Gaussian 09 GINC-KIMIK2031 CBGUSER 000020501 EM64L-G09RevD.01 26-Apr-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 176.08259999999996 0 1 AuxInfo=1/0/N:9,7,12,6,11,8,10,13,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,13.1/rA:19OOO1OO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s7;s6;s2s8;s3s9;s10s11;s4s5s6;s7;s9;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23348.inp" -scrdir="/scratch/" chk=000020501.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 000020501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 9 10 11 12 8 17 10 18 11 13 19 13 7 9 13 8 14 10 11 15 12 12 16 1.3901 0.9724 1.3936 0.9727 1.2315 1.3456 0.9809 1.2112 1.4407 1.3382 1.4765 1.3405 1.0904 1.449 1.4801 1.09 1.3371 1.4789 1.0905 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 8 10 13 7 7 9 6 6 8 1 1 7 6 6 11 2 2 8 3 3 9 10 10 11 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 19 9 13 13 8 14 14 7 10 10 11 15 15 8 12 12 9 12 12 11 16 16 5 6 6 108.7745 108.4222 112.1651 128.6598 117.4783 113.7452 129.2314 114.5681 116.1836 119.754 112.9186 127.3259 128.5765 119.8779 111.5456 115.07 116.9367 127.9378 119.0579 119.0273 121.768 130.2194 117.2656 112.5084 126.7995 109.1341 124.0664 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 17 17 18 18 19 19 9 9 13 13 7 7 13 13 7 7 9 9 6 6 14 14 1 1 7 7 6 6 15 15 2 2 8 8 3 3 9 9 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 10 10 13 13 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 10 8 12 5 6 8 14 8 14 11 15 11 15 4 5 4 5 1 10 1 10 2 12 2 12 3 12 3 12 11 16 11 16 10 16 10 16 0.1035 179.6819 -2.0467 -179.5535 0.0282 -179.9785 17.6492 -160.7802 -166.5563 15.0142 -3.9905 175.9932 -179.9146 0.0691 33.5989 -146.4075 -149.9879 30.0057 179.5779 0.0661 -2.0138 178.4744 -13.9065 163.275 165.6333 -17.1852 163.6485 -20.8003 -16.3363 159.215 -179.7693 1.2452 3.0944 -175.8911 -162.8969 16.127 21.5505 -159.4256 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 94 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3795 LenP2D= 13531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.31D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00461 0.01446 0.01722 0.01817 0.01849 0.01944 0.02039 0.02113 0.02194 0.02377 0.02407 0.02586 0.02691 0.04103 0.05881 0.14688 0.15872 0.16019 0.16093 0.16153 0.17316 0.22141 0.22284 0.23224 0.24475 0.24960 0.25030 0.25069 0.26536 0.27572 0.32408 0.33198 0.34458 0.34762 0.34875 0.34950 0.36558 0.38965 0.42236 0.46428 0.47629 0.51308 0.52452 0.52927 0.53446 0.55647 0.56231 0.58851 0.85116 0.97425 RFO step: Lambda=-2.33552202D-07. 1 2 3 0.00138337 0.00000177 0.00000000 0.00001258 0.00001249 0.00001249 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.66845 1.86630 2.63234 1.88433 2.42896 2.65751 1.87934 2.36301 2.73432 2.62227 2.85070 2.60320 2.07337 2.76819 2.79245 2.07600 2.61053 2.77321 2.07373 1.97164 1.90829 1.89839 2.25171 2.03390 1.99757 2.23286 2.00074 2.04958 2.11419 1.90635 2.26265 2.28777 2.02937 1.96604 2.01448 2.03782 2.23089 2.05894 2.07749 2.14676 2.29532 2.01008 1.97778 2.11620 1.96394 2.20304 0.00155 -3.13961 0.00183 -3.13909 0.00007 3.14119 0.00271 -3.13957 -3.13910 0.00179 -0.00121 3.14108 3.14061 -0.00029 -0.00331 3.13777 3.13809 -0.00401 3.14086 -0.00127 -0.00002 3.14104 -0.00169 3.13914 3.14039 -0.00197 -3.14118 -0.00009 -0.00026 3.14083 -3.13920 0.00115 0.00317 -3.13967 3.13973 -0.00064 -0.00135 3.14146 0.00004 -0.00001 -0.00001 -0.00010 0.00004 0.00015 -0.00003 -0.00020 0.00004 0.00003 -0.00006 -0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00000 0.00001 -0.00007 0.00002 0.00005 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00005 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00016 -0.00007 0.00001 -0.00023 0.00006 0.00032 -0.00010 -0.00020 0.00007 0.00010 -0.00035 -0.00003 0.00007 -0.00011 -0.00005 -0.00005 -0.00007 0.00013 -0.00004 -0.00012 0.00033 -0.00002 -0.00030 0.00005 0.00025 0.00033 -0.00041 0.00008 -0.00021 0.00022 -0.00001 -0.00026 0.00026 -0.00002 0.00006 -0.00001 -0.00005 -0.00020 -0.00018 0.00039 -0.00030 0.00022 0.00006 0.00001 -0.00013 0.00012 -0.00030 -0.00076 -0.00113 -0.00086 0.00035 0.00017 -0.00202 -0.00087 -0.00158 -0.00043 0.00075 0.00071 0.00032 0.00027 0.00147 0.00128 0.00185 0.00165 0.00084 0.00141 -0.00033 0.00023 0.00095 0.00065 0.00044 0.00014 0.00049 0.00059 0.00053 0.00063 -0.00082 -0.00073 -0.00051 -0.00042 -0.00027 -0.00035 -0.00037 -0.00046 -0.00001 0.00004 -0.00005 -0.00005 0.00004 0.00018 0.00003 -0.00008 0.00007 0.00000 0.00002 -0.00003 0.00000 -0.00009 0.00007 -0.00004 -0.00002 0.00003 -0.00005 -0.00026 -0.00031 0.00003 -0.00011 0.00013 -0.00001 0.00007 0.00003 -0.00011 0.00014 -0.00015 0.00000 0.00004 0.00015 -0.00019 -0.00012 0.00008 0.00004 0.00003 -0.00005 0.00001 -0.00004 0.00019 -0.00015 0.00000 -0.00009 0.00009 0.00013 -0.00016 -0.00021 -0.00114 -0.00021 0.00024 -0.00017 -0.00038 -0.00028 -0.00048 -0.00010 -0.00035 0.00001 -0.00025 0.00106 0.00154 0.00096 0.00145 -0.00031 0.00005 -0.00010 0.00026 -0.00013 0.00091 -0.00045 0.00059 -0.00009 0.00001 0.00016 0.00026 0.00005 0.00030 -0.00101 -0.00076 0.00073 0.00048 0.00063 0.00039 0.00015 -0.00003 -0.00004 -0.00029 0.00010 0.00049 -0.00008 -0.00028 0.00013 0.00011 -0.00033 -0.00008 0.00008 -0.00020 0.00003 -0.00008 -0.00008 0.00016 -0.00008 -0.00039 0.00001 0.00001 -0.00039 0.00016 0.00023 0.00041 -0.00037 -0.00003 -0.00007 0.00008 0.00000 -0.00018 0.00040 -0.00022 -0.00007 0.00006 0.00001 -0.00020 -0.00025 0.00045 -0.00030 0.00040 -0.00010 0.00001 -0.00022 0.00021 -0.00017 -0.00092 -0.00135 -0.00200 0.00013 0.00041 -0.00219 -0.00124 -0.00185 -0.00091 0.00066 0.00036 0.00033 0.00003 0.00252 0.00281 0.00281 0.00310 0.00053 0.00146 -0.00043 0.00049 0.00082 0.00156 -0.00002 0.00072 0.00040 0.00060 0.00069 0.00089 -0.00077 -0.00043 -0.00152 -0.00118 0.00046 0.00013 0.00026 -0.00008 2.66859 1.86627 2.63230 1.88405 2.42906 2.65800 1.87926 2.36272 2.73444 2.62237 2.85037 2.60312 2.07345 2.76799 2.79248 2.07592 2.61044 2.77337 2.07365 1.97125 1.90830 1.89840 2.25132 2.03406 1.99780 2.23327 2.00037 2.04955 2.11412 1.90642 2.26264 2.28760 2.02977 1.96582 2.01441 2.03788 2.23090 2.05874 2.07724 2.14721 2.29503 2.01048 1.97768 2.11621 1.96373 2.20325 0.00138 -3.14053 0.00049 -3.14109 0.00021 -3.14159 0.00053 -3.14082 -3.14095 0.00089 -0.00055 3.14144 3.14094 -0.00026 -0.00079 3.14059 3.14090 -0.00091 3.14139 0.00019 -0.00045 3.14153 -0.00087 3.14070 3.14037 -0.00124 -3.14079 0.00051 0.00042 -3.14147 -3.13997 0.00072 0.00165 -3.14085 3.14019 -0.00051 -0.00110 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000039 0.008703 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.057282e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 9 10 11 12 8 17 10 18 11 13 19 13 7 9 13 8 14 10 11 15 12 12 16 1.4121 0.9876 1.393 0.9971 1.2853 1.4063 0.9945 1.2504 1.4469 