Gaussian 09 GINC-KIMIK2072 CBGUSER 000095724 EM64L-G09RevD.01 20-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,11,9,7,6,10,13,8,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s1s8;s10s12;s9;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23378.inp" -scrdir="/scratch/" chk=000095724.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 000095724 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 12 25 3 4 8 5 9 6 10 7 11 7 16 17 12 18 14 19 13 20 15 21 13 22 15 23 24 1.361 0.9727 1.4399 1.4194 1.4174 1.4195 1.4176 1.3973 1.4054 1.3972 1.4054 1.391 1.0884 1.0884 1.3975 1.0875 1.3974 1.087 1.3914 1.0887 1.3914 1.0886 1.3862 1.0864 1.3862 1.0861 1.0857 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 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 12 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 12 3 3 14 4 4 13 5 5 15 1 1 8 10 10 12 9 9 15 11 11 14 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 25 4 8 8 5 9 9 6 10 10 7 11 11 7 16 16 6 17 17 12 18 18 14 19 19 13 20 20 15 21 21 8 13 13 12 22 22 15 23 23 14 24 24 108.9388 119.2075 124.1211 116.6714 119.181 124.1489 116.6701 119.9361 120.5801 119.4837 119.9458 120.5774 119.4768 120.8602 120.6948 118.445 120.8693 120.6884 118.4423 122.1684 120.7529 117.0787 122.1697 121.1433 116.6869 121.0252 120.5254 118.4493 121.0253 120.5411 118.4336 119.9715 120.0478 119.9806 119.5742 119.4376 120.9881 119.9782 119.921 120.1007 119.5792 120.1668 120.254 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 25 25 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 16 16 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 1 1 8 8 9 9 23 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 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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|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-06 146 150 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= 6105 NPrTT= 31720 LenC2= 5690 LenP2D= 19853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.58D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01742 0.01778 0.01817 0.01935 0.01950 0.01988 0.01993 0.01996 0.02061 0.02064 0.02106 0.02109 0.02142 0.02154 0.02176 0.02189 0.02195 0.02200 0.02201 0.02208 0.02239 0.02239 0.12402 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16116 0.16714 0.21954 0.22010 0.22393 0.22856 0.22931 0.24496 0.24659 0.24978 0.25184 0.25437 0.34930 0.34974 0.34997 0.35008 0.35085 0.35168 0.35243 0.35291 0.35339 0.37073 0.38032 0.39160 0.40628 0.40716 0.42224 0.43367 0.44502 0.44907 0.45483 0.45573 0.45822 0.46087 0.47224 0.47524 0.48207 0.52400 0.52929 RFO step: Lambda=-1.48786768D-06. 1 2 0.00075707 0.00000034 0.00000029 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65815 1.86933 2.77377 2.73087 2.69151 2.72895 2.69926 2.73031 2.69818 2.73394 2.70135 2.60950 2.07240 2.07187 2.64862 2.06486 2.64921 2.06830 2.64171 2.07159 2.64499 2.07269 2.69515 2.07438 2.69181 2.07031 2.07018 1.93698 2.07593 2.13874 2.06851 2.07950 2.14286 2.06083 2.09407 2.08195 2.10717 2.09289 2.08693 2.10336 2.11322 2.06580 2.10417 2.11076 2.06643 2.10600 2.10889 2.12395 2.05035 2.11941 2.09286 2.07092 2.12013 2.07231 2.09074 2.11314 2.07001 2.10003 2.04055 2.13131 2.11133 2.07555 2.10631 2.10132 2.09939 2.09148 2.09232 2.08667 2.10113 2.09538 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00034 -0.00017 -0.00001 -0.00009 0.00013 -0.00022 0.00019 0.00004 -0.00006 0.00001 0.00009 0.00017 -0.00007 -0.00007 -0.00001 -0.00004 0.00006 -0.00008 0.00016 -0.00005 0.00006 -0.00007 -0.00027 -0.00006 -0.00009 -0.00005 -0.00003 -0.00016 -0.00002 0.00015 -0.00013 0.00001 0.00004 -0.00005 0.00007 0.00019 -0.00026 0.00011 0.00009 -0.00020 -0.00009 0.00007 0.00002 -0.00008 0.00006 0.00002 -0.00003 0.00007 -0.00004 -0.00001 0.00006 -0.00005 -0.00015 0.00013 0.00001 -0.00006 0.00013 -0.00007 0.00001 -0.00011 0.00010 0.00002 -0.00007 0.00005 0.00000 0.00005 -0.00006 0.00002 0.00004 -0.00006 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 0.00000 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 