.00010 0.00014 0.00005 -0.00005 -0.00015 0.00006 -0.00018 0.00018 0.00011 -0.00005 -0.00011 0.00016 -0.00015 0.00008 0.00010 -0.00038 -0.00008 0.00045 -0.00022 -0.00009 0.00032 -0.00034 0.00028 0.00001 -0.00003 -0.00017 0.00023 -0.00066 -0.00081 -0.00072 0.00041 0.00066 0.00049 0.00061 0.00086 0.00069 0.00019 0.00044 0.00027 0.00188 0.00205 0.00205 0.00153 0.00170 0.00170 0.00201 0.00218 0.00218 0.00054 0.00065 0.00062 0.00084 0.00095 0.00092 0.00050 0.00060 0.00057 0.00062 0.00074 0.00061 0.00074 0.00060 0.00072 -0.00092 -0.00026 -0.00078 -0.00012 -0.00079 -0.00012 -0.00454 -0.00397 -0.00461 -0.00466 -0.00409 -0.00473 0.00338 0.00345 0.00296 0.00270 0.00277 0.00228 -0.00004 0.00004 0.00013 0.00004 0.00004 0.00013 0.00018 0.00013 0.00004 0.00003 0.00020 0.00010 -0.00009 -0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00011 0.00001 -0.00007 0.00005 -0.00003 0.00003 0.00052 0.00034 0.00008 0.00009 -0.00009 -0.00037 -0.00006 -0.00008 0.00021 -0.00003 -0.00022 0.00006 0.00007 0.00008 -0.00006 -0.00013 -0.00011 0.00019 0.00001 -0.00014 -0.00017 0.00002 -0.00008 0.00028 0.00006 0.00001 -0.00012 0.00010 -0.00016 0.00007 0.00011 -0.00042 -0.00005 0.00048 -0.00026 -0.00011 0.00035 -0.00028 0.00022 0.00003 -0.00004 -0.00012 0.00019 -0.00082 -0.00099 -0.00101 0.00062 0.00081 0.00062 0.00089 0.00107 0.00088 0.00055 0.00074 0.00054 0.00049 0.00065 0.00064 0.00008 0.00023 0.00022 0.00061 0.00076 0.00075 -0.00025 -0.00021 -0.00008 0.00000 0.00003 0.00016 -0.00036 -0.00033 -0.00020 0.00039 0.00061 0.00046 0.00067 0.00045 0.00066 -0.00126 -0.00069 -0.00114 -0.00058 -0.00112 -0.00056 -0.00460 -0.00398 -0.00470 -0.00482 -0.00420 -0.00492 0.00262 0.00271 0.00231 0.00204 0.00213 0.00173 2.68008 2.62509 2.68299 2.64835 2.63749 2.69277 2.69140 1.92055 2.36056 2.38914 2.98356 2.99611 2.96998 2.99131 2.92094 2.08099 2.86233 2.84906 2.08839 2.07915 2.09267 2.09196 2.09055 2.07895 1.88736 1.99057 1.90288 1.85741 1.88525 1.93320 1.89243 1.96514 1.93492 1.89837 1.84386 1.89041 1.93057 1.88208 1.84654 1.96191 1.86472 1.98171 1.91948 1.87511 1.85526 1.94424 1.86808 1.97328 1.94184 2.09874 2.16383 2.01975 2.08388 2.14251 2.05532 1.92689 1.92069 1.92597 1.91393 1.86388 1.91167 1.90973 1.93801 1.92497 1.86766 1.90460 1.91775 0.42354 -1.68499 2.56036 1.19424 -0.86720 -2.99358 -2.97062 1.25112 -0.87525 -0.90051 -2.96195 1.19486 -2.97808 -0.83560 1.25263 1.13327 -3.00744 -0.91921 -0.96266 1.17982 -3.01513 -0.93760 1.17605 -3.00435 1.23503 -2.93451 -0.83173 -2.98240 -0.86876 1.23402 -1.18891 1.99555 0.92537 -2.17336 2.99432 -0.10441 0.77348 -2.42497 -1.36030 1.72443 2.88089 -0.31756 2.13354 0.01842 -2.09328 -1.05271 3.11536 1.00366 -1.96834 2.25711 0.12693 1.23216 -0.82558 -2.95576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000043 0.007985 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.748100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 14 15 16 16 16 17 17 17 12 12 12 13 13 13 10 19 14 15 11 12 13 14 15 18 16 17 20 21 22 23 24 25 1.4183 1.3891 1.4197 1.4014 1.3957 1.4249 1.4241 1.0162 1.2491 1.2643 1.5787 1.5854 1.5717 1.583 1.5457 1.1012 1.5147 1.5077 1.1051 1.1002 1.1074 1.107 1.1063 1.1001 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 7 7 7 11 11 12 10 10 10 14 14 15 1 1 1 2 2 3 4 4 4 5 5 6 8 8 11 9 9 11 14 14 14 20 20 21 15 15 15 23 23 24 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 11 12 13 12 13 13 14 15 18 15 18 18 2 3 10 3 10 10 5 6 10 6 10 10 11 16 16 11 17 17 20 21 22 21 22 22 23 24 25 24 25 25 108.1077 114.032 109.0223 106.417 108.022 110.7852 108.4317 112.5991 110.8507 108.7706 105.6577 108.3092 110.6098 107.8304 105.8023 112.4163 106.8468 113.5329 109.9777 107.4439 106.3084 111.3956 107.0378 113.0444 111.2561 120.2485 123.985 115.7176 119.4063 122.7524 117.7547 110.4264 110.0499 