1.3876 1.5085 1.3776 1.0972 1.4649 1.4777 1.0986 1.3814 1.4675 1.0974 -DE/DX = 0.0|-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 = -0.0002|-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 = 0.0 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 8 10 13 7 7 9 6 6 8 1 1 7 6 6 11 2 2 8 3 3 9 10 10 11 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 19 9 13 13 8 14 14 7 10 10 11 15 15 8 12 12 9 12 12 11 16 16 5 6 6 112.9666 109.3369 108.7698 129.0136 116.5338 114.4526 127.9336 114.6341 117.4324 121.1343 109.2256 129.64 131.0798 116.2745 112.6456 115.4211 116.7585 127.8204 117.9684 119.0314 123.0002 131.5122 115.1692 113.3186 121.2495 112.5257 126.2247 -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 = 0.0001|-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 = 0.0|-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 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 17 17 18 18 19 19 9 9 13 13 7 7 13 13 7 7 9 9 6 6 14 14 1 1 7 7 6 6 15 15 2 2 8 8 3 3 9 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 10 10 13 13 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 10 8 12 5 6 8 14 8 14 11 15 11 15 4 5 4 5 1 10 1 10 2 12 2 12 3 12 3 12 11 16 11 16 10 16 10 0.0887 -179.8863 0.105 -179.8563 0.0041 -180.0233 0.1555 -179.8843 -179.8574 0.1028 -0.0691 179.9706 179.9436 -0.0167 -0.1899 179.7811 179.7991 -0.2299 179.9581 -0.0725 -0.0011 179.9683 -0.0967 179.8596 179.9311 -0.1127 -179.9766 -0.0053 -0.0151 -180.0439 -179.8627 0.0661 0.1815 -179.8896 179.8933 -0.0365 -0.0776 -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 0 176.08259999999996 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-188.7981 -22.9347 -1.6880 -2.7080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:9,7,12,6,11,8,10,13,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,13.1/rA:19OOO1OO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s7;s6;s2s8;s3s9;s10s11;s4s5s6;s7;s9;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.528928 0.000000 5.846767 4.712676 0.000000 4.794616 6.439329 6.035678 0.000000 6.126578 7.012390 4.890724 2.316417 0.000000 3.808558 4.565732 3.702956 2.424611 2.463482 0.000000 2.429643 3.745754 4.531424 2.693666 3.698586 1.446938 0.000000 1.412081 2.416209 4.519794 4.052899 4.964581 2.538102 1.377555 0.000000 4.572226 4.569362 2.370078 3.665779 2.833335 1.387644 2.558724 3.167327 0.000000 2.345650 1.392974 3.701276 5.224100 5.631798 3.201612 2.572589 1.464865 3.194495 0.000000 4.607385 3.791568 1.285350 5.021198 4.291578 2.608446 3.269526 3.252832 1.477701 2.597928 0.000000 3.686441 2.362517 2.374132 5.542495 5.362791 3.194155 3.190915 2.556538 2.588315 1.381431 1.467517 0.000000 4.923783 6.030917 4.770222 1.406294 1.250450 1.508525 2.513852 3.839523 2.436022 4.689016 3.883879 4.675070 0.000000 2.623672 4.524108 5.584235 2.178453 3.852103 2.149623 1.097179 2.119927 3.467551 3.515167 4.340237 4.271209 2.602124 0.000000 5.641612 5.627311 2.506435 3.918738 2.396390 2.117088 3.493487 4.246245 1.098572 4.268607 2.154193 3.511148 2.528362 4.263587 0.000000 4.424396 2.487951 2.528336 6.636686 6.343104 4.270549 4.266665 3.488050 3.517886 2.098098 2.152387 1.097372 5.732288 5.333913 4.306414 0.000000 0.987603 3.516082 6.530797 4.420466 6.073537 3.971037 2.524160 2.014360 4.969418 3.233108 5.257334 4.511205 4.828864 2.282178 5.978914 5.330650 0.000000 1.924698 0.997147 5.572177 6.399463 7.293339 4.832789 3.757058 