0.00000 0.00000 0.00026 0.00005 0.00003 -0.00012 -0.00003 -0.00014 -0.00001 0.00008 -0.00005 0.00009 -0.00002 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00000 -0.00002 0.00001 -0.00006 0.00000 -0.00006 -0.00004 0.00003 -0.00001 -0.00002 -0.00008 -0.00002 -0.00002 0.00004 0.00000 -0.00006 0.00006 0.00003 0.00002 -0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00022 0.00023 -0.00003 -0.00021 0.00024 -0.00010 0.00010 0.00000 -0.00005 -0.00008 0.00013 0.00003 -0.00012 0.00009 -0.00002 -0.00010 0.00012 -0.00005 -0.00007 0.00012 -0.00011 0.00016 -0.00005 0.00000 0.00008 -0.00008 0.00001 0.00007 -0.00008 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 0.00000 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 0.00000 0.00000 0.00068 -0.00031 0.00000 -0.00015 0.00033 -0.00052 0.00047 0.00015 -0.00009 0.00007 0.00023 0.00040 -0.00018 -0.00018 -0.00005 -0.00010 0.00015 -0.00024 0.00034 -0.00013 0.00013 -0.00019 -0.00055 -0.00016 -0.00016 -0.00012 -0.00007 -0.00105 -0.00013 0.00059 -0.00046 -0.00005 0.00022 -0.00017 0.00031 0.00077 -0.00108 0.00042 0.00036 -0.00079 -0.00026 0.00028 -0.00002 -0.00028 0.00028 0.00001 -0.00017 0.00045 -0.00028 -0.00005 0.00037 -0.00032 -0.00062 0.00070 -0.00008 -0.00027 0.00073 -0.00046 -0.00001 -0.00040 0.00041 0.00007 -0.00043 0.00036 0.00002 0.00033 -0.00036 0.00010 0.00027 -0.00037 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00094 -0.00026 0.00004 -0.00027 0.00031 -0.00067 0.00045 0.00023 -0.00014 0.00016 0.00021 0.00026 -0.00018 -0.00018 -0.00005 -0.00012 0.00009 -0.00023 0.00033 -0.00011 0.00007 -0.00018 -0.00060 -0.00020 -0.00013 -0.00013 -0.00008 -0.00114 -0.00015 0.00058 -0.00042 -0.00005 0.00016 -0.00011 0.00034 0.00079 -0.00113 0.00045 0.00037 -0.00082 -0.00028 0.00006 0.00021 -0.00031 0.00006 0.00025 -0.00028 0.00056 -0.00028 -0.00010 0.00028 -0.00019 -0.00059 0.00057 0.00002 -0.00029 0.00063 -0.00034 -0.00006 -0.00047 0.00054 -0.00004 -0.00027 0.00031 0.00003 0.00041 -0.00044 0.00011 0.00034 -0.00045 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 2.65908 1.86906 2.77380 2.73061 2.69182 2.72828 2.69971 2.73053 2.69804 2.73410 2.70155 2.60976 2.07223 2.07170 2.64856 2.06474 2.64930 2.06807 2.64203 2.07147 2.64506 2.07251 2.69455 2.07418 2.69167 2.07018 2.07009 1.93585 2.07578 2.13932 2.06809 2.07945 2.14302 2.06071 2.09440 2.08274 2.10604 2.09335 2.08730 2.10254 2.11294 2.06586 2.10438 2.11045 2.06649 2.10624 2.10861 2.12450 2.05007 2.11931 2.09314 2.07074 2.11954 2.07288 2.09076 2.11285 2.07064 2.09969 2.04049 2.13083 2.11187 2.07552 2.10604 2.10163 2.09942 2.09189 2.09188 2.08678 2.10148 2.09493 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000078 0.003947 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.394728e-06 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 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 12 25 3 4 8 5 9 6 10 7 11 7 16 17 12 18 14 19 13 20 15 21 13 22 15 23 24 1.4066 0.9892 1.4678 1.4451 1.4243 1.4441 1.4284 1.4448 1.4278 1.4467 1.4295 1.3809 1.0967 1.0964 1.4016 1.0927 1.4019 1.0945 1.3979 1.0962 1.3997 1.0968 1.4262 1.0977 1.4244 1.0956 1.0955 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 12 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 12 3 3 14 4 4 13 5 5 15 1 1 8 10 10 12 9 9 15 11 11 14 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 25 4 8 8 5 9 9 6 10 10 7 11 11 7 16 16 6 17 17 12 18 18 14 19 19 13 20 20 15 21 21 8 13 13 12 22 22 15 23 23 14 24 24 110.981 118.9421 122.5409 118.517 119.1468 122.7766 118.0766 119.9811 119.2872 120.7317 119.914 119.5725 120.5135 121.0783 118.3618 120.5599 120.9376 118.3976 120.6648 120.8304 121.6932 117.4763 121.433 119.9119 118.6551 121.4747 118.7346 119.7907 121.0743 118.6028 120.3229 116.9151 122.1148 120.9701 118.9205 120.6826 120.3969 120.286 119.8329 119.8811 119.5576 120.386 120.0564 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 25 25 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 16 16 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 1 1 8 