Gaussian 09 GINC-KIMIK2065 CBGUSER 000140445 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,11,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:17OO1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s1s4;s5;s6;s2s9s10;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20124.inp" -scrdir="/scratch/" chk=000140445.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 7 8 11 4 5 7 6 8 9 12 10 13 14 15 11 16 11 17 1.3589 1.3589 1.2334 1.4095 1.4154 1.3781 1.4154 1.3782 1.3375 1.0899 1.3376 1.0898 1.0809 1.081 1.4848 1.0902 1.4846 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 6 3 3 9 4 4 10 1 1 3 1 1 4 5 5 11 6 6 11 2 2 9 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 5 7 7 6 8 8 9 12 12 10 13 13 3 14 14 4 15 15 11 16 16 11 17 17 9 10 10 106.5503 129.31 106.1966 124.4934 129.3019 106.1996 124.4986 128.0491 116.175 115.7759 128.0449 116.1738 115.7813 110.5301 115.3932 134.0767 110.5234 115.4003 134.0763 130.8393 116.3686 112.7921 130.8506 116.3603 112.7891 118.1944 118.2015 123.6041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 12 12 4 4 13 13 5 5 16 16 6 6 17 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 7 7 8 8 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 14 4 15 6 8 6 8 9 12 9 12 1 14 1 14 10 13 10 13 1 15 1 15 11 16 11 16 11 17 11 17 2 10 2 10 2 9 2 9 -0.0064 -179.9962 -0.0007 -179.9949 -0.0171 179.9798 179.9924 -0.0106 -0.037 179.9765 179.9519 -0.0346 0.0107 179.9979 -179.9803 0.0069 0.055 -179.9517 -179.9414 0.0519 0.0071 179.9999 -179.9957 -0.003 0.0009 -179.9875 179.9874 -0.001 0.0061 179.9902 -179.9873 -0.0032 -179.9383 0.0765 0.0504 -179.9347 179.9301 -0.0848 -0.0544 179.9307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2948 LenP2D= 10986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.42D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00968 0.01196 0.01822 0.01964 0.02018 0.02042 0.02105 0.02217 0.02289 0.02343 0.02350 0.02385 0.02504 0.02510 0.15115 0.16000 0.16000 0.16000 0.16020 0.16110 0.20855 0.22000 0.22995 0.24027 0.24760 0.25000 0.27476 0.31793 0.33798 0.34790 0.34823 0.34833 0.35012 0.35879 0.35981 0.41242 0.42023 0.43154 0.43910 0.44896 0.51549 0.52390 0.55466 0.59247 0.78684 RFO step: Lambda=-2.28979243D-06. 1 2 0.00054200 0.00000019 0.00000020 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64746 2.64746 2.42527 2.77925 2.73687 2.63130 2.73687 2.63129 2.59732 2.07737 2.59732 2.07738 2.05277 2.05277 2.80465 2.07580 2.80466 2.07580 1.86645 2.23685 1.85497 2.19137 2.23684 1.85497 2.19137 2.24306 2.00680 2.03333 2.24306 2.00680 2.03333 1.92420 2.02443 2.33456 1.92420 2.02442 2.33457 2.28746 2.05431 1.94141 2.28746 2.05432 1.94141 2.05498 2.05497 2.17324 -0.00002 3.14157 0.00001 3.14159 0.00000 -3.14157 3.14155 -0.00001 -0.00020 3.14140 3.14144 -0.00015 0.00002 -3.14157 3.14157 -0.00002 0.00020 -3.14143 -3.14143 0.00014 0.00000 -3.14158 -3.14156 0.00004 -0.00003 -3.14152 3.14156 0.00007 0.00004 3.14152 -3.14152 -0.00005 -3.14092 0.00041 0.00057 -3.14128 3.14091 -0.00042 -0.00057 3.14129 -0.00031 -0.00031 -0.00009 -0.00066 -0.00014 0.00006 -0.00014 0.00007 0.00003 -0.00013 0.00003 -0.00013 -0.00009 -0.00009 0.00014 -0.00021 0.00014 -0.00021 -0.00032 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00024 -0.00031 0.00007 0.00024 -0.00031 0.00007 -0.00014 0.00005 0.00009 -0.00014 0.00005 0.00009 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00045 -0.00045 -0.00057 -0.00052 0.00008 0.00046 0.00008 0.00046 0.00012 0.00002 0.00012 0.00001 -0.00004 -0.00004 0.00047 0.00004 0.00047 0.00004 0.00001 0.00004 -0.00009 0.00004 0.00004 -0.00009 0.00004 0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00008 0.00011 -0.00019 0.00008 0.00011 -0.00019 0.00016 0.00002 -0.00018 0.00016 0.00002 -0.00018 0.00025 0.00025 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00018 -0.00018 0.00034 -0.00095 -0.00043 -0.00036 -0.00043 -0.00036 -0.00004 -0.00037 -0.00004 -0.00038 -0.00019 -0.00019 0.00011 -0.00065 0.00010 -0.00065 -0.00087 0.00014 -0.00010 -0.00005 0.00015 -0.00010 -0.00005 0.00020 -0.00010 -0.00010 0.00020 -0.00010 -0.00010 0.00053 -0.00146 0.00093 0.00053 -0.00146 0.00093 -0.00061 0.00009 0.00052 -0.00061 0.00009 0.00052 -0.00027 -0.00027 0.00054 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00013 -0.00007 -0.00015 -0.00009 0.00012 0.00008 0.00011 0.00007 -0.00085 0.00030 -0.00091 0.00024 0.00085 -0.00029 0.00089 -0.00025 -0.00063 -0.00063 -0.00023 -0.00147 -0.00035 0.00010 -0.00035 0.00010 0.00008 -0.00036 0.00008 -0.00036 -0.00022 -0.00022 0.00058 -0.00060 0.00056 -0.00061 -0.00085 0.00019 -0.00018 0.00000 0.00019 -0.00019 0.00000 0.00025 -0.00007 -0.00018 0.00025 -0.00007 -0.00017 0.00061 -0.00136 0.00074 0.00061 -0.00135 0.00074 -0.00046 0.00011 0.00034 -0.00045 0.00011 0.00034 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00005 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00013 -0.00007 -0.00015 -0.00009 0.00013 0.00008 0.00012 0.00007 -0.00085 0.00033 -0.00091 0.00027 0.00085 -0.00033 0.00089 -0.00029 2.64684 2.64684 2.42504 2.77778 2.73652 2.63140 2.73652 2.63139 2.59740 2.07701 2.59740 2.07701 2.05255 2.05255 2.80522 2.07519 2.80523 2.07519 1.86559 2.23703 1.85479 2.19137 2.23703 1.85479 2.19137 2.24331 2.00673 2.03315 2.24331 2.00673 2.03315 1.92481 2.02308 2.33530 1.92481 2.02307 2.33530 2.28701 2.05442 1.94175 2.28701 2.05443 1.94175 2.05496 2.05495 2.17327 -0.00001 3.14158 0.00002 -3.14159 0.00000 -3.14153 3.14154 0.00001 -0.00023 3.14138 3.14141 -0.00015 0.00000 -3.14159 3.14154 -0.00004 0.00023 -3.14138 -3.14143 0.00014 -0.00002 3.14159 -3.14155 0.00005 -0.00016 -3.14158 3.14140 -0.00002 0.00017 -3.14159 -3.14140 0.00002 3.14142 0.00074 -0.00033 -3.14101 -3.14143 -0.00075 0.00033 3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000660 0.000127 0.002254 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.953372e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 7 8 11 4 5 7 6 8 9 12 10 13 14 15 11 16 11 17 1.401 1.401 1.2834 1.4707 1.4483 1.3924 1.4483 1.3924 1.3744 1.0993 1.3744 1.0993 1.0863 1.0863 1.4842 1.0985 1.4842 1.0985 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 4 4 5 3 3 6 3 3 9 4 4 10 1 1 3 1 1 4 5 5 11 6 6 11 2 2 9 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 5 7 7 6 8 8 9 12 12 10 13 13 3 14 14 4 15 15 11 16 16 11 17 17 9 10 10 106.9394 128.1619 106.2819 125.5562 128.1616 106.2821 125.5563 128.5178 114.9809 116.5013 128.5179 114.9811 116.501 110.2483 115.9914 133.7603 110.2483 115.9909 133.7607 131.0619 117.7036 111.2346 131.0617 117.7037 111.2346 117.7416 117.7412 124.5172 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 7 7 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 12 12 4 4 13 13 5 5 16 16 6 6 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 