2.382813 5.100821 1.963297 4.545596 3.198052 6.209084 4.325272 6.191934 3.466228 2.861075 0.000000 5.758307 7.431505 6.736507 0.994503 2.378398 3.280521 3.686527 5.047399 4.392775 6.203401 5.816019 6.455674 1.966398 3.134679 4.441174 7.542619 5.325135 7.391078 0.000000 1.0745295 0.6073795 0.3880402 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3775 LenP2D= 13410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.85D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -683.406500948310 -683.379617231303 0.026883717007 -683.189956216399 0.189661014904 -683.336109373830 -0.146153157431 -683.683421000131 -0.347311626301 -683.691389637215 -0.007968637085 -683.703919524347 -0.012529887131 -683.705986716338 -0.002067191992 -683.706446615747 -0.000459899408 -683.706545987474 -0.000099371727 -683.706557419070 -0.000011431596 -683.706558730531 -0.000001311461 -683.706603088203 -0.000044357672 -683.706603020025 0.000000068178 -683.706603232000 -0.000000211975 -683.706603274262 -0.000000042261 -683.706603283219 -0.000000008957 -683.706603283512 -0.000000000293 -683.706603283555 -0.000000000043 -683.706603283566 -0.000000000010 -683.706603284 20 6.817584499274e+02 -3.124994793510e+03 9.985359420928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45407850e-01 3.07901863e+00 -1.75593730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.018401843 -0.001166008 -0.003489354 0.002157528 -0.013568072 -0.001774383 0.001742120 -0.064702895 0.010124219 -0.007304609 0.037306301 -0.015206813 -0.053296352 -0.031745174 0.011224145 0.003417231 0.024589206 0.007967691 -0.031535508 -0.000573160 0.002695643 0.014748023 -0.007742631 0.000068502 0.021909103 -0.039136811 -0.007062707 0.017891083 0.030598024 -0.001957847 0.002865086 0.054989311 -0.007815474 -0.016229519 -0.036654774 -0.002639502 0.042661093 0.005103746 0.004553046 -0.004903795 0.005775836 -0.002129260 -0.005585958 -0.001254989 0.000998818 0.004266052 -0.001344954 -0.000454458 -0.005146172 0.015688188 0.004170976 0.005980274 0.020487355 0.002635807 -0.012037523 0.003351500 -0.001909050 0.064702895 0.020248321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.731235396256 -683.731325387856 -0.000089991600 -683.731323361173 0.000002026683 -683.731325923710 -0.000002562537 -683.731404541022 -0.000078617312 -683.731404175806 0.000000365215 -683.731404658580 -0.000000482774 -683.731404701024 -0.000000042444 -683.731404756974 -0.000000055949 -683.731404760587 -0.000000003613 -683.731404760668 -0.000000000081 -683.731404760706 -0.000000000038 -683.731404760715 -0.000000000009 -683.731404761 13 6.807176708062e+02 -3.093659799318e+03 9.835404892776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.851229 -18.835157 -18.816700 -18.787374 -18.734607 -10.061632 -10.024585 -10.013634 -9.988391 -9.970234 -9.953797 -9.940956 -9.931090 -1.039870 -1.034828 -0.994039 -0.958934 -0.927960 -0.797921 -0.745053 -0.714351 -0.654541 -0.637889 -0.589151 -0.552509 -0.533720 -0.512673 -0.473421 -0.469433 -0.436174 -0.426886 -0.417914 -0.413703 -0.404760 -0.379275 -0.364102 -0.360650 -0.347541 -0.343933 -0.341940 -0.328244 -0.305615 -0.297492 -0.256655 -0.247684 -0.214178 -0.195358 -0.131342 -0.108689 -0.043994 -0.017219 0.015057 0.039907 0.051120 0.064187 0.081462 0.109379 0.131193 0.143402 0.144603 0.160686 0.167932 0.186164 0.195553 0.213668 0.223577 0.242195 0.243618 0.256565 0.271659 0.304020 0.306664 0.311918 0.327001 