8 9 9 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 12 12 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 8 13 5 9 5 9 6 10 6 10 12 18 12 18 7 11 7 11 14 19 14 19 7 16 7 16 13 20 13 20 6 17 6 17 15 21 15 21 5 17 5 17 1 13 1 13 15 23 15 23 12 22 12 22 14 24 14 24 10 22 10 22 11 24 11 -180.0002 0.0003 0.0001 180.0005 -180.0004 0.0 -0.0002 179.9998 180.0003 0.0003 -179.9996 0.0005 -0.0001 -180.0 0.0002 -179.9999 -180.0002 -0.0003 179.9999 -0.0003 0.0003 -179.9999 0.0001 -180.0 -179.9999 0.0 -0.0001 -180.0002 -180.0001 -0.0002 -0.0003 179.9999 179.9997 0.0 -0.0002 179.9999 -180.0002 -0.0002 0.0002 -180.0 180.0003 0.0001 180.0003 -0.0001 0.0002 179.9997 0.0001 -180.0001 180.0003 0.0001 -0.0001 -180.0003 -180.0 -0.0002 0.0005 -179.9996 180.0005 0.0003 -180.0003 -0.0001 0.0002 180.0004 -0.0005 179.9996 -180.0003 -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|-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 0 184.14919999999995 AuxInfo=1/0/N:15,14,11,9,7,6,10,13,8,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s1s8;s10s12;s9;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698527 0.000000 4.912882 1.439856 0.000000 4.160845 1.419430 2.466290 0.000000 6.150458 2.466011 1.419495 2.824605 0.000000 5.557849 2.438602 2.819719 1.397303 2.425158 0.000000 6.402477 2.819374 2.438704 2.425123 1.397218 1.390980 0.000000 2.388616 1.417425 2.524267 2.414556 3.793291 3.703619 4.234504 0.000000 5.264915 2.524744 1.417598 3.793829 2.414742 4.235008 3.703809 3.030712 0.000000 3.645539 2.453507 3.759455 1.405404 4.229737 2.420880 3.701092 2.771243 4.975855 0.000000 7.363157 3.759244 2.453519 4.229721 1.405391 3.701026 2.420710 4.975371 2.771295 5.634580 0.000000 1.360966 2.463998 3.802122 2.799907 4.928339 4.196884 5.070852 1.397485 4.427640 2.400275 6.210885 0.000000 2.379713 2.844825 4.284116 2.434514 5.104383 3.701260 4.859105 2.410505 5.235382 1.391385 6.487512 1.386190 0.000000 6.644951 3.802392 2.464089 4.928697 2.800067 5.071165 4.196955 4.427542 1.397398 6.211211 2.400395 5.823951 6.589757 0.000000 7.577827 4.284092 2.844815 5.104502 2.434549 4.859169 3.701162 5.235042 2.410414 6.487625 1.391437 6.589551 7.126090 1.386206 0.000000 6.169528 3.431284 3.907794 2.165592 3.398100 1.088418 2.135821 4.578767 5.322213 2.660186 4.555731 4.829355 4.048548 6.120721 5.804331 0.000000 7.462888 3.907419 3.431292 3.398056 2.165421 2.135765 1.088385 5.321684 4.578796 4.555836 2.659832 6.120417 5.804306 4.829238 4.048252 2.427779 0.000000 2.581023 2.183569 2.793048 3.415884 4.197557 4.610329 4.917824 1.087453 2.751258 3.857688 5.172495 2.125817 3.374557 4.097884 5.138512 5.555778 5.998348 0.000000 4.694248 2.800242 2.187468 4.204480 3.418038 4.923420 4.613800 2.759033 1.086996 5.180096 3.856997 4.105596 5.146439 2.121005 3.371152 6.004129 5.558367 2.114615 0.000000 4.513216 3.442343 4.635810 2.171316 4.860595 2.660703 4.048697 3.859762 5.932220 1.088668 6.237651 3.377476 2.136435 7.099350 7.230060 2.434255 4.709502 4.945871 6.217821 0.000000 8.306518 4.635667 3.442450 4.860705 2.171448 4.048771 2.660761 5.931805 3.859783 6.237805 1.088642 7.099122 7.230083 3.377438 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13223 0.85949 0.94716 0.88120 1.00090 1.17012 1.31462 0.18932 0.39190 0.52262 1.17429 0.81370 0.75359 0.43741 0.92621 0.92610 0.77726 -0.11020 -0.16087 0.21382 1.17427 0.81373 0.75269 0.43467 0.92003 0.92918 0.78831 -0.12662 -0.10470 0.21436 1.17424 0.81378 0.75689 0.38524 0.93569 0.93209 0.79488 -0.11768 -0.36018 0.20296 1.17427 0.81376 0.76003 0.38142 0.93843 0.93723 0.77672 -0.19107 -0.24677 0.20041 1.17433 0.81393 0.74993 0.56112 0.93850 0.93949 0.75960 0.17204 0.15427 0.25135 1.17432 0.81395 0.74855 0.56005 0.94082 0.93291 0.76823 0.20770 0.11108 0.25329 1.17425 0.81400 0.74189 0.55970 0.90417 0.94867 0.80426 0.13104 0.21135 0.25233 1.17434 0.81398 0.75143 0.54079 0.93472 0.93477 0.75877 0.09265 0.13549 0.24321 1.17435 0.81395 0.75261 0.54524 0.92695 0.94378 0.75779 0.08517 0.19497 0.24152 1.17434 0.81397 0.75238 0.54718 0.92786 0.94311 0.76211 