Gaussian 09 GINC-KIMIK2024 CBGUSER 000016009 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08259999999996 0 1 AuxInfo=1/0/N:7,8,9,12,11,13,10,6,4,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:25OOO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s6;s2s3;s10;s11;s4s5s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3993.inp" -scrdir="/scratch/" chk=000016009.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016009 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 2 6 10 10 13 25 13 7 8 9 14 15 16 17 18 19 20 21 22 11 12 23 13 24 1.4584 1.4206 1.3623 1.2208 1.3558 0.981 1.2217 1.528 1.5272 1.5279 1.096 1.0955 1.0956 1.0961 1.096 1.0949 1.0956 1.0955 1.0962 1.4798 1.3382 1.0849 1.4788 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 13 1 1 1 7 7 8 6 6 6 14 14 15 6 6 6 17 17 18 6 6 6 20 20 21 2 2 3 10 10 12 11 11 13 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 10 25 7 8 9 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 11 11 12 23 23 13 24 24 5 12 12 105.3596 106.6237 111.9439 108.5613 107.5312 108.5626 110.5995 110.8936 110.5859 110.8093 111.0969 112.5211 108.2871 106.6292 107.2737 110.8214 110.8161 111.7426 106.378 108.4433 108.4485 112.4965 111.1196 110.7969 107.3144 106.6011 108.2888 127.1114 107.483 125.4055 119.391 118.16 122.4489 119.2342 122.7812 117.9846 123.6968 111.1268 125.1764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 2 1 1 25 25 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 3 3 10 10 23 23 11 11 24 24 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 2 6 6 6 10 10 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 7 8 9 3 11 5 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 4 5 4 5 -179.993 59.9989 179.6878 -60.6388 0.0842 -179.9927 -0.0091 -179.9943 52.8827 173.3081 -66.3927 -64.8708 55.5546 175.8539 172.0672 -67.5074 52.7918 58.9152 -58.9455 179.9834 177.298 59.4374 -61.6338 -59.4615 -177.3222 61.6066 66.1286 -173.5207 -53.0862 -53.0552 67.2955 -172.2699 -176.1251 -55.7744 64.6601 -179.8356 0.1125 0.0891 -179.9627 179.9374 -0.0295 -0.0084 -179.9753 -179.9953 0.0198 -0.0268 179.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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= 5253 NPrTT= 26874 LenC2= 4644 LenP2D= 15558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.93D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00396 0.00406 0.00523 0.01033 0.01047 0.01420 0.01424 0.01987 0.02006 0.02189 0.02276 0.02904 0.03624 0.05532 0.05558 0.05590 0.05595 0.05651 0.05686 0.05803 0.06332 0.07514 0.14203 0.15681 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16059 0.16152 0.16169 0.16458 0.17469 0.20994 0.21932 0.22314 0.23647 0.25032 0.25103 0.25240 0.26096 0.27129 0.29614 0.31549 0.32507 0.33894 0.34109 0.34123 0.34141 0.34177 0.34181 0.34183 0.34260 0.34499 0.34713 0.34820 0.35440 0.35612 0.42525 0.51041 0.51639 0.53315 0.57796 0.92886 0.95215 RFO step: Lambda=-8.08344640D-07. 1 2 0.00096804 0.00000058 0.00000056 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.89488 2.85353 2.67668 2.35057 2.64899 1.88123 2.37064 2.90911 2.92143 2.90908 2.08542 2.08810 2.08403 2.08460 2.08458 2.08711 2.08404 2.08810 2.08543 2.81364 2.57285 2.07052 2.80140 2.06851 1.85962 1.91364 1.90838 1.92038 1.72910 1.92031 1.95503 1.96954 1.95501 1.92957 1.91934 1.93576 1.89436 1.89395 1.88982 1.93696 1.93711 1.89990 1.89751 1.89569 1.89579 1.93564 1.91934 1.92970 1.88980 1.89397 1.89435 2.19792 1.85527 2.23000 2.10287 2.07408 2.10624 2.10627 2.11593 2.06099 2.13839 1.92827 2.21653 3.14007 1.08972 3.14103 -1.09090 0.00001 3.14097 -0.00020 -3.14137 0.95569 3.04727 -1.14606 -0.94971 1.14187 -3.05146 3.10778 -1.08382 1.00604 1.05433 -1.05778 3.13976 3.07924 0.96714 -1.11851 -0.97050 -3.08260 1.11493 1.14389 -3.04953 -0.95787 -1.00824 1.08153 -3.11001 3.04924 -1.14418 0.94747 -3.14142 0.00013 -0.00048 3.14107 3.14155 -0.00002 0.00000 -3.14157 3.14138 0.00024 -0.00023 -3.14137 -0.00044 0.00014 -0.00004 0.00026 -0.00007 0.00005 0.00018 0.00010 -0.00019 0.00010 0.00004 0.00002 0.00001 0.00004 