0.333316 0.342829 0.349967 0.356995 0.361406 0.376473 0.391565 0.408202 0.422150 0.434954 0.442078 0.444407 0.452347 0.457580 0.499885 0.511202 0.530689 0.555975 0.594217 0.594592 0.626469 0.635298 0.641227 0.646126 0.688778 0.704525 0.731121 0.737786 0.752487 0.774392 0.778396 0.792724 0.804765 0.823547 0.852446 0.872940 0.896523 0.933631 0.957360 0.972135 0.991645 1.004456 1.021758 1.060272 1.075495 1.113160 1.181921 1.263407 1.299930 1.384462 1.562514 1.633725 1.694818 1.719288 1.744962 22.197024 22.447988 22.507601 22.525556 22.565223 22.664339 22.701612 22.705198 41.433854 41.452727 41.506109 41.522410 41.573646 29.116952 29.116210 29.116319 29.116878 29.117665 15.956760 15.955856 15.956059 15.956575 15.954601 15.952983 15.952978 15.952984 2.506634 2.489416 2.671336 2.849779 2.563292 1.665901 1.795861 1.807109 1.653619 1.786990 1.916805 1.793922 1.596918 1.711637 1.479655 1.931538 2.155613 1.391341 1.811851 1.534992 1.482735 2.243278 2.074153 1.584381 1.886609 1.731336 2.330758 2.068840 1.838345 2.187813 2.479990 1.846115 1.856986 2.410469 1.718559 1.856604 2.263130 1.627602 1.636380 1.882811 2.022382 1.992257 1.955125 2.460519 1.912062 1.733674 1.765765 2.380066 1.216895 2.059600 1.557201 1.656259 1.252463 2.152021 2.171216 1.243596 2.061020 1.389122 1.256696 1.666417 1.813845 1.832105 1.384494 1.954679 2.642544 1.503364 2.175559 1.598608 1.520881 2.440142 2.646690 3.155815 1.471567 1.465709 2.072370 2.404235 2.017329 2.869257 2.395395 2.617005 2.860694 2.508707 2.459565 2.658500 2.517274 2.598782 2.693188 2.640552 1.928875 2.671529 2.650618 2.634535 2.704200 2.779465 2.991081 2.560006 2.469896 3.026802 2.660543 2.850236 3.028985 2.959325 2.943422 2.982621 2.846509 2.917830 2.823911 2.994118 2.717771 2.808317 2.881600 4.829982 4.881478 5.160458 5.199305 5.168928 57.416175 57.403677 57.407948 57.396902 57.389083 57.406402 57.389244 57.388330 105.852911 105.849375 105.843142 105.841408 105.842916 6.807176708062D+02 PT1173.900S 2017-04-26T20:00:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C H H H H H H -0.467245 -0.413980 -0.212367 -0.407708 -0.195992 0.373555 -0.405452 0.263966 -0.508383 0.248487 0.133212 -0.422903 0.080134 0.215022 0.288215 0.276809 0.379202 0.387108 0.388319 0.00000 -10.06163 -10.02458 -10.01363 -9.98839 -9.97023 -9.95380 -9.94096 -9.93109 -1.03987 -1.03483 -0.99404 -0.95893 -0.92796 -0.79792 -0.74505 -0.71435 -0.65454 -0.63789 -0.58915 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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 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 -18.85123 -18.83516 -18.81670 -18.78737 -18.73461 -10.06163 -10.02458 -10.01363 -9.98839 -9.97023 -9.95380 -9.94096 -9.93109 -1.03987 -1.03483 -0.99404 -0.95893 -0.92796 -0.79792 -0.74505 -0.71435 -0.65454 -0.63789 -0.58915 -0.55251 -0.53372 -0.51267 -0.47342 -0.46943 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13224 0.85955 0.93806 0.90583 1.17198 0.98365 1.31378 0.43267 0.23285 0.53521 1.13231 0.85942 0.94983 0.90280 1.06295 1.10479 1.28711 0.31122 0.29045 0.51278 1.13256 0.85914 0.97560 0.87642 1.34772 1.02941 0.97685 0.46579 0.22252 0.37076 1.13235 0.85940 0.95068 0.89386 1.08917 1.09185 1.26780 0.32021 0.33285 0.52169 1.13255 0.85913 0.97821 0.85727 1.17070 1.18395 1.01695 0.30696 0.34973 0.37021 1.17437 0.81393 0.75534 0.45199 0.87155 0.93477 0.79397 -0.11777 -0.23232 0.23418 1.17427 0.81402 0.74030 0.58947 0.90836 