0.09228 0.18107 0.24902 1.17436 0.81393 0.77667 0.26283 0.90097 0.85833 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AuxInfo=1/0/N:15,14,11,9,7,6,10,13,8,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s1s8;s10s12;s9;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714869 0.000000 4.928975 1.467814 0.000000 4.238983 1.445117 2.509145 0.000000 6.203146 2.510907 1.444097 2.870490 0.000000 5.683711 2.502517 2.877614 1.444815 2.460494 0.000000 6.495096 2.880617 2.502450 2.460518 1.446737 1.380887 0.000000 2.393315 1.424286 2.536164 2.466224 3.832584 3.790884 4.303734 0.000000 5.220127 2.542600 1.428384 3.837352 2.463198 4.304531 3.791445 3.007217 0.000000 3.735624 2.479065 3.813747 1.427816 4.298295 2.496906 3.760908 2.823575 5.020253 0.000000 7.411433 3.818642 2.483234 4.299946 1.429491 3.761039 2.497320 5.018153 2.821908 5.727730 0.000000 1.406631 2.457480 3.815161 2.833301 4.967618 4.278115 5.130568 1.401589 4.408383 2.432412 6.258971 0.000000 2.479053 2.865451 4.332833 2.465192 5.170805 3.783150 4.925220 2.460859 5.264837 1.397932 6.572761 1.426211 0.000000 6.598384 3.825314 2.468637 4.977005 2.840214 5.138333 4.286940 4.408853 1.401901 6.264968 2.440315 5.809704 6.626424 0.000000 7.586931 4.332647 2.865197 5.169205 2.463323 4.923343 3.782967 5.256083 2.451230 6.568632 1.399670 6.615757 7.196118 1.424442 0.000000 6.287544 3.484108 3.974171 2.189874 3.459734 1.096668 2.156262 4.654083 5.401198 2.708144 4.651370 4.893928 4.102821 6.208651 5.899041 0.000000 7.575997 3.976894 3.484041 3.459567 2.191770 2.157135 1.096389 5.400123 4.653153 4.651813 2.707181 6.200783 5.900632 4.901562 4.103196 2.497651 0.000000 2.558375 2.204039 2.804810 3.473428 4.235281 4.698955 4.991972 1.092678 2.716615 3.915136 5.205164 2.138129 3.431320 4.062996 5.147312 5.635430 6.073211 0.000000 4.585173 2.783471 2.190299 4.214910 3.461788 4.972430 4.685950 2.687279 1.094499 5.179366 3.916141 4.035620 5.127455 2.152867 3.434367 6.053565 5.624125 2.030081 0.000000 4.635185 3.467087 4.685051 2.178385 4.917408 2.707748 4.084263 3.919789 5.977499 1.096236 6.323139 3.430406 2.163031 7.153668 7.306595 2.455344 4.789570 5.011348 6.221384 0.000000 8.360173 4.687649 3.469591 4.915338 2.178916 4.080573 2.704039 5.974044 3.918683 6.319829 1.096822 7.145091 7.307181 3.439876 2.170770 4.784610 2.449740 6.245951 5.012957 6.766867 0.000000 2.740365 3.963126 5.430547 3.461590 6.240474 4.669128 5.897234 3.452833 6.339209 2.173770 7.651448 2.196218 1.097714 7.710477 8.293663 4.801725 6.820796 4.327313 6.139865 2.502734 8.356618 0.000000 7.056619 4.706894 3.457031 5.954529 3.935773 6.209844 5.382499 5.057462 2.166490 7.181317 3.431782 6.446715 7.405417 1.095559 2.187289 7.287649 5.979340 4.501595 2.471783 8.117610 4.345086 8.465689 0.000000 8.635953 5.428137 3.960663 6.236311 3.457022 5.892689 4.665874 6.328400 3.441405 7.644941 2.170336 7.697896 8.291411 2.189122 1.095491 6.816482 4.799036 6.157799 4.332564 8.353755 2.507551 9.388899 2.518931 0.000000 0.989205 4.440666 5.752581 4.710006 6.951519 6.136485 7.088428 3.234343 6.154628 3.920224 8.220343 1.988360 2.535022 7.543731 8.482589 6.598725 8.142694 3.531096 5.561005 4.649986 9.126790 2.373289 8.032673 9.545393 0.000000 1.2498755 0.4351472 0.3227730 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= 167 167 167 167 167 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 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= 6105 NPrTT= 31720 LenC2= 5681 LenP2D= 19746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.69D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -613.689967859168 -613.772500033803 -0.082532174636 -613.891191080166 -0.118691046363 -613.897290092058 -0.006099011892 -613.905263314351 -0.007973222294 -613.905970532039 -0.000707217688 -613.905995162946 -0.000024630907 -613.906002179702 -0.000007016756 -613.906007543961 -0.000005364259 -613.906007260180 0.000000283781 -613.906007761451 -0.000000501271 -613.906007806491 -0.000000045040 -613.906007815835 -0.000000009344 -613.906007815996 -0.000000000161 -613.906007816033 -0.000000000037 -613.906007816030 0.000000000003 -613.906007816 16 6.117324491189e+02 -3.186934978717e+03 1.082091596646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24813799e-01 4.69177153e-01 -2.62104879e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005915458 -0.031430995 0.000004275 0.015011975 -0.012458957 0.000017019 -0.005264058 -0.014894086 0.000004156 0.010088255 0.000000292 -0.000006814 -0.009592928 -0.006304778 0.000000666 -0.035501645 0.023141492 -0.000010935 0.026120504 0.035194397 0.000006138 -0.004190769 -0.013246628 -0.000009768 0.002761241 -0.010242042 0.000000525 0.017097670 -0.000656774 0.000001480 -0.017701506 -0.003733345 -0.000016717 -0.026495274 0.000153321 0.000000245 0.005086647 0.030471320 -0.000000150 0.015440830 -0.017805010 -0.000017916 -0.017289516 0.017015353 0.000024662 0.004483176 0.003987249 0.000003145 -0.005549763 0.002148211 -0.000000485 -0.001305384 -0.004616210 -0.000000066 0.006167854 -0.002913221 0.000003775 -0.001502510 0.005409388 0.000000814 -0.000239822 0.006351983 0.000002253 0.008582816 0.000975708 -0.000001539 -0.001356816 -0.006249701 0.000004466 -0.006850751 -0.000464397 -0.000007139 0.016084317 0.000167430 -0.000002092 0.035501645 0.011525951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.919094933303 -613.919119391584 -0.000024458281 -613.919115359514 0.000004032071 -613.919124653494 -0.000009293980 -613.919124753350 -0.000000099855 -613.919124793982 -0.000000040633 -613.919124795873 -0.000000001891 -613.919124796011 -0.000000000138 -613.919124796036 -0.000000000024 -613.919124796038 -0.000000000002 -613.919124796 10 6.107719245689e+02 -3.162182715696e+03 1.070320983442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 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 -18.796229 -9.972037 -9.922498 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57.405786 57.407422 57.402497 57.399860 57.404273 57.413981 57.407692 57.399636 57.404251 57.398652 57.384546 57.395759 57.376061 105.845695 6.107719245688D+02 PT652.400S 2017-06-20T16:19:44.000+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 O C C C C C C C C C C C C C C H H H H H H H H H H -0.409560 0.248667 0.204080 0.482076 0.455569 -0.514552 -0.510892 -0.541655 -0.380145 -0.436326 -0.443315 0.329959 -0.466976 -0.264850 -0.247887 0.241578 0.239071 0.248747 0.230104 0.243113 0.243300 0.225122 0.233697 0.234542 0.356532 0.00000 -9.91578 -9.91545 -9.91395 -9.90629 -9.90607 -9.90595 -9.90495 -9.90494 -9.90367 -9.90328 -0.97376 -0.80201 -0.77157 -0.73276 -0.70634 -0.68488 -0.66002 -0.64912 -0.57996 -0.56802 -0.55397 -0.53407 -0.50262 -0.48103 -0.45408 -0.44824 -0.43072 -0.40077 -0.39396 -0.38494 -0.38154 -0.37288 -0.36752 -0.36072 -0.34228 -0.33760 -0.32596 -0.30821 -0.30498 -0.29513 -0.28670 -0.26831 -0.25645 -0.22313 -0.20587 -0.18338 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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 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 -18.79623 -9.97204 -9.92250 -9.91765 -9.91589 -9.91578 -9.91545 -9.91395 -9.90629 -9.90607 -9.90595 -9.90495 -9.90494 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 H 1S|2S|17 H 1S|2S|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 1.13231 0.85944 0.94859 0.89886 0.99773 1.13967 1.31652 0.20756 0.39960 0.53308 1.17435 0.81374 0.75106 0.47963 0.91449 0.91615 0.76930 -0.09800 -0.18272 0.21993 1.17434 0.81376 0.75030 0.47862 0.90725 0.91955 0.77838 -0.11676 -0.12212 0.22017 1.17432 0.81385 0.75234 0.44962 0.91837 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0.24486 0.51628 0.24489 0.51328 0.26491 0.51613 0.25616 0.51612 0.25547 0.48490 0.15916 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 O C C C C C C C C C C C C C C H H H H H H H H H H -0.433373 0.242091 0.196513 0.442883 0.423040 -0.482306 -0.480734 -0.514264 -0.361211 -0.418006 -0.433677 0.283966 -0.415062 -0.260600 -0.246597 0.236607 0.234342 0.248257 0.226161 0.239255 0.238834 0.221807 0.227712 0.228418 0.355944 0.00000 5.12044562e-01 4.43248226e-01 -5.22756133e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3015 1.1266 0.0000 1.7214 -63.0863 -79.7045 -94.0542 3.1543 -0.0001 -0.0002 15.8620 -0.7562 -15.1058 3.1543 -0.0001 -0.0002 69.5950 16.8976 0.0057 -17.8857 -0.4791 0.0012 3.5103 -1.8493 0.0014 0.0002 -2325.4394 -1094.7954 -104.3656 -56.7144 0.0005 65.3564 0.0048 0.0030 0.0082 -674.3379 -595.1237 -238.2486 0.0012 0.0000 -7.8646 0 -613.9191248 6.152E-9 1.859E-4 11.7930439,-0.5622191,-11.2308249,2.3451234,-0.0000887,-0.0001405 C01 [X(C14H10O1)] 0.5120446 0.4432482 -0.0000052 @ 0.000388726 -0.000307687 0.000000235 -0.000188092 0.000119142 0.000000798 -0.000047785 0.000397916 0.000000337 0.000044873 -0.000503038 -0.000000105 0.000395215 -0.000415423 -0.000000238 0.000325204 0.000227404 -0.000000066 -0.000386832 0.000071443 0.000000341 0.000095112 -0.000106110 -0.000000128 0.000074045 -0.000162341 -0.000000293 -0.000188372 0.000501604 -0.000000072 -0.000052163 0.000317332 -0.000000367 -0.000215891 0.000604209 -0.000000835 0.000104390 -0.000514985 0.000000030 -0.000089524 -0.000041057 -0.000000530 -0.000000075 -0.000078078 0.000000530 -0.000051645 -0.000051318 -0.000000126 0.000056243 -0.000038059 0.000000012 0.000066361 0.000020437 0.000000048 -0.000088278 0.000032244 0.000000169 0.000038458 -0.000059378 0.000000038 -0.000033886 -0.000116344 -0.000000172 -0.000072658 0.000054771 0.000000153 -0.000027699 0.000058697 -0.000000005 0.000037673 -0.000051193 0.000000193 -0.000183399 0.000039814 0.000000053 184.14919999999995 AuxInfo=1/0/N:15,14,11,9,7,6,10,13,8,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s1s8;s10s12;s9;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000095724 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,11,9,7,6,10,13,8,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s1s8;s10s12;s9;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28303.inp" -scrdir="/scratch/" chk=000095724-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 000095724 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000595 0.000189 0.003195 0.000702 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.720597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.1707075355 170 400 170 51 51 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,11,9,7,6,10,13,8,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s1s8;s10s12;s9;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714869 0.000000 4.928974 1.467814 0.000000 4.238983 1.445116 2.509144 0.000000 6.203146 2.510907 1.444097 2.870490 0.000000 5.683711 2.502516 2.877614 1.444815 2.460494 0.000000 6.495095 2.880616 2.502451 2.460517 1.446737 1.380887 0.000000 2.393314 1.424286 2.536163 2.466224 3.832584 3.790884 4.303734 0.000000 5.220127 2.542601 1.428384 3.837351 2.463198 4.304531 3.791445 3.007217 0.000000 3.735624 2.479065 3.813747 1.427817 4.298296 2.496907 3.760908 2.823576 5.020254 0.000000 7.411433 3.818642 2.483235 4.299946 1.429492 3.761039 2.497320 5.018153 2.821908 5.727731 0.000000 1.406631 2.457480 3.815161 2.833301 4.967617 4.278114 5.130567 1.401589 4.408383 2.432412 6.258971 0.000000 2.479053 2.865451 4.332833 2.465192 5.170805 3.783150 4.925220 2.460860 5.264837 1.397932 6.572761 1.426212 0.000000 6.598384 3.825315 2.468637 4.977004 2.840213 5.138332 4.286940 4.408853 1.401901 6.264969 2.440314 5.809704 6.626424 0.000000 7.586931 4.332647 2.865197 5.169205 2.463323 4.923343 3.782966 5.256083 2.451230 6.568632 1.399670 6.615757 7.196118 1.424441 0.000000 6.287543 3.484107 3.974170 2.189874 3.459733 1.096668 2.156261 4.654083 5.401198 2.708144 4.651370 4.893928 4.102821 6.208650 5.899040 0.000000 7.575996 3.976893 3.484041 3.459567 2.191770 2.157134 1.096389 5.400122 4.653152 4.651813 2.707181 6.200782 5.900631 4.901562 4.103196 2.497650 0.000000 2.558375 2.204040 2.804809 3.473427 4.235280 4.698954 4.991971 1.092677 2.716615 3.915136 5.205164 2.138129 3.431320 4.062996 5.147311 5.635430 6.073210 0.000000 4.585174 2.783471 2.190298 4.214910 3.461788 4.972429 4.685949 2.687279 1.094499 5.179366 3.916140 4.035620 5.127456 2.152867 3.434366 6.053565 