0.00004 0.00003 0.00001 0.00002 0.00004 0.00006 0.00003 0.00003 0.00014 0.00003 -0.00006 0.00007 0.00007 0.00004 -0.00006 0.00004 0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00010 0.00006 -0.00004 0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00006 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00039 -0.00047 -0.00014 0.00018 -0.00016 0.00001 0.00014 0.00018 0.00008 0.00018 0.00014 0.00003 0.00013 0.00008 0.00008 0.00002 0.00013 0.00003 0.00014 0.00031 0.00005 0.00008 0.00030 0.00009 0.00010 0.00045 0.00021 0.00009 0.00023 0.00007 0.00003 -0.00038 0.00004 -0.00010 -0.00011 0.00004 0.00005 0.00005 0.00008 0.00019 0.00019 -0.00009 -0.00027 -0.00002 -0.00001 0.00003 -0.00010 -0.00010 0.00008 0.00005 0.00006 0.00009 -0.00009 0.00000 -0.00006 0.00006 0.00000 -0.00003 0.00002 0.00001 0.00029 -0.00017 -0.00012 -0.00003 -0.00018 0.00000 0.00019 -0.00021 0.00023 0.00009 -0.00010 -0.00115 -0.00122 -0.00117 -0.00149 -0.00156 -0.00151 -0.00126 -0.00133 -0.00129 -0.00004 0.00005 0.00000 0.00020 0.00029 0.00024 -0.00025 -0.00016 -0.00021 0.00115 0.00120 0.00114 0.00125 0.00130 0.00124 0.00148 0.00153 0.00147 -0.00020 -0.00020 0.00024 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00010 -0.00011 0.00010 -0.00010 -0.00121 0.00071 -0.00006 0.00004 -0.00012 0.00004 -0.00005 0.00014 -0.00086 0.00016 0.00000 0.00003 -0.00008 0.00002 0.00003 0.00006 -0.00008 0.00003 0.00000 -0.00004 -0.00004 -0.00001 0.00021 -0.00001 -0.00014 0.00000 0.00041 0.00024 -0.00040 0.00027 -0.00011 0.00007 -0.00010 0.00016 0.00006 -0.00024 -0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00007 0.00005 0.00005 -0.00024 0.00009 0.00015 0.00004 0.00001 -0.00004 0.00008 -0.00029 0.00020 -0.00015 -0.00003 0.00018 -0.00010 0.00020 -0.00010 0.00010 -0.00007 -0.00003 -0.00001 0.00018 -0.00005 -0.00027 0.00006 -0.00004 0.00029 -0.00030 -0.00059 -0.00051 -0.00057 -0.00019 -0.00011 -0.00017 -0.00002 0.00007 0.00001 -0.00003 0.00009 0.00003 0.00000 0.00011 0.00005 -0.00008 0.00003 -0.00003 0.00059 0.00054 0.00064 0.00003 -0.00002 0.00007 0.00020 0.00015 0.00025 0.00005 0.00006 -0.00005 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00030 -0.00032 0.00031 -0.00031 -0.00161 0.00024 -0.00020 0.00022 -0.00027 0.00005 0.00009 0.00032 -0.00078 0.00034 0.00014 0.00006 0.00005 0.00011 0.00011 0.00009 0.00005 0.00006 0.00014 0.00027 0.00001 0.00007 0.00051 0.00008 -0.00004 0.00044 0.00062 0.00034 -0.00017 0.00033 -0.00008 -0.00030 -0.00006 0.00006 -0.00005 -0.00020 0.00001 0.00007 0.00012 0.00017 0.00017 -0.00007 -0.00034 0.00003 0.00004 -0.00021 -0.00001 0.00005 0.00011 0.00006 0.00001 0.00018 -0.00038 0.00020 -0.00020 0.00003 0.00017 -0.00013 0.00022 -0.00009 0.00038 -0.00024 -0.00014 -0.00004 0.00000 -0.00005 -0.00008 -0.00015 0.00019 0.00038 -0.00040 -0.00174 -0.00173 -0.00174 -0.00168 -0.00167 -0.00168 -0.00128 -0.00127 -0.00128 -0.00007 0.00013 0.00003 0.00020 0.00040 0.00030 -0.00033 -0.00013 -0.00023 0.00174 0.00174 0.00178 0.00127 0.00127 0.00131 0.00168 0.00168 0.00172 -0.00015 -0.00014 0.00019 0.00021 0.00002 0.00001 0.00001 0.00000 0.00040 -0.00043 0.00041 -0.00041 2.89327 2.85378 2.67648 2.35079 2.64872 1.88128 2.37073 2.90943 2.92065 2.90942 2.08556 2.08816 2.08408 2.08471 2.08469 2.08719 2.08409 2.08816 2.08557 2.81392 2.57286 2.07059 2.80191 2.06858 1.85959 1.91408 1.90900 1.92072 1.72893 1.92064 1.95496 1.96923 1.95494 1.92963 1.91928 1.93556 1.89437 1.89403 1.88994 1.93713 1.93728 1.89983 1.89718 1.89572 1.89583 1.93543 1.91933 1.92974 1.88991 1.89403 1.89436 2.19809 1.85489 2.23020 2.10266 2.07411 2.10641 2.10614 2.11615 2.06089 2.13877 1.92803 2.21639 3.14004 1.08972 3.14098 -1.09098 -0.00014 3.14116 0.00018 3.14142 0.95394 3.04554 -1.14780 -0.95139 1.14020 -3.05314 3.10650 -1.08509 1.00476 1.05426 -1.05764 3.13979 3.07944 0.96754 -1.11821 -0.97083 -3.08273 1.11470 1.14564 -3.04779 -0.95610 -1.00697 1.08280 -3.10870 3.05093 -1.14250 0.94919 -3.14157 -0.00001 -0.00028 3.14128 3.14157 -0.00002 0.00001 -3.14158 -3.14141 -0.00019 0.00018 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000065 