7 7 8 8 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 14 4 15 6 8 6 8 9 12 9 12 1 14 1 14 10 13 10 13 1 15 1 15 11 16 11 16 11 17 11 17 2 10 2 10 2 9 2 -0.0011 179.999 0.0005 -180.0001 0.0 -179.9985 179.9977 -0.0008 -0.0115 179.9888 179.9912 -0.0085 0.0012 -179.9989 179.9989 -0.0011 0.0112 -179.9904 -179.9906 0.0078 0.0002 180.001 -179.9983 0.0025 -0.0018 -179.9957 179.9979 0.004 0.0025 -180.0044 -179.9958 -0.0027 180.0387 0.0235 0.0328 -179.9823 -180.0391 -0.0239 -0.0325 -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 0 140.0951 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0.000000 4.828811 2.371307 2.542822 3.213988 1.374442 3.233382 3.817411 4.526320 0.000000 4.828810 2.371309 3.213985 2.542823 3.233382 1.374442 4.526321 3.817409 2.627132 0.000000 5.337563 1.283397 3.251308 3.251312 2.602248 2.602254 4.642200 4.642201 1.484154 1.484163 0.000000 4.080196 4.470303 2.156557 3.548843 1.099298 4.338049 2.725649 4.426031 2.108541 4.316880 3.533668 0.000000 4.080201 4.470303 3.548845 2.156561 4.338053 1.099300 4.426037 2.725653 4.316881 2.108539 3.533674 5.401141 0.000000 2.115798 6.626318 2.282795 3.370044 3.011767 4.764038 1.086280 3.254054 4.383234 5.494669 5.423515 2.793537 5.511352 0.000000 2.115793 6.626322 3.370044 2.282795 4.764039 3.011770 3.254051 1.086280 5.494671 4.383237 5.423522 5.511347 2.793548 4.178948 0.000000 5.779430 2.481934 3.493083 4.301516 2.121201 4.297580 4.646357 5.588853 1.098465 3.530264 2.142494 2.375668 5.365200 5.035294 6.577175 0.000000 5.779431 2.481935 4.301515 3.493087 4.297581 2.121204 5.588856 4.646357 3.530263 1.098466 2.142502 5.365200 2.375667 6.577174 5.035301 4.284572 0.000000 2.7869298 0.7892816 0.6150846 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2939 LenP2D= 10908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.83D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -496.135108833137 -495.559576748246 0.575532084891 -496.093545529740 -0.533968781494 -496.275788081675 -0.182242551935 -496.287470972776 -0.011682891101 -496.307369301847 -0.019898329070 -496.308199570009 -0.000830268162 -496.308460307618 -0.000260737609 -496.308473093068 -0.000012785450 -496.308474563157 -0.000001470090 -496.308628499829 -0.000153936672 -496.308628621765 -0.000000121936 -496.308628599308 0.000000022457 -496.308628648889 -0.000000049581 -496.308628661200 -0.000000012312 -496.308628661658 -0.000000000457 -496.308628661706 -0.000000000048 -496.308628661722 -0.000000000017 -496.308628662 18 4.949330299261e+02 -2.252143844626e+03 7.138946334929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194052. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71394922e+00 -8.75228119e-05 -1.34878980e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.029640803 -0.000029652 0.000013053 0.063791680 -0.000011027 0.000066284 -0.006383758 0.025708031 -0.000004165 -0.006410172 -0.025728537 0.000020549 -0.013893819 0.016802167 -0.000014880 -0.013881960 -0.016719947 -0.000009310 -0.004602235 0.032603296 0.000006407 -0.004558856 -0.032577900 -0.000013680 0.029460531 -0.005569282 0.000001887 0.029406605 0.005513059 -0.000000177 -0.051430870 0.000073431 -0.000071338 -0.003885917 0.005460476 -0.000003288 -0.003889051 -0.005524913 0.000002093 0.000694219 0.004636822 -0.000001424 0.000702072 -0.004600289 0.000000670 0.007245464 0.001164290 0.000004734 0.007276870 -0.001200025 