110.3223 109.6751 106.7988 109.5104 109.4354 111.0273 110.2909 107.0113 109.1329 109.8683 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 D50 D51 D52 D53 19 19 19 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 15 15 18 18 10 10 14 14 18 18 8 8 8 11 11 11 9 9 9 11 11 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 11 12 13 14 15 18 14 15 18 14 15 18 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 16 8 16 8 16 9 17 9 17 9 17 20 21 22 20 21 22 23 24 25 23 24 24.3138 -96.4861 146.7554 68.3891 -49.7335 -171.5548 -170.2549 71.6225 -50.1988 -51.6268 -169.7494 68.4293 -170.6596 -47.9133 71.7339 64.9268 -172.327 -52.6797 -55.1911 67.5551 -172.7976 -53.7061 67.3951 -172.132 70.762 -168.1368 -47.6639 -170.8583 -49.7571 70.7158 -68.1418 114.302 52.9937 -124.5625 171.5361 -6.0201 44.3893 -138.9008 -77.8742 98.8357 165.1271 -18.1629 122.5064 1.2832 -119.6666 -60.0396 178.7372 57.7873 -112.9273 129.1674 7.1402 70.4808 -47.4245 -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|-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|-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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 258.0742191999999 AuxInfo=1/0/N:16,17,14,15,11,10,12,13,1,2,3,4,5,6,8,9,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:25FFFFFFOO1O1CCCCC3C3CCHHHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s9s11;s14;s15;s11;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.179630 0.000000 2.170867 2.179674 0.000000 4.180763 4.081270 4.762760 0.000000 3.382699 2.499872 4.081525 2.179925 0.000000 2.679932 3.385135 4.180119 2.170665 2.179919 0.000000 3.590840 2.762627 2.779615 2.803456 2.776991 3.600951 0.000000 5.228800 5.397246 4.810712 3.042329 4.674504 4.416675 2.939667 0.000000 4.352155 4.626126 2.952919 4.861581 5.407325 5.226353 2.953837 3.024605 0.000000 2.396095 2.384671 2.387179 2.387593 2.385271 2.395448 1.429317 3.100764 3.099595 0.000000 2.941801 3.748684 2.926539 2.938005 3.753395 2.945752 2.452141 2.419969 2.421189 1.557518 0.000000 1.350791 1.352044 1.352903 3.705095 2.841018 2.918780 2.379350 4.521004 3.572363 1.533844 2.550907 0.000000 2.918982 2.841562 3.705352 1.352759 1.351764 1.350874 2.394373 3.627103 4.537188 1.534415 2.557767 2.498243 0.000000 4.364800 4.958414 4.348880 2.698100 4.299189 3.533627 3.005822 1.230939 3.011259 2.576492 1.529772 3.925531 3.050852 0.000000 3.479198 4.264295 2.644766 4.374434 4.955752 4.349394 3.014982 3.010820 1.230949 2.572987 1.529928 3.009538 3.927529 2.496571 0.000000 5.033404 5.992203 5.506344 3.178783 5.029257 3.733137 4.380370 2.387776 4.313921 3.691171 2.586222 4.941019 3.716025 1.506727 3.595512 0.000000 3.669260 4.997338 3.154842 5.511063 5.973917 4.992894 4.391761 4.313164 2.387314 3.687363 2.585908 3.682404 4.926381 3.594372 1.506908 4.267098 0.000000 2.628794 4.022281 3.293952 3.272581 4.012361 2.610712 3.374651 3.262464 3.262423 2.159620 1.098771 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52.96503 53.03171 53.04316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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2.255728 0.000000 4.286861 4.275432 4.911127 0.000000 3.253617 2.705074 4.249523 2.254900 0.000000 2.744263 3.776336 4.288990 2.261802 2.267945 0.000000 3.704799 2.813922 2.981826 2.763319 2.918880 3.664349 0.000000 5.342371 5.603592 4.965597 3.047591 4.857133 4.215701 3.154713 0.000000 4.578284 4.462564 3.004335 4.659595 5.293599 5.127855 2.647182 2.986545 0.000000 2.497979 2.490354 2.463155 2.457899 2.476986 2.474734 1.424128 3.172340 2.917405 0.000000 3.023424 3.817661 2.855385 3.098124 3.835527 2.883830 2.520270 2.461356 2.430321 1.578728 0.000000 1.418260 1.389114 1.419706 3.810301 2.876895 3.067924 2.452247 4.651392 3.552766 1.585419 2.560209 0.000000 2.931108 