0.003569 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.128416e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 2 6 10 10 13 25 13 7 8 9 14 15 16 17 18 19 20 21 22 11 12 23 13 24 1.5319 1.51 1.4164 1.2439 1.4018 0.9955 1.2545 1.5394 1.546 1.5394 1.1036 1.105 1.1028 1.1031 1.1031 1.1044 1.1028 1.105 1.1036 1.4889 1.3615 1.0957 1.4824 1.0946 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 1 13 1 1 1 7 7 8 6 6 6 14 14 15 6 6 6 17 17 18 6 6 6 20 20 21 2 2 3 10 10 12 11 11 13 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 10 25 7 8 9 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 11 11 12 23 23 13 24 24 5 12 12 106.5487 109.6436 109.342 110.0298 99.0702 110.0258 112.0151 112.8462 112.0137 110.5565 109.9699 110.9106 108.5389 108.5155 108.2785 110.9798 110.9884 108.8563 108.7196 108.6148 108.6207 110.904 109.9702 110.5634 108.2775 108.5164 108.5384 125.9314 106.2991 127.7695 120.4853 118.8361 120.6786 120.6802 121.2339 118.0858 122.5206 110.4817 126.9977 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 2 2 2 1 1 25 25 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 3 3 10 10 23 23 11 11 24 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 2 6 6 6 10 10 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 10 7 8 9 3 11 5 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 4 5 4 179.913 62.4365 179.9679 -62.5038 0.0007 179.9643 -0.0117 180.0127 54.7568 174.5957 -65.6643 -54.4145 65.4244 -174.8355 178.0627 -62.0984 57.6417 60.4085 -60.6061 179.895 176.4277 55.4131 -64.0859 -55.6056 -176.6202 63.8808 65.5403 -174.725 -54.8821 -57.7679 61.9669 -178.1903 174.7086 -65.5566 54.2862 -179.99 0.0076 -0.0272 179.9703 179.9976 -0.0014 0.0 -179.999 -180.0121 0.0137 -0.0131 -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 0 176.08259999999996 AuxInfo=1/0/N:7,8,9,12,11,13,10,6,4,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:25OOO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s6;s2s3;s10;s11;s4s5s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458375 0.000000 2.551599 2.313724 0.000000 7.029241 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-0.00172 0.00414 0.01050 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13269 0.85884 0.98417 0.94180 0.83899 1.05945 1.41824 0.13977 0.28518 0.47894 1.13264 0.85883 0.98298 0.91966 0.90639 1.13391 1.30090 0.15790 0.31189 0.46080 1.13251 0.85916 0.98011 0.83519 1.31719 1.06070 1.01254 0.44301 0.19284 0.36005 1.13229 0.85942 0.95300 0.86975 1.00267 1.21176 1.26149 0.18746 0.41357 0.50948 1.13248 0.85921 0.97525 0.83513 1.31033 1.06899 1.02151 0.45575 0.19723 0.36781 1.17442 0.81398 0.75908 0.39079 0.78549 0.83309 0.91692 -0.04374 0.00363 0.02288 1.17420 0.81429 0.72709 0.68227 0.93610 0.91498 0.88400 0.22352 0.20524 0.15449 1.17419 0.81426 0.72648 0.70129 0.87193 0.91783 0.94472 0.15445 0.18577 0.23184 1.17420 0.81429 0.72709 0.68204 0.93608 0.91544 0.88348 0.22402 0.20554 0.15363 1.17446 0.81404 0.80881 0.15650 0.86743 0.87799 0.76956 0.06912 0.04665 0.15484 1.17441 0.81403 0.76690 0.52828 0.91463 0.96663 0.73428 0.03666 0.12929 0.21948 1.17440 0.81406 0.76647 0.51525 0.90997 0.96808 0.73780 0.01761 0.13936 0.21147 1.17454 0.81404 0.81115 0.17361 0.87052 0.87445 0.74334 0.10971 0.08399 0.16351 0.51233 0.25425 0.51284 0.27561 0.51286 0.24759 0.51169 0.25138 0.51171 0.25129 0.51010 0.26814 0.51287 0.24770 0.51281 0.27570 0.51227 0.25449 0.50958 0.20599 0.50806 0.19521 0.47728 0.13780 1.1616 1.8363 0.0059 2.1728 -52.1895 -87.2930 -75.6579 5.6923 -0.0055 0.0051 19.5240 -15.5795 -3.9445 5.6923 -0.0055 0.0051 -92.4158 -5.1149 0.0046 9.1667 -4.7730 0.1628 -11.3534 -4.9476 -0.0053 -0.0203 -3343.9586 -534.0091 -244.1029 -32.9214 -0.4387 12.3824 0.0072 0.0473 0.0153 -905.0802 -776.4360 -123.4022 0.2888 -0.0437 -18.1346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:7,8,9,12,11,13,10,6,4,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:25OOO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s6;s2s3;s10;s11;s4s5s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531903 