0.93936 0.80123 -0.01872 0.24159 0.25383 1.17445 0.81388 0.77251 0.33838 0.93410 0.76808 0.82216 -0.09548 -0.05135 0.20447 1.17447 0.81382 0.76071 0.62924 0.94715 0.93793 0.69155 0.20667 0.12375 0.19799 1.17447 0.81391 0.77727 0.33498 0.76709 0.95608 0.80478 -0.01231 -0.02169 0.20276 1.17453 0.81394 0.78460 0.32739 0.91299 0.86214 0.73243 -0.06236 0.04437 0.18670 1.17437 0.81397 0.75403 0.58054 0.94217 0.91254 0.76132 0.15445 0.08498 0.23243 1.17464 0.81387 0.80647 0.24835 0.92643 0.78580 0.72519 0.13810 0.08468 0.17444 0.50576 0.22539 0.50224 0.21022 0.50236 0.22606 0.47233 0.13743 0.46514 0.13544 0.46885 0.13600 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C H H H H H H -0.505832 -0.413653 -0.256754 -0.459858 -0.225663 0.320001 -0.443694 0.318798 -0.483266 0.202653 0.223275 -0.410812 0.122021 0.268855 0.287541 0.271579 0.390239 0.399419 0.395152 0.00000 -1.89082269e-01 3.36251764e+00 2.01774074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4806 8.5467 0.5129 8.5755 -74.6192 -75.7990 -75.2715 -1.8393 -0.0941 -0.3612 0.6107 -0.5691 -0.0416 -1.8393 -0.0941 -0.3612 -23.0009 102.9893 7.4602 -1.4862 46.1464 5.3334 -2.5278 -2.4945 9.1970 0.9107 -1921.8155 -1202.3891 -77.1559 -135.3959 -20.6799 70.5390 -36.9142 -12.9781 -32.2523 -436.0107 -343.7934 -208.4641 -9.4750 0.4905 4.1849 0 -683.7314048 6.587E-9 7.288E-5 0.4540287,-0.4231152,-0.0309136,-1.3674446,-0.0699741,-0.2685519 C01 [X(C8H6O5)] -0.1890823 3.3625176 0.2017741 @ 0.000041848 0.000052073 -0.000000628 -0.000001807 0.000104145 0.000045532 0.000004447 -0.000037898 0.000001350 -0.000041178 0.000149323 0.000002102 0.000134234 0.000143679 0.000030456 -0.000157790 0.000062194 0.000056884 0.000136636 -0.000040979 -0.000054004 -0.000017112 -0.000030518 0.000038597 -0.000049484 -0.000021704 -0.000042218 -0.000066972 -0.000023634 0.000038725 -0.000044403 0.000054962 0.000019098 0.000135072 0.000043578 -0.000046244 -0.000069222 -0.000315169 -0.000041198 -0.000022808 0.000009434 0.000003931 0.000038852 -0.000013032 -0.000007262 -0.000035287 -0.000013046 -0.000025136 -0.000008980 -0.000023933 -0.000000847 -0.000007213 -0.000103150 -0.000028504 0.000031169 0.000003675 0.000009365 176.08259999999996 AuxInfo=1/0/N:9,7,12,6,11,8,10,13,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,13.1/rA:19OOO1OO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s7;s6;s2s8;s3s9;s10s11;s4s5s6;s7;s9;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000020501 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:9,7,12,6,11,8,10,13,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,13.1/rA:19OOO1OO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s7;s6;s2s8;s3s9;s10s11;s4s5s6;s7;s9;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23987.inp" -scrdir="/scratch/" chk=000020501-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 000020501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000329 0.000076 0.011948 0.002429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.263961e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.6702137613 142 336 142 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:9,7,12,6,11,8,10,13,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,13.1/rA:19OOO1OO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s7;s6;s2s8;s3s9;s10s11;s4s5s6;s7;s9;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.528928 0.000000 5.846768 4.712677 0.000000 4.794616 