3.057604 3.813489 1.401425 1.395676 1.424883 2.400742 3.623443 4.363972 1.571694 2.593000 2.561143 0.000000 4.411030 5.107668 4.397806 2.793174 4.393528 3.279987 3.175475 1.249137 3.091612 2.630366 1.582960 3.990092 3.026962 0.000000 3.829802 4.334267 2.684693 4.408178 5.045245 4.392622 2.947452 2.891333 1.264263 2.572667 1.545680 3.138064 3.954845 2.493110 0.000000 4.915814 6.065024 5.428608 3.341285 5.010165 3.313520 4.518982 2.443327 4.489523 3.705216 2.623153 4.900430 3.640548 1.514689 3.666550 0.000000 4.373271 5.326000 3.312895 5.684826 6.260095 5.264852 4.416532 3.997556 2.435934 3.849381 2.613917 4.052188 5.146644 3.447269 1.507650 4.197393 0.000000 2.594881 4.037708 3.021796 3.598339 4.089017 2.633797 3.431793 3.321630 3.315581 2.196338 1.101216 2.687256 2.885119 2.194006 2.190916 2.608818 2.678522 0.000000 4.198023 3.478190 3.004175 3.455312 3.910858 4.355795 1.016243 2.860874 1.751808 1.990105 2.480299 2.932474 3.226816 3.073508 2.379046 4.550370 3.854374 3.508758 0.000000 4.520125 5.776733 5.474488 2.962123 4.428976 2.509979 4.610007 3.170298 5.086344 3.621193 2.885335 4.706381 3.154896 2.164210 4.219445 1.105067 4.813267 2.655397 4.871993 0.000000 5.973228 6.981026 6.412980 3.751329 5.700049 4.146579 5.169308 2.590234 5.124160 4.561339 3.563658 5.879472 4.377726 2.155805 4.465026 1.100236 5.005968 3.688189 5.155021 1.802887 0.000000 5.005128 6.442005 5.487935 4.313563 5.733689 3.856677 5.144107 3.156461 4.657433 4.207739 2.867375 5.159500 4.364841 2.164672 3.653026 1.107427 3.766832 2.550394 5.068755 1.776216 1.802990 0.000000 3.838749 4.998652 2.885281 6.025576 6.234615 5.232522 4.715951 4.827045 3.104599 3.969040 2.957148 3.746932 5.248851 4.107450 2.146881 4.742936 1.106988 2.718716 4.307311 5.158308 5.672829 4.253815 0.000000 4.782019 6.025420 4.172404 5.761265 6.589432 5.253985 5.002547 3.931196 3.206942 4.288486 2.813106 4.675638 5.353892 3.258933 2.166518 3.638813 1.106285 2.661351 4.511358 4.333176 4.384147 2.991804 1.779285 0.000000 5.309691 6.014268 3.904754 6.519218 7.127613 6.297866 4.979946 4.524254 2.576632 4.666685 3.538013 4.846629 6.054819 4.225562 2.152588 5.062896 1.100121 3.752139 4.249326 5.782848 5.751652 4.636310 1.798331 1.805929 0.000000 0.5633628 0.4927118 0.3548908 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6438 LenP2D= 21709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1132.72475556013 -1132.76432758587 -0.039572025747 -1132.92789838019 -0.163570794314 -1130.83338356367 2.094514816516 -1132.86617825116 -2.032794687492 -1133.01539743521 -0.149219184049 -1133.13734558791 -0.121948152694 -1133.15959472096 -0.022249133051 -1133.16203950975 -0.002444788798 -1133.16210047486 -0.000060965104 -1133.16211276272 -0.000012287860 -1133.16211417263 -0.000001409915 -1133.16187819160 0.000235981038 -1133.16187883680 -0.000000645207 -1133.16187860339 0.000000233410 -1133.16187891939 -0.000000315996 -1133.16187893708 -0.000000017687 -1133.16187893775 -0.000000000671 -1133.16187893784 -0.000000000093 -1133.16187893787 -0.000000000026 -1133.16187893786 0.000000000011 -1133.16187894 21 1.129846174886e+03 -5.722496341725e+03 1.936423058095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.62989152e-01 4.79317746e-01 -1.94646831e+00 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 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005616310 0.004877684 -0.053834783 -0.037635893 0.005448555 0.018997884 0.024890364 0.040888361 0.017637587 0.022223128 -0.037289220 0.013928452 -0.038171976 -0.003678493 0.018491702 -0.004101083 -0.000015538 -0.052760421 -0.018223042 -0.020364855 0.003941744 0.008402560 -0.000834045 0.030032629 0.005494940 0.004946784 0.039840146 0.021966481 0.006910734 0.013428920 -0.009219232 0.002775308 -0.024919859 0.001000404 -0.027040039 0.002387698 