0.000000 2.696745 2.370925 0.000000 7.241829 5.958657 5.136853 0.000000 6.552634 5.057597 5.244280 2.330133 0.000000 1.510025 2.438164 4.184165 8.396749 7.374419 0.000000 2.498482 2.898529 4.845794 8.560090 7.332763 1.539434 0.000000 2.325116 3.710370 4.866592 9.564879 8.758945 1.545953 2.558133 0.000000 2.498408 2.899207 4.843987 8.559924 7.334089 1.539418 2.565128 2.558098 0.000000 2.410787 1.416439 1.243868 4.839671 4.424012 3.698822 4.187176 4.735649 4.186396 0.000000 3.710325 2.325282 2.456165 3.645132 2.936932 4.760570 4.992992 5.999977 4.993290 1.488916 0.000000 4.872229 3.613410 2.947609 2.369999 2.451457 6.046594 6.297710 7.194896 6.297490 2.475349 1.361493 0.000000 6.175575 4.787568 4.428207 1.401786 1.254488 7.210956 7.316217 8.471931 7.316690 3.846960 2.472040 1.482439 0.000000 2.713355 3.251640 4.787228 8.648597 7.611102 2.186489 1.103557 2.771363 3.519097 4.309611 5.204247 6.410826 7.487872 0.000000 3.456770 3.914445 5.923430 9.557848 8.195195 2.180074 1.104975 2.850651 2.834602 5.251732 5.998132 7.323974 8.277204 1.792826 0.000000 2.805908 2.580265 4.741610 7.836569 6.431440 2.190423 1.102823 3.517007 2.813199 3.857230 4.358046 5.671982 6.539744 1.790816 1.789295 0.000000 2.552529 3.984285 4.797230 9.628714 8.979211 2.197279 3.517415 1.103123 2.788723 4.832989 6.164276 7.280075 8.606031 3.778512 3.863059 4.360395 0.000000 2.554454 3.985362 4.801133 9.630803 8.979817 2.197379 2.787430 1.103111 3.517529 4.835516 6.165815 7.282180 8.607488 2.543980 3.185986 3.785378 1.792988 0.000000 3.319125 4.569288 5.936734 10.504966 9.545457 2.171048 2.824129 1.104449 2.822393 5.713612 6.892262 8.139519 9.356713 3.140654 2.670157 3.844183 1.792900 1.792956 0.000000 2.804698 2.579752 4.738003 7.834968 6.431999 2.190327 2.814061 3.516846 1.102827 3.854781 4.357004 5.670243 6.538999 3.818086 3.185437 2.612069 3.785568 4.360433 3.843302 0.000000 3.456807 3.914293 5.921845 9.556755 8.195071 2.180064 2.833549 2.851712 1.104976 5.250614 5.997484 7.322960 8.276561 3.843419 2.655233 3.182360 3.189818 3.863134 2.669485 1.789288 0.000000 2.714340 3.254455 4.785925 8.650576 7.615451 2.186568 3.519194 2.770461 1.103563 4.310304 5.206876 6.412658 7.490891 4.353209 3.843714 3.818124 2.544469 3.778819 3.136537 1.790834 1.792825 0.000000 3.974390 2.447745 3.391100 4.057456 2.659209 4.715378 4.759913 6.116787 4.761475 2.234056 1.095673 2.139255 2.697524 5.120088 5.660383 3.946906 6.389350 6.389763 6.886424 3.947799 5.660486 5.124638 0.000000 5.072741 4.057679 2.683638 2.512413 3.383621 6.405609 6.780242 7.377186 6.779168 2.706788 2.144147 1.094606 2.218939 6.782911 7.850534 6.292966 7.365346 7.368353 8.391711 6.290125 7.849024 6.783243 3.117477 0.000000 8.086978 6.739379 6.091231 0.995502 2.408835 9.170546 9.262185 10.399695 9.262336 5.708705 4.414732 3.237787 1.969877 9.384742 10.222474 8.469374 10.493313 10.495076 11.306919 8.468241 10.221545 9.387260 4.645676 3.498951 0.000000 2.0468483 0.2644025 0.2473678 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5253 NPrTT= 26874 LenC2= 4608 LenP2D= 15322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.99D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -686.867842561659 -686.607701495481 0.260141066177 -687.075076312281 -0.467374816800 -687.141185352377 -0.066109040096 -687.229297876376 -0.088112523999 -687.245386550409 -0.016088674033 -687.248876563554 -0.003490013145 -687.249156885241 -0.000280321687 -687.249194756112 -0.000037870871 -687.249199019856 -0.000004263745 -687.249087034424 0.000111985433 -687.249086840394 0.000000194030 -687.249087219395 -0.000000379001 -687.249087261543 -0.000000042148 -687.249087288597 -0.000000027054 -687.249087292312 -0.000000003715 -687.249087292449 -0.000000000137 -687.249087292477 -0.000000000028 -687.249087292472 0.000000000005 -687.249087292 19 6.851649194538e+02 -3.201346603624e+03 1.033673984164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57001870e-01 7.22440140e-01 2.33776945e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010024682 -0.048237500 