6.439328 6.035678 0.000000 6.126578 7.012391 4.890724 2.316417 0.000000 3.808559 4.565733 3.702957 2.424611 2.463482 0.000000 2.429644 3.745754 4.531424 2.693665 3.698586 1.446938 0.000000 1.412081 2.416209 4.519794 4.052899 4.964581 2.538102 1.377556 0.000000 4.572226 4.569362 2.370078 3.665779 2.833335 1.387645 2.558724 3.167327 0.000000 2.345651 1.392975 3.701276 5.224099 5.631798 3.201612 2.572589 1.464864 3.194495 0.000000 4.607385 3.791568 1.285350 5.021198 4.291578 2.608447 3.269526 3.252832 1.477701 2.597928 0.000000 3.686442 2.362517 2.374132 5.542495 5.362792 3.194155 3.190916 2.556538 2.588315 1.381432 1.467517 0.000000 4.923783 6.030917 4.770222 1.406294 1.250450 1.508524 2.513852 3.839523 2.436022 4.689016 3.883879 4.675071 0.000000 2.623672 4.524108 5.584235 2.178453 3.852103 2.149623 1.097179 2.119927 3.467551 3.515166 4.340236 4.271209 2.602125 0.000000 5.641613 5.627312 2.506435 3.918737 2.396390 2.117089 3.493487 4.246246 1.098573 4.268607 2.154194 3.511148 2.528362 4.263587 0.000000 4.424397 2.487951 2.528337 6.636686 6.343105 4.270549 4.266666 3.488050 3.517886 2.098098 2.152387 1.097371 5.732288 5.333913 4.306415 0.000000 0.987604 3.516082 6.530797 4.420466 6.073537 3.971036 2.524160 2.014360 4.969418 3.233108 5.257334 4.511206 4.828864 2.282178 5.978914 5.330650 0.000000 1.924698 0.997147 5.572177 6.399463 7.293339 4.832790 3.757059 2.382813 5.100821 1.963297 4.545596 3.198052 6.209084 4.325272 6.191935 3.466228 2.861076 0.000000 5.758308 7.431505 6.736507 0.994503 2.378398 3.280521 3.686526 5.047400 4.392775 6.203400 5.816019 6.455674 1.966398 3.134680 4.441174 7.542620 5.325135 7.391078 0.000000 C8H6O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:9,7,12,6,11,8,10,13,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,13.1/rA:19OOO1OO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s7;s6;s2s8;s3s9;s10s11;s4s5s6;s7;s9;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.0745294 0.6073795 0.3880402 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= 4095 NPrTT= 21612 LenC2= 3775 LenP2D= 13410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.85D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -683.414877586117 -683.381168403311 0.033709182806 -683.262484196270 0.118684207041 -681.499447844266 1.763036352004 -681.499462157788 -0.000014313522 -681.226225373620 0.273236784169 -681.785661366423 -0.559435992804 -669.358030231841 12.427631134582 -682.056042987318 -12.698012755477 -683.583554865268 -1.527511877950 -683.585747625792 -0.002192760524 -683.708315161993 -0.122567536201 -683.722305521164 -0.013990359170 -683.730515316538 -0.008209795375 -683.731326939509 -0.000811622971 -683.731376118893 -0.000049179385 -683.731394480996 -0.000018362102 -683.731396207364 -0.000001726369 -683.731396971917 -0.000000764553 -683.731397113719 -0.000000141801 -683.731397140186 -0.000000026468 -683.731397142965 -0.000000002779 -683.731397143855 -0.000000000890 -683.731397144138 -0.000000000283 -683.731397144157 -0.000000000019 -683.731397144158 -0.000000000001 -683.731397144 26 6.807177136068e+02 -3.093659877003e+03 9.835405524912e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 7.35D+02 1.81D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 2.95D+02 2.89D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.33D+00 1.96D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.31D-03 4.95D-03. 