5.624125 2.030081 0.000000 4.635184 3.467087 4.685051 2.178386 4.917408 2.707748 4.084263 3.919789 5.977499 1.096235 6.323139 3.430406 2.163031 7.153668 7.306595 2.455344 4.789570 5.011348 6.221384 0.000000 8.360173 4.687648 3.469591 4.915338 2.178916 4.080573 2.704039 5.974044 3.918683 6.319829 1.096822 7.145091 7.307181 3.439875 2.170770 4.784609 2.449740 6.245950 5.012956 6.766867 0.000000 2.740364 3.963125 5.430547 3.461590 6.240473 4.669127 5.897233 3.452833 6.339210 2.173770 7.651448 2.196217 1.097714 7.710476 8.293662 4.801725 6.820795 4.327313 6.139865 2.502733 8.356618 0.000000 7.056619 4.706894 3.457030 5.954528 3.935773 6.209843 5.382499 5.057462 2.166489 7.181317 3.431782 6.446715 7.405417 1.095560 2.187289 7.287649 5.979339 4.501595 2.471783 8.117610 4.345086 8.465688 0.000000 8.635953 5.428138 3.960664 6.236311 3.457023 5.892689 4.665875 6.328400 3.441405 7.644942 2.170336 7.697896 8.291411 2.189122 1.095491 6.816482 4.799036 6.157799 4.332564 8.353756 2.507551 9.388899 2.518931 0.000000 0.989205 4.440667 5.752581 4.710006 6.951519 6.136485 7.088428 3.234344 6.154629 3.920224 8.220344 1.988361 2.535023 7.543731 8.482589 6.598725 8.142694 3.531097 5.561006 4.649986 9.126790 2.373289 8.032673 9.545394 0.000000 C14H10O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,11,9,7,6,10,13,8,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s1s8;s10s12;s9;s11s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2498757 0.4351472 0.3227730 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= 6105 NPrTT= 31720 LenC2= 5681 LenP2D= 19746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.69D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -613.721501407333 -613.794214393793 -0.072712986460 -613.904191356155 -0.109976962363 -613.912262808488 -0.008071452333 -613.918467898220 -0.006205089732 -613.919147531182 -0.000679632962 -613.919176180428 -0.000028649246 -613.919183639326 -0.000007458897 -613.919152403904 0.000031235422 -613.919152180448 0.000000223456 -613.919152561517 -0.000000381069 -613.919152579688 -0.000000018170 -613.919152592714 -0.000000013026 -613.919152592901 -0.000000000187 -613.919152592900 0.000000000000 -613.919152592906 -0.000000000005 -613.919152593 16 6.107717042461e+02 -3.162182253131e+03 1.070320688756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147905. 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= 14535 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= 7.78D-15 1.28D-09 XBig12= 8.51D+02 1.57D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 1.12D+02 1.69D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 9.18D-01 1.30D-01. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 4.31D-04 2.18D-03. 60 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 5.98D-08 2.61D-05. 13 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 5.59D-12 3.59D-07. 2 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 1.92D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.991 -7.633 171.473 0.000 0.001 58.728 552.508 -9.947 391.459 -0.001 0.004 87.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1224.300S 2017-06-20T16:25:12.000+02:00 -18.79623 -9.97204 -9.92251 -9.91765 -9.91589 -9.91579 -9.91546 -9.91395 -9.90629 -9.90608 -9.90596 -9.90496 -9.90494 -9.90368 -9.90329 -0.97376 -0.80202 -0.77158 -0.73277 -0.70635 -0.68488 -0.66002 -0.64913 -0.57997 -0.56803 -0.55398 -0.53407 -0.50262 -0.48104 -0.45408 -0.44825 -0.43072 -0.40077 -0.39396 -0.38495 -0.38154 -0.37288 -0.36753 -0.36073 -0.34229 -0.33760 -0.32596 -0.30821 -0.30498 -0.29514 -0.28670 -0.26832 -0.25645 -0.22313 -0.20587 -0.18338 -0.06733 -0.06488 -0.02576 -0.00638 0.02893 0.03532 0.08724 0.08732 0.09983 0.11071 0.12715 0.12754 0.13637 0.13923 0.15226 0.15294 0.15761 0.18723 0.19568 0.21076 0.21847 0.22445 0.22633 0.23706 0.25038 0.25891 0.27223 0.27770 0.28123 0.29020 0.29696 0.31757 0.32284 0.32709 0.33119 0.33733 0.34740 0.35153 0.36314 0.36948 0.36962 0.37454 0.37565 0.37973 0.38397 0.39087 0.39528 0.40582 0.41889 0.41944 0.42532 0.43204 0.43808 0.44736 