0.000121543 -0.003383736 0.023204626 -0.000179960 0.005258534 -0.039559469 -0.000018080 -0.017568474 -0.026741258 0.000072367 -0.003921373 0.052362076 -0.000056845 0.024511902 0.041480827 -0.000052512 0.003044061 0.007553856 0.009793149 -0.004854794 -0.016668893 0.000046770 0.002978817 0.007298594 -0.009945457 -0.035272691 0.014582899 0.000043810 0.017862120 0.004381114 -0.000006562 -0.018709099 -0.002807462 0.000048485 0.021661377 -0.026699490 -0.000050663 0.001682149 -0.004646804 0.004376381 0.005369722 0.002602864 0.000239562 -0.003879603 0.002394725 -0.002626575 0.000775167 -0.002237397 -0.005942317 0.000733388 -0.002201637 0.005998770 0.000660492 0.005653447 -0.000028792 -0.003935450 0.002465276 0.002595510 0.005301154 0.002640721 -0.000197335 0.001766681 -0.004597822 -0.004221409 -0.002458580 0.007427636 -0.000014538 0.001516097 -0.006738420 0.000000490 -0.009162542 0.007087489 0.000004206 0.052362076 0.014237189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.268355883635 -687.268415551158 -0.000059667523 -687.268414716171 0.000000834988 -687.268415982015 -0.000001265844 -687.268416054850 -0.000000072836 -687.268416089082 -0.000000034232 -687.268416091240 -0.000000002159 -687.268416091385 -0.000000000145 -687.268416091407 -0.000000000022 -687.268416091422 -0.000000000015 -687.268416091 10 6.841655913616e+02 -3.157809872969e+03 1.012662539946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.856967 -18.832658 -18.824404 -18.779654 -18.774290 -10.053693 -10.043439 -9.979411 -9.954823 -9.950992 -9.901811 -9.895716 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0.00130 0.00005 0.00001 0.00006 -0.00027 0.00947 0.00078 0.00473 0.00201 -0.01461 0.00505 -0.04045 -0.01845 0.00001 -0.07423 0.05663 -0.00750 -0.03309 0.01884 -0.04972 0.00564 0.00006 0.00003 -0.04626 -0.00033 -0.02161 0.05013 0.03228 0.00119 0.03558 0.07242 -0.00001 0.00002 -0.00933 -0.00002 -0.00096 -0.00001 -0.00001 -0.02190 -0.00334 -0.00001 0.00001 0.02959 0.00011 0.00191 1.33578 -0.05234 -0.12341 0.20233 0.04183 0.00095 -0.10133 0.13681 0.44463 -0.56087 0.00094 -0.05168 0.00055 -0.07545 -0.59760 -0.14664 0.04252 -0.00091 -0.01331 0.00044 -0.17827 -0.00011 0.17438 -0.00393 -0.00040 0.00034 0.54353 -0.02018 -0.10624 0.00076 -0.15107 0.00103 -0.14754 0.00429 0.00159 0.30378 0.45503 -0.52156 0.00323 -0.01307 0.35710 -0.28912 -0.04248 0.00043 -0.23396 -0.15569 0.13276 0.09118 0.35150 0.00026 -0.08009 -0.00044 0.24770 -0.57076 -0.70112 -0.56409 -0.00182 0.00021 -0.35977 -0.81449 0.00418 0.04029 -1.23792 0.06235 -0.89472 0.00299 0.57075 -0.55996 -0.35667 0.42153 0.08110 -0.00117 -0.04685 0.00078 0.00016 -0.10274 0.04315 -0.17068 0.00305 0.21975 -0.32525 0.41040 0.20329 -0.02729 -0.04781 0.34979 -0.08171 -0.02327 0.04798 -0.01062 -0.04378 0.00004 -0.00471 0.00444 0.04722 -0.00656 -0.00497 -0.00404 0.00545 0.00838 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13287 0.85871 0.99632 0.95125 0.79212 1.04122 1.40921 0.16934 0.31492 0.48696 1.13274 0.85881 0.98669 0.93116 0.88237 1.12001 1.28816 0.18619 0.34315 0.47242 1.13257 0.85911 0.98343 0.84683 1.30665 1.04675 1.01316 0.44678 0.20124 0.36564 1.13238 0.85935 0.95629 0.89185 0.99060 1.18836 1.26037 0.20714 0.41410 0.51645 1.13255 0.85914 0.97915 0.85121 1.30456 1.04671 1.01836 0.46167 0.20901 0.37510 1.17459 0.81394 0.75993 0.43833 0.74126 0.82178 0.90801 -0.00642 -0.00090 0.02916 1.17423 0.81433 0.72661 0.68936 0.93150 0.90987 0.87766 0.21781 0.19550 0.15017 1.17423 0.81426 0.72633 0.70862 0.87030 0.90330 0.94223 0.15824 0.16835 0.23891 1.17423 0.81433 0.72661 0.68936 0.93152 0.91042 0.87709 0.21803 0.19619 0.14928 1.17459 0.81405 0.80935 0.20466 0.84633 0.86251 0.75339 0.06725 0.03885 0.16449 1.17445 0.81406 0.76678 0.53778 0.90392 0.96011 0.72719 0.02629 0.12206 0.22106 1.17444 0.81409 0.76611 0.52036 0.90147 0.96076 0.73455 0.00916 0.13039 0.21604 1.17465 0.81404 0.81139 0.21502 0.85397 0.85758 0.72942 0.11018 0.07277 0.17338 0.50888 0.26013 0.50813 0.28345 0.50881 0.25325 0.50822 0.25210 0.50824 0.25217 0.50642 0.28151 0.50880 0.25320 0.50813 