0.000002585 0.063791680 0.016655810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.322376174574 -496.322359564924 0.000016609650 -496.322357449296 0.000002115628 -496.322436831306 -0.000079382010 -496.322453937871 -0.000017106565 -496.322454450664 -0.000000512793 -496.322454570384 -0.000000119720 -496.322454571973 -0.000000001588 -496.322454572488 -0.000000000516 -496.322454572583 -0.000000000095 -496.322454572583 0.000000000000 -496.322454573 11 4.939882667270e+02 -2.228864045472e+03 7.028675166490e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29191993. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 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 -18.862233 -18.741895 -9.985572 -9.981139 -9.981126 -9.948039 -9.947870 -9.943987 -9.943974 -9.924367 -9.924349 -1.050674 -0.932606 -0.792600 -0.741292 -0.719158 -0.696973 -0.607071 -0.606848 -0.552563 -0.517833 -0.516588 -0.451690 -0.440054 -0.424680 -0.418320 -0.413494 -0.410313 -0.360086 -0.358122 -0.348324 -0.328396 -0.325945 -0.312886 -0.294563 -0.225322 -0.222155 -0.197195 -0.112977 -0.084511 -0.047150 0.047403 0.062235 0.066133 0.081518 0.092315 0.104415 0.107659 0.114687 0.140805 0.165960 0.177436 0.183947 0.196918 0.224623 0.230289 0.235170 0.245770 0.268718 0.274009 0.277062 0.294316 0.295206 0.326786 0.336728 0.338048 0.349362 0.352396 0.364906 0.371639 0.384637 0.392312 0.407269 0.414007 0.414648 0.447601 0.450834 0.468221 0.493937 0.502581 0.508712 0.562443 0.567087 0.630214 0.630573 0.666309 0.693648 0.724182 0.740835 0.743695 0.789281 0.814141 0.817848 0.848669 0.898979 0.902735 0.917928 0.956225 0.974911 0.990666 1.019857 1.034710 1.104901 1.107328 1.169281 1.177808 1.304543 1.362549 1.388866 1.642585 1.696664 22.241570 22.482021 22.506219 22.523012 22.544714 22.604023 22.685152 22.716490 22.724902 41.438572 41.563342 29.116170 29.117523 15.956871 15.954269 15.955783 15.953938 15.952224 15.954245 15.955631 15.953482 15.955359 2.510270 2.584288 1.682611 1.643871 1.755369 1.765722 1.771758 1.643071 1.398860 1.624139 1.355338 1.451108 1.467661 1.516674 1.293788 1.537155 1.470308 1.298550 1.786700 2.234728 1.922613 1.401090 1.582693 1.095033 1.726483 1.261274 2.387486 1.898847 1.426905 1.783237 1.868587 1.868147 1.698827 1.359746 1.218380 1.966681 1.200794 1.383375 1.447840 1.348257 1.421329 1.350215 1.206816 1.311485 1.251491 1.778908 1.400065 1.930967 1.339479 1.364274 2.133424 1.728680 1.403781 1.364418 1.599195 2.563903 2.715308 1.440894 1.833059 2.162966 1.439457 2.086507 2.324689 1.491249 1.442978 2.108395 2.824815 1.485368 2.032629 1.905900 2.755604 2.499362 3.282806 2.120923 2.145067 2.677486 2.452350 2.645320 2.677862 2.061903 2.555614 2.055958 2.591057 2.665258 2.901866 2.918119 2.907034 3.075643 2.935160 2.921704 2.930939 2.807399 2.739407 2.669417 2.518740 2.896481 2.741926 2.874431 5.158996 5.177511 57.414595 57.401964 57.405301 57.397270 57.397649 57.401403 57.405110 57.382374 57.390836 105.848412 105.843233 4.939882667270D+02 PT300.900S 2017-07-13T15:20:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C H H H H H H -0.145816 -0.207780 0.342918 0.342945 -0.341609 -0.341654 -0.335870 -0.335852 -0.307997 -0.308012 0.136652 0.231947 0.231995 0.280358 0.280344 0.238715 0.238717 0.00000 -9.94804 -9.94787 -9.94399 -9.94397 -9.92437 -9.92435 -1.05067 -0.93261 -0.79260 -0.74129 -0.71916 -0.69697 -0.60707 -0.60685 -0.55256 -0.51783 -0.51659 -0.45169 -0.44005 -0.42468 -0.41832 -0.41349 -0.41031 -0.36009 -0.35812 -0.34832 -0.32840 -0.32594 -0.31289 -0.29456 -0.22532 -0.22215 -0.19720 -0.11298 -0.08451 -0.04715 0.04740 0.06223 0.06613 0.08152 0.09231 0.10441 0.10766 0.11469 0.14080 0.16596 0.17744 0.18395 0.19692 0.22462 0.23029 0.23517 0.24577 0.26872 0.27401 0.27706 0.29432 0.29521 0.32679 0.33673 0.33805 0.34936 0.35240 0.36491 0.37164 0.38464 0.39231 0.40727 0.41401 0.41465 0.44760 0.45083 0.46822 0.49394 0.50258 0.50871 0.56244 0.56709 0.63021 0.63057 0.66631 0.69365 0.72418 0.74083 0.74369 0.78928 0.81414 0.81785 0.84867 0.89898 0.90274 0.91793 0.95622 0.97491 0.99067 1.01986 1.03471 1.10490 1.10733 1.16928 1.17781 1.30454 1.36255 1.38887 1.64259 1.69666 22.24157 22.48202 22.50622 22.52301 22.54471 22.60402 22.68515 22.71649 22.72490 41.43857 41.56334 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 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 -18.86223 -18.74189 -9.98557 -9.98114 -9.98113 -9.94804 -9.94787 -9.94399 -9.94397 -9.92437 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13241 0.85928 0.96288 0.87900 1.21764 1.00085 1.19714 0.34476 0.14364 0.44750 1.13257 0.85913 0.97681 0.87442 1.04206 1.35679 0.95262 0.22381 0.46223 0.36515 1.17431 0.81391 0.75379 0.44116 0.91975 0.89698 0.81189 -0.09344 -0.27667 0.22570 1.17431 0.81391 0.75379 0.44116 0.91975 0.89699 0.81189 -0.09344 -0.27667 0.22569 1.17441 0.81399 0.75643 0.53431 0.92705 0.93754 0.73683 0.09711 0.12541 0.23738 1.17441 0.81399 0.75643 0.53431 0.92705 0.93754 0.73683 0.09712 0.12540 0.23738 1.17441 0.81408 0.76511 0.54713 0.86956 0.83748 0.84396 0.08982 0.13644 0.23736 1.17441 0.81408 0.76511 0.54713 0.86957 0.83746 0.84396 0.08983 0.13644 0.23736 1.17445 0.81400 0.75782 0.55351 0.93587 0.91308 0.74519 0.04488 0.10880 0.24045 1.17445 0.81400 0.75782 0.55352 0.93587 0.91308 0.74518 0.04487 0.10881 0.24045 1.17460 0.81391 0.79055 0.37047 0.85810 0.92190 0.70299 0.04769 -0.01898 0.17709 0.51377 0.26037 0.51377 0.26037 0.50953 0.20899 0.50953 0.20899 0.50929 0.25231 0.50929 0.25231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C H H H H H H -0.185093 -0.245582 0.332625 0.332629 -0.340463 -0.340462 -0.315352 -0.315354 -0.288048 -0.288048 0.161672 0.225862 0.225861 0.281481 0.281481 0.238395 0.238394 0.00000 -1.76824591e+00 5.01164746e-05 -4.57185458e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4944 0.0001 -0.0012 4.4944 -80.1451 -48.8097 -66.1575 0.0009 -0.0040 0.0000 -15.1077 16.2277 -1.1201 0.0009 -0.0040 0.0000 -66.6626 0.0037 0.0281 -10.3616 0.0026 -0.0056 1.9461 0.0012 0.0040 0.0002 -1943.4510 -479.4749 -69.9255 0.0276 0.0229 0.0097 -0.0020 0.0671 -0.0026 -289.4037 -281.6917 -119.5376 -0.0009 0.0065 0.0039 0 -496.3224546 3.791E-9 1.773E-4 -11.2321883,12.0649293,-0.832741,0.0006325,-0.0029832,0.0000027 C01 [X(C9H6O2)] -1.7682459 0.0000501 -0.0004572 @ -0.000159322 0.000000579 -0.000000450 -0.000089351 0.000000361 -0.000016902 0.000191854 -0.000501761 -0.000003132 0.000195546 0.000502527 -0.000000197 -0.000194551 -0.000074004 -0.000002923 -0.000193797 0.000071267 -0.000000735 0.000115028 -0.000345667 0.000000210 0.000111355 0.000345182 -0.000000551 0.000209512 0.000410082 -0.000011279 0.000210955 -0.000406193 -0.000010952 0.000084599 -0.000004209 0.000038704 0.000036744 -0.000120315 0.000003813 0.000036464 0.000121904 0.000002461 -0.000122632 -0.000170147 0.000000526 -0.000122024 0.000169660 -0.000000286 -0.000154923 -0.000144684 0.000000835 -0.000155457 0.000145419 0.000000857 140.0951 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,11,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:17OO1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s1s4;s5;s6;s2s9s10;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000140445 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,11,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:17OO1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s1s4;s5;s6;s2s9s10;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2045.inp" -scrdir="/scratch/" chk=000140445-Freq.chk nprocshared=4 mem=3GB #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 000140445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 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 (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| 0.000503 0.000177 0.002498 0.000837 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.234732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.6857973819 122 288 122 38 38 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,11,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:17OO1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s1s4;s5;s6;s2s9s10;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.620960 0.000000 2.291690 4.510798 0.000000 2.291688 4.510801 1.470717 0.000000 3.689011 3.691216 1.448290 2.625409 0.000000 3.689009 3.691218 2.625406 1.448289 3.260465 0.000000 1.400977 5.895510 1.392423 2.291318 2.526210 3.704406 0.000000 1.400977 5.895510 2.291318 1.392419 3.704407 2.526207 2.251488 0.000000 4.828812 2.371306 2.542822 3.213989 1.374442 3.233383 3.817412 4.526321 0.000000 4.828810 2.371309 3.213986 2.542822 3.233382 1.374442 4.526321 3.817409 2.627132 0.000000 5.337563 1.283397 3.251308 3.251312 2.602248 2.602254 4.642201 4.642201 1.484155 1.484162 0.000000 4.080196 4.470303 2.156556 3.548843 1.099297 4.338049 2.725649 4.426031 2.108541 4.316879 3.533668 0.000000 4.080200 4.470303 3.548845 2.156560 4.338053 1.099300 4.426037 2.725653 4.316881 2.108540 3.533674 5.401141 0.000000 2.115798 6.626318 2.282795 3.370045 3.011768 4.764038 1.086280 3.254054 4.383235 5.494669 5.423516 2.793537 5.511352 0.000000 2.115793 6.626322 3.370045 2.282795 4.764040 3.011771 3.254051 1.086280 5.494672 4.383238 5.423522 5.511346 2.793548 4.178948 0.000000 5.779430 2.481933 3.493083 4.301516 2.121201 4.297580 4.646357 5.588854 1.098464 3.530264 2.142494 2.375669 5.365200 5.035295 6.577175 0.000000 5.779431 2.481935 4.301514 3.493086 4.297580 2.121204 5.588856 4.646357 3.530263 1.098466 2.142502 5.365199 2.375667 6.577174 5.035301 4.284571 0.000000 C9H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,11,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:17OO1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s1s4;s5;s6;s2s9s10;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 2.7869294 0.7892816 0.6150846 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= 3081 NPrTT= 16180 LenC2= 2939 LenP2D= 10908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.83D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -496.161852284160 -495.474789339387 0.687062944773 -496.091540624262 -0.616751284875 -496.307332374909 -0.215791750647 -496.311986561973 -0.004654187064 -496.321446907136 -0.009460345163 -496.322125777634 -0.000678870498 -496.322301006419 -0.000175228785 -496.322311623546 -0.000010617127 -496.322315252519 -0.000003628974 -496.322454339051 -0.000139086532 -496.322453744183 0.000000594868 -496.322454496704 -0.000000752520 -496.322454550365 -0.000000053661 -496.322454567962 -0.000000017597 -496.322454572395 -0.000000004433 -496.322454572559 -0.000000000164 -496.322454572568 -0.000000000009 -496.322454573 18 4.939882669945e+02 -2.228864018710e+03 7.028674997613e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29192193. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29184402. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.91D-15 1.85D-09 XBig12= 9.50D+02 2.54D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.91D-15 1.85D-09 XBig12= 2.96D+02 2.67D+00. 51 vectors produced by pass 2 Test12= 5.91D-15 1.85D-09 XBig12= 1.81D+00 2.82D-01. 51 vectors produced by pass 3 Test12= 5.91D-15 1.85D-09 XBig12= 3.35D-03 9.98D-03. 43 vectors produced by pass 4 Test12= 5.91D-15 1.85D-09 XBig12= 1.12D-06 2.43D-04. 9 vectors produced by pass 5 Test12= 5.91D-15 1.85D-09 XBig12= 1.30D-10 2.45D-06. 1 vectors produced by pass 6 Test12= 5.91D-15 1.85D-09 XBig12= 2.49D-14 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 257 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.599 0.000 100.772 0.010 0.000 40.573 529.667 0.001 186.831 0.021 0.001 58.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT435.100S 2017-07-13T15:22:10.000+02:00 -18.86223 -18.74189 -9.98557 -9.98114 -9.98113 -9.94804 -9.94787 -9.94399 -9.94397 -9.92437 -9.92435 -1.05067 -0.93261 -0.79260 -0.74129 -0.71916 -0.69697 -0.60707 -0.60685 -0.55256 -0.51783 -0.51659 -0.45169 -0.44005 -0.42468 -0.41832 -0.41349 -0.41031 -0.36009 -0.35812 -0.34832 -0.32840 -0.32594 -0.31289 -0.29456 -0.22532 -0.22215 -0.19720 -0.11298 -0.08451 -0.04715 0.04740 0.06223 0.06613 0.08152 0.09231 0.10441 0.10766 0.11469 0.14080 0.16596 0.17744 0.18395 0.19692 0.22462 0.23029 0.23517 0.24577 0.26872 0.27401 0.27706 0.29432 0.29521 0.32679 0.33673 0.33805 0.34936 0.35240 0.36491 0.37164 0.38464 0.39231 0.40727 0.41401 0.41465 0.44760 0.45083 0.46822 0.49394 0.50258 0.50871 0.56244 0.56709 0.63021 0.63057 0.66631 0.69365 0.72418 0.74083 0.74369 0.78928 0.81414 0.81785 0.84867 0.89898 0.90274 0.91793 0.95622 0.97491 0.99067 1.01986 1.03471 1.10490 1.10733 1.16928 1.17781 1.30454 1.36255 1.38887 1.64259 1.69666 22.24157 22.48202 22.50622 22.52301 22.54471 22.60402 22.68515 22.71649 22.72490 41.43857 41.56334 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C H H H H H H -0.185092 -0.245582 0.332625 0.332629 -0.340463 -0.340462 -0.315353 -0.315354 -0.288048 -0.288048 0.161673 0.225862 0.225861 0.281481 0.281481 0.238395 0.238394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.185092 -0.245582 0.332625 0.332629 -0.114600 -0.114601 -0.033871 -0.033872 -0.049653 -0.049654 0.161673 0.00000 -1.76824369e+00 -7.20387804e-06 4.57682011e-04 1.72598675e+02 8.11131338e-05 1.00771511e+02 1.00906377e-02 4.79148720e-04 4.05732535e+01 -7.2306 -4.6542 -0.0008 -0.0006 -0.0002 11.0191 69.5079 183.8961 221.8545 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 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 69.5053 183.8940 221.8545 307.8493 341.1159 375.9207 388.6145 424.9821 568.1658 581.2769 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