0.010239813 0.018076577 0.022152117 0.002130019 -0.010492584 -0.008255070 0.000056712 0.004264909 -0.022463503 -0.001008621 -0.000884279 0.001875929 0.000899029 0.000622869 0.003470386 -0.002251774 -0.000062921 -0.004010456 0.016773743 0.012325176 0.010674644 -0.004722793 -0.001481150 -0.008157000 0.002674591 -0.002863445 0.002183995 0.003072796 0.003013028 -0.009376338 -0.004738353 0.000789343 -0.007971645 0.002901840 -0.003083764 -0.009250784 0.002962656 0.003151004 0.001956025 0.053834783 0.017219855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.19677210455 -1133.19679562281 -0.000023518252 -1133.19679493788 0.000000684928 -1133.19679581439 -0.000000876508 -1133.19679584332 -0.000000028932 -1133.19679585169 -0.000000008368 -1133.19679585181 -0.000000000125 -1133.19679585189 -0.000000000081 -1133.19679585189 -0.000000000001 -1133.19679585 9 1.128434839241e+03 -5.660801817184e+03 1.906813794276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -24.335366 -24.333756 -24.333349 -24.332405 -24.332342 -24.331606 -18.812837 -18.801725 -18.800679 -10.183209 -10.181906 -10.064078 -10.047603 -10.040689 -9.983612 -9.939692 -9.933741 -1.225454 -1.219907 -1.147285 -1.144566 -1.143234 -1.140556 -1.017946 -0.999248 -0.986392 -0.799234 -0.743505 -0.718114 -0.688079 -0.674401 -0.614922 -0.573283 -0.564794 -0.556823 -0.544982 -0.538079 -0.528238 -0.516345 -0.503608 -0.477430 -0.470174 -0.455249 -0.437993 -0.427019 -0.421942 -0.419345 -0.417269 -0.414168 -0.410667 -0.402958 -0.396438 -0.394686 -0.389038 -0.386086 -0.382463 -0.379736 -0.378365 -0.373943 -0.370270 -0.366257 -0.352768 -0.344270 -0.328520 -0.275378 -0.261503 -0.241869 -0.127729 -0.095471 -0.032684 -0.014825 0.012899 0.014406 0.016725 0.038202 0.043616 0.067376 0.081575 0.088368 0.092701 0.104053 0.112695 0.120216 0.131401 0.142754 0.145659 0.155140 0.162205 0.173140 0.179294 0.201694 0.210227 0.217959 0.225325 0.237412 0.245164 0.258358 0.261081 0.270942 0.302706 0.314819 0.335807 0.345655 0.352059 0.369860 0.379832 0.385391 0.396285 0.419955 0.430267 0.451115 0.461785 0.462969 0.473783 0.482496 0.511938 0.535782 0.599518 0.627462 0.645736 0.676873 0.705180 0.711703 0.724572 0.730383 0.750852 0.767814 0.789767 0.802867 0.814134 0.835514 0.856893 0.867055 0.881866 0.889013 0.910262 0.928746 0.949627 0.954646 0.971449 1.004448 1.011591 1.031264 1.035668 1.045892 1.058010 1.067551 1.083163 1.092244 1.105525 1.117934 1.124862 1.138906 1.154718 1.193346 1.206855 1.212652 1.226304 1.235658 1.385936 1.650758 1.674336 1.765026 1.832726 1.847954 1.924964 1.942039 2.142108 2.151052 22.206118 22.344760 22.381798 22.469423 22.503484 22.573529 22.600574 22.618907 41.500696 41.507084 41.543778 52.897472 52.900081 52.949128 52.951271 53.016013 53.031152 37.166366 37.166531 37.166563 37.165978 37.165902 37.165978 29.116249 29.116106 29.116096 15.964295 15.964347 15.959018 15.956552 15.956607 15.954473 15.954245 15.954284 3.247457 3.324998 3.839458 3.856229 3.882076 3.897619 2.486816 2.697401 2.596045 1.816237 1.859795 1.511227 1.611808 2.777404 2.677470 1.955818 2.157833 2.550905 2.550973 2.557060 2.478761 2.134439 1.999757 1.593078 1.629313 1.534171 1.805452 1.703253 2.838992 2.789330 2.840947 2.195451 2.733761 1.921923 2.790800 2.938748 2.407746 2.792486 2.376555 3.201275 2.939479 3.408288 3.146723 2.602703 2.007591 2.022514 2.254351 2.466251 2.390578 2.408486 2.139549 2.166430 3.066042 3.174567 3.935323 3.542018 3.056232 3.681022 1.676556 1.477623 1.525006 1.777752 1.817084 1.342855 2.188765 1.799449 2.118631 1.514278 1.693238 1.479738 2.254354 2.099476 2.055607 1.620227 1.512980 1.849723 1.828853 1.977133 1.499860 1.619053 1.493231 1.799200 1.783775 1.941186 2.239057 1.958287 1.930533 2.774037 2.011774 2.238999 2.227101 2.313273 2.642525 2.075823 2.316507 