0.28344 0.50889 0.26017 0.50423 0.21676 0.50357 0.20693 0.47230 0.14360 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.152927 -0.201716 -0.202149 -0.416898 -0.237462 0.320325 -0.687039 -0.704770 -0.687065 0.264517 -0.253697 -0.227381 0.187585 0.230987 0.208421 0.237942 0.239679 0.239590 0.212071 0.237997 0.208431 0.230942 0.279018 0.289499 0.384101 0.00000 6.45760235e-01 8.02965204e-01 -2.45474521e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6414 2.0409 -0.0062 2.6191 -52.3615 -87.3070 -75.8124 6.3533 0.0006 0.0322 19.4655 -15.4800 -3.9854 6.3533 0.0006 0.0322 -72.1684 -0.9758 -0.0980 14.0566 -0.7844 -0.0939 -7.0950 -4.1089 -0.0683 -0.0310 -3597.9699 -579.2540 -248.3848 -47.4084 -0.6288 -4.9407 0.4108 -1.2521 0.2574 -957.9985 -817.2322 -131.1533 0.2764 -0.6699 -25.1514 0 -687.2684161 5.588E-9 9.559E-5 14.4720872,-11.5090192,-2.963068,4.7235322,0.000479,0.02396 C01 [X(C8H12O5)] 0.6457602 0.8029652 -0.0024547 @ -0.000390671 0.000048931 -0.000000950 0.000328479 -0.000234034 -0.000014905 0.000026989 -0.000254830 -0.000025145 0.000123079 0.000024478 0.000014866 0.000026016 0.000176620 0.000019405 0.000130460 -0.000044026 0.000001529 0.000012415 0.000103638 0.000075913 -0.000199402 0.000119548 0.000000798 0.000016212 0.000105376 -0.000080258 0.000025316 0.000158406 0.000063396 -0.000004029 0.000127884 -0.000019898 0.000114809 -0.000115412 0.000016164 -0.000194015 -0.000115113 -0.000050617 -0.000001087 -0.000026386 0.000031146 0.000034452 -0.000004389 -0.000003120 -0.000016307 0.000002102 -0.000032076 0.000003804 -0.000035456 -0.000016932 0.000003266 -0.000035597 0.000018170 0.000018171 0.000035538 -0.000000010 -0.000015909 0.000000975 0.000032014 0.000033493 -0.000002989 0.000000728 -0.000001637 -0.000027062 -0.000029644 0.000007535 0.000025435 -0.000000808 -0.000020863 -0.000029943 0.000000155 -0.000060578 -0.000003694 0.000000080 176.08259999999996 AuxInfo=1/0/N:7,8,9,12,11,13,10,6,4,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:25OOO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s6;s2s3;s10;s11;s4s5s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000016009 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:7,8,9,12,11,13,10,6,4,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:25OOO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s6;s2s3;s10;s11;s4s5s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4468.inp" -scrdir="/scratch/" chk=000016009-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 000016009 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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| 0.000401 0.000096 0.009751 0.002161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.217907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.7133265358 154 360 154 50 50 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 0 176.08259999999996 AuxInfo=1/0/N:7,8,9,12,11,13,10,6,4,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:25OOO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s6;s2s3;s10;s11;s4s5s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531903 0.000000 2.696745 2.370925 0.000000 7.241829 5.958657 5.136854 0.000000 6.552635 5.057597 5.244281 2.330133 0.000000 1.510025 2.438164 4.184165 8.396749 7.374419 0.000000 2.498482 2.898529 4.845794 8.560090 7.332764 1.539434 0.000000 2.325115 3.710369 4.866592 9.564878 8.758945 1.545953 2.558132 0.000000 2.498408 2.899206 4.843987 8.559924 7.334090 1.539418 2.565128 2.558097 0.000000 2.410787 1.416439 1.243868 4.839670 4.424012 3.698822 4.187176 4.735649 4.186397 0.000000 3.710325 2.325282 2.456165 3.645131 2.936932 4.760570 4.992992 5.999977 4.993290 1.488916 0.000000 4.872230 3.613411 2.947609 2.369999 2.451457 6.046594 6.297711 7.194896 6.297490 2.475348 1.361493 0.000000 6.175576 4.787568 4.428208 1.401786 1.254488 7.210956 7.316217 8.471931 7.316691 3.846960 2.472040 1.482440 0.000000 2.713355 3.251640 4.787227 8.648597 7.611102 2.186489 1.103557 2.771362 3.519097 4.309611 5.204248 6.410826 7.487873 0.000000 3.456770 3.914445 5.923430 