53 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 3.13D-07 8.12D-05. 14 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 3.62D-11 7.48D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 1.16D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 297 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.950 -3.465 148.414 0.004 0.005 41.750 291.095 -39.801 437.005 0.021 -0.039 60.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT701.500S 2017-04-26T20:03:10.000+02:00 -18.85123 -18.83516 -18.81670 -18.78737 -18.73461 -10.06163 -10.02458 -10.01363 -9.98839 -9.97023 -9.95379 -9.94096 -9.93109 -1.03987 -1.03483 -0.99404 -0.95893 -0.92796 -0.79792 -0.74505 -0.71435 -0.65454 -0.63789 -0.58915 -0.55251 -0.53372 -0.51267 -0.47342 -0.46943 -0.43617 -0.42689 -0.41791 -0.41370 -0.40476 -0.37927 -0.36410 -0.36065 -0.34754 -0.34393 -0.34194 -0.32824 -0.30561 -0.29749 -0.25665 -0.24768 -0.21418 -0.19536 -0.13134 -0.10869 -0.04399 -0.01722 0.01506 0.03991 0.05112 0.06419 0.08146 0.10938 0.13120 0.14340 0.14460 0.16069 0.16794 0.18617 0.19557 0.21366 0.22359 0.24219 0.24362 0.25656 0.27166 0.30403 0.30667 0.31194 0.32700 0.33332 0.34282 0.34997 0.35700 0.36141 0.37648 0.39156 0.40819 0.42215 0.43496 0.44208 0.44441 0.45235 0.45759 0.49989 0.51119 0.53069 0.55598 0.59422 0.59459 0.62647 0.63530 0.64123 0.64612 0.68878 0.70453 0.73112 0.73779 0.75248 0.77439 0.77839 0.79272 0.80477 0.82355 0.85245 0.87294 0.89652 0.93363 0.95736 0.97214 0.99164 1.00446 1.02176 1.06028 1.07549 1.11316 1.18193 1.26342 1.29994 1.38447 1.56251 1.63372 1.69482 1.71929 1.74496 22.19703 22.44799 22.50760 22.52556 22.56523 22.66434 22.70161 22.70520 41.43385 41.45273 41.50611 41.52241 41.57365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C H H H H H H -0.505832 -0.413661 -0.256756 -0.459855 -0.225657 0.319960 -0.443646 0.318857 -0.483267 0.202637 0.223239 -0.410788 0.122011 0.268838 0.287540 0.271574 0.390239 0.399416 0.395151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.115594 -0.014244 -0.256756 -0.064704 -0.225657 0.319960 -0.174809 0.318857 -0.195727 0.202637 0.223239 -0.139214 0.122011 0.00000 -2.09154196e-01 -3.36738452e+00 -4.32417716e-03 1.44950358e+02 -3.46460595e+00 1.48414029e+02 4.42100716e-03 5.36588681e-03 4.17504940e+01 -7.6271 -4.5828 -0.0011 -0.0009 -0.0005 3.3584 39.6647 56.7908 122.1972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6606 56.7905 122.1970 179.0022 190.5916 202.0255 288.0976 330.3490 354.1868 362.4848 397.2310 403.4676 440.2919 445.3382 479.5152 563.0480 596.0714 614.3559 622.0434 657.8476 660.1501 695.4232 740.3017 760.9729 882.5007 894.0055 911.7674 928.4545 973.4165 1050.7338 1065.9807 1119.5060 1164.7512 1184.8068 1270.2977 1289.8091 1310.1486 1354.6986 1365.1622 1466.6592 1496.5302 1582.2174 1625.8832 1641.2685 1654.3962 3125.7533 3132.3278 3148.2863 3469.6587 3533.0835 3613.0858 9.6010 7.8296 7.8384 7.8994 5.1228 4.2820 10.5128 7.0948 6.4510 1.4904 7.6370 2.2445 7.2354 10.2752 3.4408 1.1168 5.1113 4.7328 1.3071 2.4296 7.1594 5.0907 5.5490 5.7174 1.5351 5.8723 1.5245 5.0243 1.5617 2.7814 2.5200 1.6903 3.3486 1.5614 1.6241 1.8104 2.1241 2.1163 1.8611 2.5652 6.1879 8.8595 7.6401 6.9663 8.4266 1.0885 1.0892 1.0887 1.0643 1.0643 1.0666 0.0089 0.0149 0.0690 0.1491 0.1096 0.1030 0.5141 0.4562 0.4768 0.1154 0.7100 0.2153 0.8264 1.2007 0.4661 0.2086 1.0700 1.0525 0.2980 0.6195 1.8383 1.4505 1.7918 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