2.338580 2.252583 2.598041 2.069612 2.343610 2.311525 2.998196 2.457304 2.571039 2.619566 2.809968 2.995006 2.783463 2.882187 3.184942 2.861498 3.151015 2.895429 3.004982 3.162405 2.998162 3.034144 3.096720 3.025381 3.176088 3.137819 3.195317 3.151109 3.117286 3.052723 3.132596 3.405855 2.948763 3.218917 2.985774 2.869775 2.956165 3.243110 3.178286 3.282784 3.197794 3.384854 3.236199 3.423528 3.468064 3.067738 3.045744 3.153081 5.232529 5.211831 5.431975 6.329980 6.240195 6.482821 6.452474 6.507441 6.437126 57.397231 57.393063 57.408215 57.410671 57.400290 57.374758 57.387836 57.399415 105.843432 105.843756 105.842172 135.437397 135.438266 135.431266 135.430890 135.434665 135.431921 1.128434839241D+03 PT3601S 2017-06-14T12:18:26.000+02:00 Mulliken charges: 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 F F F F F F O O O C C C C C C C C H H H H H H H H -0.124071 -0.098114 -0.124774 -0.113307 -0.101226 -0.126232 -0.353143 -0.116642 -0.153194 -0.081713 -0.346904 0.333039 0.358517 0.215920 0.191636 -0.779176 -0.780507 0.279275 0.390282 0.257705 0.270948 0.233551 0.258902 0.239218 0.270007 0.00000 -24.33161 -18.81284 -18.80172 -18.80068 -10.18321 -10.18191 -10.06408 -10.04760 -10.04069 -9.98361 -9.93969 -9.93374 -1.22545 -1.21991 -1.14729 -1.14457 -1.14323 -1.14056 -1.01795 -0.99925 -0.98639 -0.79923 -0.74350 -0.71811 -0.68808 -0.67440 -0.61492 -0.57328 -0.56479 -0.55682 -0.54498 -0.53808 -0.52824 -0.51634 -0.50361 -0.47743 -0.47017 -0.45525 -0.43799 -0.42702 -0.42194 -0.41934 -0.41727 -0.41417 -0.41067 -0.40296 -0.39644 -0.39469 -0.38904 -0.38609 -0.38246 -0.37974 -0.37836 -0.37394 -0.37027 -0.36626 -0.35277 -0.34427 -0.32852 -0.27538 -0.26150 -0.24187 -0.12773 -0.09547 -0.03268 -0.01483 0.01290 0.01441 0.01673 0.03820 0.04362 0.06738 0.08157 0.08837 0.09270 0.10405 0.11269 0.12022 0.13140 0.14275 0.14566 0.15514 0.16221 0.17314 0.17929 0.20169 0.21023 0.21796 0.22533 0.23741 0.24516 0.25836 0.26108 0.27094 0.30271 0.31482 0.33581 0.34565 0.35206 0.36986 0.37983 0.38539 0.39629 0.41995 0.43027 0.45111 0.46179 0.46297 0.47378 0.48250 0.51194 0.53578 0.59952 0.62746 0.64574 0.67687 0.70518 0.71170 0.72457 0.73038 0.75085 0.76781 0.78977 0.80287 0.81413 0.83551 0.85689 0.86706 0.88187 0.88901 0.91026 0.92875 0.94963 0.95465 0.97145 1.00445 1.01159 1.03126 1.03567 1.04589 1.05801 1.06755 1.08316 1.09224 1.10553 1.11793 1.12486 1.13891 1.15472 1.19335 1.20686 1.21265 1.22630 1.23566 1.38594 1.65076 1.67434 1.76503 1.83273 1.84795 1.92496 1.94204 2.14211 2.15105 22.20612 22.34476 22.38180 22.46942 22.50348 22.57353 22.60057 22.61891 41.50070 41.50708 41.54378 52.89747 52.90008 52.94913 52.95127 53.01601 53.03115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13104 0.86121 1.03219 0.90979 1.38989 1.40999 1.10695 0.48679 0.49594 0.32886 1.13104 0.86118 1.03576 0.90532 1.16902 1.40981 1.32998 0.34427 0.48364 0.43942 1.13103 0.86122 1.03131 0.91177 1.33897 1.16076 1.40938 0.45505 0.35789 0.49831 1.13104 0.86119 1.03377 0.91051 1.34362 1.22060 1.34412 0.45252 0.37882 0.45227 1.13104 0.86119 1.03467 0.90824 1.11089 1.41938 1.37842 0.31708 0.48742 0.47127 1.13103 0.86123 1.03027 0.91518 1.40768 1.39586 1.10436 0.49953 0.48830 0.33165 1.13231 0.85941 0.94357 0.92093 1.19443 1.28964 0.96804 0.36168 0.46272 0.24988 1.13258 0.85905 0.98506 0.85847 1.03571 1.22524 1.09513 0.32744 0.39000 0.22551 1.13254 0.85913 0.97417 0.88343 1.10783 1.18951 1.07183 0.39212 0.39919 0.20246 1.17445 0.81392 0.73998 0.55756 0.87610 0.85199 0.78816 0.06776 0.10807 0.01485 1.17426 0.81396 0.71712 0.68753 0.83925 0.87970 0.93167 0.06709 0.09007 0.22338 1.17492 0.81367 0.81731 0.30191 0.75862 0.80471 0.70636 0.06846 0.09138 0.08018 1.17489 0.81371 0.81612 0.30295 0.73977 0.85234 0.68638 0.07219 0.09059 0.07635 1.17470 0.81381 0.79514 