9.557848 8.195195 2.180074 1.104974 2.850650 2.834601 5.251732 5.998132 7.323975 8.277204 1.792825 0.000000 2.805909 2.580265 4.741610 7.836569 6.431440 2.190423 1.102824 3.517007 2.813199 3.857230 4.358046 5.671982 6.539744 1.790817 1.789295 0.000000 2.552528 3.984285 4.797230 9.628713 8.979211 2.197279 3.517415 1.103123 2.788722 4.832989 6.164276 7.280075 8.606031 3.778512 3.863058 4.360395 0.000000 2.554453 3.985362 4.801132 9.630803 8.979817 2.197378 2.787430 1.103111 3.517528 4.835516 6.165815 7.282179 8.607487 2.543979 3.185986 3.785377 1.792989 0.000000 3.319125 4.569287 5.936734 10.504966 9.545457 2.171047 2.824128 1.104449 2.822393 5.713612 6.892262 8.139519 9.356713 3.140653 2.670157 3.844183 1.792900 1.792957 0.000000 2.804698 2.579751 4.738003 7.834968 6.431999 2.190327 2.814061 3.516845 1.102827 3.854781 4.357004 5.670243 6.538999 3.818086 3.185437 2.612068 3.785567 4.360432 3.843302 0.000000 3.456807 3.914292 5.921844 9.556755 8.195071 2.180064 2.833548 2.851711 1.104975 5.250614 5.997484 7.322960 8.276561 3.843418 2.655233 3.182359 3.189817 3.863134 2.669484 1.789288 0.000000 2.714340 3.254455 4.785925 8.650575 7.615451 2.186569 3.519194 2.770461 1.103564 4.310304 5.206876 6.412658 7.490891 4.353209 3.843714 3.818125 2.544469 3.778819 3.136537 1.790834 1.792826 0.000000 3.974391 2.447745 3.391101 4.057455 2.659209 4.715379 4.759913 6.116787 4.761476 2.234056 1.095674 2.139256 2.697524 5.120088 5.660383 3.946906 6.389350 6.389763 6.886424 3.947798 5.660486 5.124638 0.000000 5.072742 4.057679 2.683639 2.512412 3.383621 6.405610 6.780242 7.377186 6.779168 2.706788 2.144146 1.094605 2.218939 6.782911 7.850534 6.292966 7.365347 7.368353 8.391711 6.290124 7.849024 6.783243 3.117477 0.000000 8.086979 6.739380 6.091231 0.995502 2.408835 9.170547 9.262186 10.399695 9.262337 5.708705 4.414732 3.237788 1.969877 9.384743 10.222475 8.469374 10.493314 10.495076 11.306920 8.468241 10.221545 9.387261 4.645676 3.498951 0.000000 C8H12O5 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 0 176.08259999999996 AuxInfo=1/0/N:7,8,9,12,11,13,10,6,4,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:25OOO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s6;s2s3;s10;s11;s4s5s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0468484 0.2644025 0.2473678 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= 5253 NPrTT= 26874 LenC2= 4608 LenP2D= 15322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.99D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -686.900169711667 -686.497699973568 0.402469738099 -686.985216025170 -0.487516051602 -687.205944445319 -0.220728420149 -687.241218687658 -0.035274242339 -687.264129627742 -0.022910940085 -687.267887221410 -0.003757593667 -687.268369381560 -0.000482160151 -687.268489812976 -0.000120431416 -687.268501143307 -0.000011330330 -687.268412559479 0.000088583828 -687.268410269269 0.000002290211 -687.268413015259 -0.000002745990 -687.268413050620 -0.000000035361 -687.268413101540 -0.000000050920 -687.268413109557 -0.000000008017 -687.268413110990 -0.000000001432 -687.268413111067 -0.000000000077 -687.268413111077 -0.000000000010 -687.268413111076 0.000000000002 -687.268413111 20 6.841656132186e+02 -3.157809930274e+03 1.012662577409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097413. 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= 11935 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= 6.67D-15 1.28D-09 XBig12= 4.29D+02 1.30D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.67D-15 1.28D-09 XBig12= 1.99D+02 2.82D+00. 75 vectors produced by pass 2 Test12= 6.67D-15 1.28D-09 XBig12= 6.05D-01 1.10D-01. 75 vectors produced by pass 3 Test12= 6.67D-15 1.28D-09 XBig12= 3.80D-04 3.23D-03. 47 vectors produced by pass 4 Test12= 6.67D-15 1.28D-09 XBig12= 5.44D-08 3.10D-05. 9 vectors produced by pass 5 Test12= 6.67D-15 1.28D-09 XBig12= 7.62D-12 3.22D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.28D-09 XBig12= 1.46D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.278 -2.583 101.367 -0.012 0.003 67.798 317.183 -11.434 217.878 -0.041 -0.004 97.