0.46642 0.47435 0.48402 0.49301 0.49799 0.53092 0.53297 0.56945 0.57755 0.59326 0.59759 0.60911 0.61137 0.64650 0.66171 0.67955 0.69886 0.70122 0.70395 0.70431 0.77818 0.79502 0.80786 0.82349 0.87661 0.88886 0.92715 0.94215 0.95125 0.95821 0.98414 0.99423 1.00847 1.01903 1.02444 1.06878 1.08185 1.12566 1.15534 1.18302 1.19830 1.21576 1.23629 1.28183 1.28584 1.38720 1.41904 1.44061 1.49294 1.72029 22.23894 22.45078 22.49024 22.55533 22.58086 22.58925 22.64268 22.68621 22.68944 22.71072 22.75614 22.77176 22.77816 22.80525 41.51512 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 O C C C C C C C C C C C C C C H H H H H H H H H H -0.433375 0.242060 0.196449 0.442818 0.423032 -0.482336 -0.480690 -0.514231 -0.361131 -0.418032 -0.433678 0.284003 -0.415062 -0.260595 -0.246578 0.236612 0.234338 0.248266 0.226154 0.239263 0.238833 0.221808 0.227714 0.228417 0.355942 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 O C C C C C C C C C C C C C C -0.077434 0.242060 0.196449 0.442818 0.423032 -0.245724 -0.246352 -0.265965 -0.134977 -0.178769 -0.194845 0.284003 -0.193254 -0.032881 -0.018161 0.00000 -5.01195933e-01 4.55540343e-01 4.92364971e-06 2.59991009e+02 -7.63349600e+00 1.71473112e+02 -3.24360791e-04 1.48683652e-03 5.87281736e+01 -10.9193 -0.0009 0.0004 0.0011 5.5662 12.9169 81.9370 104.0350 179.9314 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.9269 104.0206 179.9312 193.5476 244.1179 304.3474 341.9806 353.6812 390.4053 422.0994 431.7919 450.0443 474.3393 513.7659 523.9965 566.0757 616.4987 622.9069 685.3369 707.9231 721.7988 755.9677 763.0820 788.8016 806.0209 844.2489 867.7959 883.0764 889.0717 889.8014 939.9226 958.2058 980.7064 991.5936 1013.9183 1038.3119 1093.6776 1144.5446 1154.6319 1164.3441 1177.5272 1212.0004 1230.0463 1239.3231 1252.3000 1278.9466 1310.3931 1394.1095 1403.5938 1411.4098 1444.0633 1448.4258 1453.5248 1513.5683 1528.9216 1578.9315 1611.7389 1626.5655 1639.9406 3113.9521 3116.2337 3120.0279 3132.4737 3140.0784 3142.6859 3148.4515 3163.7742 3175.6394 3583.7565 4.6005 4.2402 4.3157 5.6189 4.1322 4.5204 1.1031 5.3928 6.6830 3.0641 3.0793 5.8771 4.1472 2.9197 6.6193 3.1144 3.3409 7.1063 5.9708 5.9610 2.6977 1.3201 6.1606 1.4920 1.8631 1.6555 4.1459 1.5108 2.1059 6.2512 1.3498 1.3897 1.3857 1.3627 3.5105 2.1243 2.2211 1.3895 1.2626 1.2534 1.0946 1.8708 1.8523 2.7081 1.5287 1.6591 2.2894 5.4712 3.5448 2.1796 3.8038 2.9117 2.8048 3.5303 4.1504 7.7096 5.9332 6.6763 6.5054 1.0873 1.0862 1.0864 1.0883 1.0978 1.0974 1.0940 1.1000 1.0903 1.0661 0.0182 0.0270 0.0823 0.1240 0.1451 0.2467 0.0760 0.3975 0.6001 0.3217 0.3383 0.7013 0.5498 0.4541 1.0708 0.5880 0.7481 1.6246 1.6523 1.7601 0.8281 0.4445 2.1136 0.5469 0.7131 0.6952 1.8395 0.6942 0.9808 2.9161 0.7026 0.7518 0.7853 0.7895 2.1263 1.3494 1.5653 1.0724 0.9917 1.0012 0.8942 1.6191 1.6512 2.4506 1.4125 1.5990 2.3162 6.2651 4.1145 2.5582 4.6735 3.5990 3.4913 4.7651 5.7162 11.3242 9.0809 10.4071 10.3082 6.2117 6.2145 6.2312 6.2916 6.3778 6.3861 6.3897 6.4873 6.4784 8.0672 0.0160 4.1494 2.4303 2.4088 0.0283 3.3488 141.4642 5.5441 0.1551 1.4035 5.6252 1.5909 9.9574 7.8979 0.1668 8.1506 14.8634 8.7597 5.5074 0.3556 1.7785 62.5486 11.0103 0.0051 0.0736 105.9871 2.5280 3.9666 18.5048 36.5699 2.8109 6.8500 0.0084 0.0945 12.3568 6.4298 7.3685 182.2371 62.8130 35.8477 2.7850 3.4850 1.4406 15.8843 7.9113 23.1350 25.5484 6.9605 6.4863 1.6365 4.7797 8.6072 28.8055 45.0028 29.2663 10.1850 20.3178 2.3315 84.9925 11.8420 1.7934 3.2058 5.0135 15.7045 41.2441 29.3992 30.1859 8.1711 56.8597 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.00 -0.17 0.00 0.00 0.22 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 -0.17 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 0.00 0.13 0.00 0.00 -0.44 0.00 0.00 -0.23 0.00 0.00 0.38 0.00 0.00 -0.10 0.00 0.00 -0.31 0.00 0.00 0.18 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.16 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 0.19 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.24 0.00 0.00 -0.11 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