0.35654 0.73711 0.82048 0.87017 0.11890 0.07835 0.00757 1.17470 0.81379 0.79722 0.34595 0.75453 0.80534 0.86513 0.09193 0.07530 -0.02494 1.17418 0.81427 0.72705 0.72268 0.94244 0.91061 0.89053 0.22777 0.18496 0.17693 1.17418 0.81428 0.72701 0.72796 0.92008 0.91875 0.90864 0.19645 0.18404 0.20179 0.50905 0.20540 0.44417 0.16015 0.50061 0.22289 0.50399 0.22710 0.50263 0.26403 0.49881 0.23327 0.50329 0.25976 0.50336 0.22557 Mulliken charges: 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 F F F F F F O O O C C C C C C C C H H H H H H H H -0.152673 -0.109442 -0.155679 -0.128462 -0.119600 -0.165080 -0.382599 -0.134183 -0.212192 0.007158 -0.424029 0.382472 0.374714 0.227237 0.301040 -0.771428 -0.773176 0.285554 0.395686 0.276507 0.268910 0.233338 0.267918 0.236945 0.271066 0.00000 1.46803895e+00 2.74219922e-01 -2.07807557e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7314 0.6970 -5.2819 6.5045 -98.8780 -96.8091 -99.6607 2.0948 -10.0601 1.0914 -0.4287 1.6402 -1.2114 2.0948 -10.0601 1.0914 2.5581 -2.3776 4.7224 8.8120 6.0183 -21.7288 1.7360 2.3948 -12.6177 0.8372 -1741.3824 -1399.5210 -600.0969 10.5688 -9.5476 -10.8368 -5.6498 29.9408 1.5350 -504.3545 -404.9389 -342.1924 1.3985 -18.7245 -5.9995 0 -1133.1967959 4.434E-9 5.726E-5 -0.3187534,1.2194172,-0.9006637,1.55741,-7.4794125,0.8113969 C01 [X(C8H8F6O3)] 1.4680389 0.2742199 -2.0780756 @ 0.000034734 -0.000031478 -0.000014743 -0.000045648 0.000042192 0.000041395 -0.000035743 0.000022880 0.000001218 0.000059439 -0.000114644 0.000040813 -0.000007756 -0.000061319 -0.000006980 -0.000011297 -0.000052918 -0.000095905 -0.000015311 -0.000001633 0.000133398 0.000019226 -0.000023141 0.000001117 -0.000042915 0.000022990 0.000064644 -0.000109288 -0.000103317 -0.000120024 0.000027097 0.000116233 -0.000050072 0.000039765 0.000003129 0.000005212 -0.000037047 0.000249129 0.000006695 -0.000057774 -0.000032781 0.000017858 0.000101228 -0.000103482 -0.000096209 0.000059142 0.000022625 -0.000027792 0.000013050 0.000037060 -0.000012496 -0.000013661 -0.000003913 0.000004382 0.000056984 0.000008777 0.000104271 -0.000009397 -0.000011823 0.000002631 0.000001310 0.000005810 0.000006818 -0.000017585 0.000003047 -0.000022762 -0.000006567 0.000001743 0.000001651 -0.000004050 0.000000674 -0.000002506 0.000002065 0.000004161 0.000017387 258.0742191999999 AuxInfo=1/0/N:16,17,14,15,11,10,12,13,1,2,3,4,5,6,8,9,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:25FFFFFFOO1O1CCCCC3C3CCHHHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s9s11;s14;s15;s11;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000085058 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H8F6O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.0742191999999 0 1 AuxInfo=1/0/N:16,17,14,15,11,10,12,13,1,2,3,4,5,6,8,9,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:25FFFFFFOO1O1CCCCC3C3CCHHHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s9s11;s14;s15;s11;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27724.inp" -scrdir="/scratch/" chk=000085058-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 000085058 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 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 1 1 1 1 1 1 0 0 0 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 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| 0.000376 0.000111 0.049533 0.014966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.388449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.3563246488 186 440 186 67 67 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.0742191999999 AuxInfo=1/0/N:16,17,14,15,11,10,12,13,1,2,3,4,5,6,8,9,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:25FFFFFFOO1O1CCCCC3C3CCHHHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s9s11;s14;s15;s11;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268834 