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT826.800S 2017-04-21T17:58:20.000+02:00 -18.85697 -18.83266 -18.82440 -18.77965 -18.77429 -10.05369 -10.04344 -9.97941 -9.95482 -9.95099 -9.90181 -9.89571 -9.89570 -1.04359 -1.02887 -0.96968 -0.94904 -0.87744 -0.75928 -0.72578 -0.65425 -0.63756 -0.63506 -0.57280 -0.51340 -0.49637 -0.49156 -0.44871 -0.43419 -0.42742 -0.42283 -0.41205 -0.40621 -0.40343 -0.39655 -0.37603 -0.36090 -0.36058 -0.35274 -0.34669 -0.33353 -0.32413 -0.31970 -0.30283 -0.29894 -0.29062 -0.27290 -0.24977 -0.24241 -0.22547 -0.13390 -0.09347 -0.03399 0.02475 0.03035 0.06289 0.07452 0.10264 0.11018 0.11077 0.11169 0.11707 0.12356 0.14758 0.15244 0.15933 0.16446 0.16734 0.17147 0.18059 0.19490 0.19623 0.21546 0.22903 0.23864 0.24455 0.25276 0.26761 0.26870 0.27668 0.28821 0.29925 0.31370 0.31868 0.34173 0.35318 0.35861 0.36125 0.36840 0.37581 0.38011 0.38532 0.38843 0.39839 0.43450 0.44699 0.47251 0.49094 0.50335 0.51929 0.55631 0.57464 0.60426 0.62626 0.67512 0.69957 0.71475 0.72811 0.74179 0.75485 0.75917 0.78752 0.80110 0.81763 0.82779 0.83932 0.86967 0.88649 0.91537 0.93569 0.95084 0.96401 1.01632 1.02624 1.06050 1.06546 1.08706 1.12282 1.12873 1.13853 1.18924 1.24473 1.25317 1.26985 1.29221 1.30974 1.54422 1.58777 1.64693 1.70314 1.75009 22.24509 22.41151 22.45670 22.51321 22.61565 22.61740 22.63198 22.67158 41.43604 41.45975 41.46393 41.51465 41.52889 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.152928 -0.201714 -0.202149 -0.416899 -0.237468 0.320322 -0.687016 -0.704790 -0.687041 0.264513 -0.253710 -0.227389 0.187593 0.230982 0.208414 0.237939 0.239683 0.239595 0.212076 0.237993 0.208424 0.230935 0.279029 0.289504 0.384100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.152928 -0.201714 -0.202149 -0.032800 -0.237468 0.320322 -0.009680 -0.013435 -0.009689 0.264513 0.025319 0.062115 0.187593 0.00000 6.58216709e-01 -7.92799611e-01 1.13157585e-03 2.00278164e+02 -2.58264313e+00 1.01366751e+02 -1.15803632e-02 3.05837507e-03 6.77982266e+01 -16.7955 -8.0934 -0.0009 -0.0008 -0.0006 1.5982 13.4907 29.8836 53.8259 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 7.1608 29.4634 53.7994 55.4821 103.9295 137.9554 139.8994 162.7839 204.5417 207.9302 214.2149 245.4320 253.4375 265.4819 324.7485 349.9722 408.3171 438.4512 464.7418 526.6419 564.2179 573.7933 637.9200 668.5124 715.8766 743.4726 789.3270 852.3344 882.9525 908.8965 913.3516 919.8510 954.0445 956.0967 1003.1810 1024.6825 1027.2595 1042.7850 1069.2830 1179.9493 1221.3130 1255.7704 1261.7821 1281.0110 1328.5839 1375.5656 1377.3160 1399.6187 1442.1874 1462.6807 1465.2909 1469.3097 1469.9888 1496.6421 1636.3329 1653.4316 1658.4353 2993.3920 2995.3068 2999.3779 3089.6322 3093.1404 3101.2770 3102.0121 3107.7081 3108.0638 3156.7208 3170.9703 3524.7524 4.8877 3.5244 7.3392 5.3973 1.4189 4.8743 2.5859 2.7312 3.2163 1.0767 1.2187 4.3112 3.7924 9.7797 2.6624 2.9789 2.8427 2.9846 3.1384 4.5794 1.8101 6.0994 1.8779 6.4906 7.5577 6.1362 3.8772 6.6777 8.9125 2.1163 1.5935 1.5627 1.2043 3.8319 1.0841 1.4193 1.5057 4.0070 2.1990 2.0708 1.3544 3.0392 3.3621 1.4778 2.3342 1.2105 1.2309 1.2056 1.0469 1.0521 1.0477 1.0544 1.0591 1.0550 8.8804 6.3632 12.3011 1.0356 1.0351 1.0358 1.0993 1.0995 1.0989 1.1012 1.0998 1.1005 1.0941 1.0917 1.0642 0.0001 0.0018 0.0125 0.0098 0.0090 0.0547 0.0298 0.0426 0.0793 0.0274 0.0330 0.1530 0.1435 0.4061 0.1654 0.2150 0.2792 0.3380 0.3994 0.7483 0.3395 1.1832 0.4502 1.7090 2.2820 1.9984 1.4232 2.8582 4.0938 1.0301 0.7832 0.7791 0.6459 2.0638 0.6428 0.8780 0.9361 2.5672 1.4813 1.6987 1.1902 2.8238 3.1537 1.4288 2.4275 1.3495 1.3758 1.3915 1.2829 1.3262 1.3253 1.3412 1.3483 1.3923 14.0096 10.2493 19.9338 5.4671 5.4716 5.4900 6.1828 6.1979 6.2273 6.2430 6.2584 6.2635 6.4233 6.4678 7.7895 0.8289 0.8932 1.1625 1.6635 0.7640 1.1773 1.8558 0.8454 1.7655 0.0023 1.9093 0.8680 1.5684 2.1849 2.0012 0.9663 10.0215 3.1901 12.3093 35.7931 67.6861 34.7327 74.3201 8.6042 46.3608 10.5462 8.4268 0.1195 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