0.000000 2.263551 2.255727 0.000000 4.286862 4.275432 4.911127 0.000000 3.253617 2.705075 4.249524 2.254900 0.000000 2.744263 3.776335 4.288989 2.261803 2.267944 0.000000 3.704800 2.813923 2.981827 2.763319 2.918880 3.664349 0.000000 5.342372 5.603592 4.965597 3.047591 4.857133 4.215701 3.154713 0.000000 4.578285 4.462564 3.004335 4.659595 5.293599 5.127854 2.647182 2.986545 0.000000 2.497979 2.490354 2.463155 2.457899 2.476986 2.474733 1.424128 3.172340 2.917405 0.000000 3.023424 3.817662 2.855385 3.098124 3.835527 2.883830 2.520271 2.461356 2.430321 1.578729 0.000000 1.418261 1.389114 1.419706 3.810301 2.876896 3.067924 2.452247 4.651393 3.552766 1.585419 2.560210 0.000000 2.931109 3.057605 3.813490 1.401425 1.395676 1.424882 2.400742 3.623443 4.363972 1.571694 2.593000 2.561144 0.000000 4.411031 5.107668 4.397806 2.793175 4.393528 3.279987 3.175475 1.249137 3.091612 2.630366 1.582960 3.990092 3.026962 0.000000 3.829802 4.334266 2.684693 4.408177 5.045245 4.392621 2.947452 2.891333 1.264264 2.572667 1.545680 3.138065 3.954844 2.493109 0.000000 4.915815 6.065025 5.428609 3.341285 5.010165 3.313521 4.518981 2.443326 4.489523 3.705216 2.623153 4.900431 3.640548 1.514689 3.666549 0.000000 4.373271 5.325999 3.312895 5.684827 6.260096 5.264852 4.416532 3.997556 2.435934 3.849382 2.613917 4.052189 5.146645 3.447269 1.507651 4.197393 0.000000 2.594881 4.037707 3.021797 3.598339 4.089016 2.633796 3.431793 3.321630 3.315582 2.196339 1.101216 2.687256 2.885118 2.194006 2.190916 2.608819 2.678524 0.000000 4.198024 3.478190 3.004176 3.455312 3.910859 4.355795 1.016244 2.860875 1.751807 1.990106 2.480300 2.932475 3.226817 3.073508 2.379046 4.550371 3.854374 3.508759 0.000000 4.520126 5.776734 5.474489 2.962123 4.428976 2.509980 4.610008 3.170298 5.086345 3.621194 2.885335 4.706382 3.154896 2.164210 4.219445 1.105068 4.813267 2.655397 4.871994 0.000000 5.973228 6.981026 6.412980 3.751329 5.700049 4.146580 5.169308 2.590233 5.124160 4.561340 3.563658 5.879473 4.377726 2.155805 4.465026 1.100236 5.005968 3.688189 5.155021 1.802888 0.000000 5.005128 6.442005 5.487935 4.313563 5.733689 3.856677 5.144107 3.156461 4.657433 4.207739 2.867374 5.159500 4.364841 2.164672 3.653026 1.107428 3.766833 2.550394 5.068755 1.776216 1.802991 0.000000 3.838749 4.998651 2.885281 6.025576 6.234615 5.232522 4.715951 4.827045 3.104600 3.969040 2.957147 3.746932 5.248851 4.107450 2.146881 4.742936 1.106989 2.718716 4.307311 5.158308 5.672829 4.253814 0.000000 4.782019 6.025420 4.172404 5.761265 6.589432 5.253985 5.002547 3.931196 3.206942 4.288486 2.813105 4.675638 5.353892 3.258933 2.166518 3.638813 1.106285 2.661351 4.511358 4.333177 4.384147 2.991805 1.779284 0.000000 5.309691 6.014268 3.904754 6.519219 7.127613 6.297867 4.979946 4.524254 2.576633 4.666686 3.538013 4.846630 6.054820 4.225562 2.152588 5.062896 1.100120 3.752140 4.249327 5.782849 5.751653 4.636310 1.798332 1.805929 0.000000 C8H8F6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.0742191999999 AuxInfo=1/0/N:16,17,14,15,11,10,12,13,1,2,3,4,5,6,8,9,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:25FFFFFFOO1O1CCCCC3C3CCHHHHHHHH/rB:;;;;;;;;s7;s10;s1s2s3s10;s4s5s6s10;s8s11;s9s11;s14;s15;s11;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5633627 0.4927117 0.3548907 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= 7021 NPrTT= 36966 LenC2= 6438 LenP2D= 21709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1132.74535989449 -1132.82191962813 -0.076559733633 -1133.02425412998 -0.202334501850 -1131.39537258459 1.628881545386 -1133.01555425522 -1.620181670628 -1133.18487563278 -0.169321377567 -1133.19517243047 -0.010296797683 -1133.19685897128 -0.001686540815 -1133.19695397215 -0.000095000871 -1133.19697131693 -0.000017344782 -1133.19681433033 0.000156986600 -1133.19681351183 0.000000818505 -1133.19681480801 -0.000001296180 -1133.19681492079 -0.000000112781 -1133.19681495719 -0.000000036403 -1133.19681495822 -0.000000001030 -1133.19681495842 -0.000000000197 -1133.19681495845 -0.000000000028 -1133.19681495849 -0.000000000039 -1133.19681496 19 1.128434617460e+03 -5.660801399799e+03 1.906813642732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509272. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.02D-14 1.28D-09 XBig12= 1.43D+02 5.11D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.02D-14 1.28D-09 XBig12= 7.03D+01 1.37D+00. 75 vectors produced by pass 2 Test12= 1.02D-14 1.28D-09 XBig12= 2.25D-01 5.18D-02. 75 vectors produced by pass 3 Test12= 1.02D-14 1.28D-09 XBig12= 2.22D-04 2.16D-03. 64 vectors produced by pass 4 Test12= 1.02D-14 1.28D-09 XBig12= 5.22D-08 1.91D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.28D-09 XBig12= 6.23D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.28D-09 XBig12= 1.52D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.152 -0.356 99.926 2.981 2.396 96.282 151.954 1.681 158.728 -5.910 3.865 209.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460.300S 2017-06-14T12:24:57.000+02:00 -24.33536 -24.33376 -24.33336 -24.33239 -24.33235 -24.33162 -18.81284 -18.80171 -18.80070 -10.18321 -10.18191 -10.06409 -10.04760 -10.04069 -9.98363 -9.93969 -9.93374 -1.22545 -1.21991 -1.14729 -1.14456 -1.14324 -1.14056 -1.01795 -0.99924 -0.98640 -0.79924 -0.74350 -0.71811 -0.68808 -0.67440 -0.61492 -0.57329 -0.56480 -0.55682 -0.54498 -0.53808 -0.52824 -0.51635 -0.50361 -0.47743 -0.47017 -0.45525 -0.43799 -0.42702 -0.42194 -0.41935 -0.41727 -0.41417 -0.41067 -0.40296 -0.39644 -0.39469 -0.38904 -0.38609 -0.38246 -0.37974 -0.37836 -0.37395 -0.37027 -0.36626 -0.35276 -0.34427 -0.32852 -0.27539 -0.26150 -0.24187 -0.12773 -0.09547 -0.03268 -0.01482 0.01289 0.01441 0.01669 0.03820 0.04362 0.06737 0.08157 0.08836 0.09268 0.10405 0.11269 0.12020 0.13140 0.14275 0.14566 0.15514 0.16220 0.17311 0.17930 0.20169 0.21023 0.21795 0.22533 0.23741 0.24515 0.25836 0.26108 0.27094 0.30270 0.31482 0.33580 0.34569 0.35198 0.36985 0.37977 0.38537 0.39622 0.41998 0.43027 0.45113 0.46178 0.46295 0.47371 0.48247 0.51193 0.53578 0.59951 0.62746 0.64574 0.67690 0.70519 0.71170 0.72454 0.73039 0.75086 0.76783 0.78976 0.80286 0.81413 0.83550 0.85689 0.86705 0.88186 0.88901 0.91026 0.92873 0.94961 0.95465 0.97144 1.00445 1.01156 1.03129 1.03567 1.04591 1.05803 1.06752 1.08317 1.09223 1.10551 1.11794 1.12487 1.13890 1.15472 1.19333 1.20688 1.21264 1.22630 1.23566 1.38594 1.65077 1.67434 1.76502 1.83273 1.84793 1.92496 1.94205 2.14211 2.15104 22.20612 22.34476 22.38180 22.46942 22.50347 22.57353 22.60057 22.61890 41.50069 41.50709 41.54376 52.89748 52.90007 52.94912 52.95128 53.01601 53.03115 1-A. Mulliken charges: 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 F F F F F F O O O C C C C C C C C H H H H H H H H -0.152643 -0.109443 -0.155714 -0.128433 -0.119626 -0.165091 -0.382511 -0.134202 -0.212196 0.007028 -0.424515 0.382243 0.374969 0.227393 0.301068 -0.771454 -0.773079 0.285824 0.395707 0.276514 0.268914 0.233343 0.267909 0.236938 0.271058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F O O O C C C C C C C C -0.152643 -0.109443 -0.155714 -0.128433 -0.119626 -0.165091 0.013196 -0.134202 -0.212196 0.007028 -0.138691 0.382243 0.374969 0.227393 0.301068 0.007317 0.002826 0.00000 1.56562593e+00 -1.67672908e-01 2.01707655e+00 9.81520230e+01 -3.55801832e-01 9.99258082e+01 2.98050261e+00 2.39624260e+00 9.62816041e+01 -6.2932 -0.0010 -0.0008 -0.0006 0.7524 10.0398 32.9170 55.2181 65.0544 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 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