Gaussian 09 GINC-KIMIK2124 CBGUSER 000068262 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,1,2/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1;s2;s3s5s6;s5;s6;s4s8s9;s1;s2;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20494.inp" -scrdir="/scratch/" chk=000068262.chk nprocshared=8 mem=31GB #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 000068262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 6 6 8 8 9 9 11 11 11 12 12 12 5 11 6 12 7 10 7 8 7 9 10 13 10 14 15 16 17 18 19 20 1.3791 1.4145 1.3796 1.4143 1.227 1.2261 1.4833 1.3374 1.484 1.3352 1.4767 1.085 1.4761 1.085 1.0956 1.0942 1.0958 1.0956 1.0956 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 7 2 2 7 3 3 5 5 5 10 6 6 10 4 4 8 1 1 1 15 15 16 2 2 2 18 18 19 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 7 8 8 7 9 9 5 6 6 10 13 13 10 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 110.8113 110.7885 118.3986 120.7756 120.8258 118.3201 120.6755 121.0044 121.1788 121.2342 117.587 121.5853 121.2519 117.1627 121.5049 121.3131 117.182 121.2465 121.2609 117.4926 111.3101 108.147 111.4351 107.8741 110.038 107.8893 111.3118 111.4456 108.1443 110.0433 107.8634 107.8839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 12 12 6 6 6 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 5 5 13 13 6 6 14 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 5 5 11 11 11 6 6 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 7 8 15 16 17 7 9 18 19 20 3 6 3 6 10 13 10 13 3 5 3 5 10 14 10 14 4 9 4 9 4 8 4 8 -89.9444 90.0008 -62.9844 178.6855 60.2638 89.977 -89.9968 63.0201 -60.2439 -178.6635 0.0275 -179.998 -179.9177 0.0569 -179.9537 0.106 -0.0099 -179.9502 -0.0653 179.9602 179.9085 -0.0661 -179.9992 -0.0888 0.0277 179.9381 179.911 -0.0298 -0.1464 179.9128 -179.9202 0.0206 0.1659 -179.8933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3695 LenP2D= 13101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.95D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00709 0.01218 0.01433 0.01505 0.01693 0.01983 0.02042 0.02099 0.02291 0.02478 0.04301 0.04520 0.10189 0.10201 0.10911 0.11048 0.12613 0.15604 0.16000 0.16000 0.16000 0.16041 0.16578 0.16728 0.22306 0.23466 0.24941 0.24948 0.24991 0.24994 0.25547 0.29568 0.32821 0.33989 0.34147 0.34170 0.34322 0.34333 0.34443 0.34703 0.35001 0.35401 0.35972 0.38272 0.42442 0.45909 0.46314 0.54234 0.58766 0.59312 0.60357 0.85067 0.91457 RFO step: Lambda=-6.36674653D-07. 1 2 3 0.00189204 0.00000388 0.00000000 0.00000265 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.61424 2.80113 2.61440 2.80123 2.40301 2.42126 2.85212 2.60078 2.85238 2.60082 2.78373 2.06673 2.78370 2.06672 2.08458 2.07969 2.07896 2.08455 2.07891 2.07971 2.15844 2.15954 2.12879 2.04704 2.10515 2.12954 2.04652 2.10497 2.12155 2.12219 2.03902 2.12351 2.10414 2.05553 2.12363 2.10409 2.05547 2.10847 2.10854 2.06591 1.94234 1.80568 1.93614 1.92814 1.91091 1.93904 1.94245 1.93637 1.80550 1.91090 1.92808 1.93896 -0.32767 2.88483 -0.84343 -2.91402 1.28876 0.32635 -2.88543 0.84455 -1.28786 2.91501 -0.05234 3.11998 3.01603 -0.09484 3.11252 -0.03173 0.04083 -3.10343 0.05309 -3.11923 -3.01600 0.09486 -3.11331 0.03117 -0.04086 3.10362 3.13398 0.01717 -0.00502 -3.12183 -3.13396 -0.01714 0.00482 3.12164 0.00013 -0.00002 -0.00007 -0.00012 0.00011 0.00001 0.00010 -0.00001 -0.00010 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00022 -0.00033 0.00012 -0.00008 -0.00004 -0.00027 0.00020 0.00007 0.00018 -0.00017 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00004 -0.00007 -0.00014 -0.00006 0.00006 0.00012 0.00000 -0.00011 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00004 0.00000 0.00037 -0.00049 0.00021 -0.00005 -0.00010 -0.00040 0.00037 0.00007 0.00027 -0.00028 0.00001 0.00001 0.00011 -0.00012 -0.00010 0.00015 -0.00005 -0.00002 -0.00005 0.00006 0.00026 -0.00008 0.00005 0.00002 -0.00013 -0.00011 0.00015 -0.00006 0.00003 -0.00013 0.00007 -0.00005 0.00128 0.00037 0.00134 0.00124 0.00139 -0.00206 -0.00153 -0.00122 -0.00111 -0.00104 -0.00193 -0.00160 -0.00099 -0.00066 0.00124 0.00102 0.00033 0.00012 0.00153 0.00121 0.00097 0.00065 -0.00081 -0.00076 -0.00031 -0.00026 -0.00009 0.00004 0.00011 0.00025 0.00008 -0.00006 0.00003 -0.00010 0.00007 -0.00012 0.00006 -0.00013 0.00017 -0.00004 0.00005 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00018 0.00013 0.00007 -0.00008 0.00000 0.00004 -0.00005 0.00001 0.00005 0.00001 -0.00005 0.00002 -0.00013 0.00011 0.00001 -0.00013 0.00012 0.00001 0.00001 -0.00003 -0.00006 -0.00003 0.00006 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00121 0.00133 -0.00090 -0.00083 -0.00090 -0.00119 -0.00123 0.00083 0.00086 0.00080 -0.00013 -0.00026 -0.00025 -0.00038 0.00001 0.00001 0.00012 0.00013 0.00020 0.00033 0.00023 0.00036 -0.00005 -0.00004 -0.00008 -0.00007 0.00003 0.00017 0.00003 0.00017 -0.00005 -0.00019 -0.00007 -0.00021 0.00016 -0.00016 -0.00001 -0.00026 0.00012 0.00002 0.00017 -0.00003 -0.00008 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00007 0.00001 0.00055 -0.00036 0.00028 -0.00013 -0.00011 -0.00037 0.00032 0.00008 0.00031 -0.00028 -0.00004 0.00003 -0.00002 -0.00002 -0.00009 0.00002 0.00006 0.00000 -0.00004 0.00003 0.00020 -0.00011 0.00011 0.00000 -0.00014 -0.00006 0.00011 -0.00004 0.00002 -0.00015 0.00007 -0.00001 0.00249 0.00170 0.00045 0.00041 0.00049 -0.00325 -0.00276 -0.00039 -0.00026 -0.00024 -0.00206 -0.00186 -0.00124 -0.00104 0.00125 0.00104 0.00045 0.00024 0.00173 0.00154 0.00121 0.00102 -0.00086 -0.00080 -0.00039 -0.00033 -0.00006 0.00021 0.00014 0.00042 0.00002 -0.00025 -0.00004 -0.00031 2.61440 2.80097 2.61439 2.80096 2.40313 2.42127 2.85230 2.60075 2.85230 2.60077 2.78374 2.06674 2.78370 2.06674 2.08459 2.07972 2.07897 2.08458 2.07898 2.07972 2.15899 2.15918 2.12908 2.04691 2.10504 2.12918 2.04683 2.10505 2.12187 2.12191 2.03898 2.12354 2.10413 2.05551 2.12354 2.10411 2.05553 2.10847 2.10850 2.06595 1.94254 1.80558 1.93626 1.92813 1.91078 1.93898 1.94256 1.93633 1.80552 1.91076 1.92815 1.93896 -0.32518 2.88652 -0.84299 -2.91361 1.28925 0.32310 -2.88819 0.84416 -1.28812 2.91477 -0.05440 3.11812 3.01478 -0.09589 3.11377 -0.03069 0.04128 -3.10319 0.05482 -3.11769 -3.01479 0.09587 -3.11417 0.03038 -0.04125 3.10329 3.13392 0.01738 -0.00487 -3.12142 -3.13393 -0.01739 0.00478 3.12133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000072 0.007377 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.778520e-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 1 1 2 2 3 4 5 5 6 6 8 8 9 9 11 11 11 12 12 12 5 11 6 12 7 10 7 8 7 9 10 13 10 14 15 16 17 18 19 20 1.3834 1.4823 1.3835 1.4823 1.2716 1.2813 1.5093 1.3763 1.5094 1.3763 1.4731 1.0937 1.4731 1.0937 1.1031 1.1005 1.1001 1.1031 1.1001 1.1005 -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 = 0.0|-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 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 5 6 1 1 7 2 2 7 3 3 5 5 5 10 6 6 10 4 4 8 1 1 1 15 15 16 2 2 2 18 18 19 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 7 8 8 7 9 9 5 6 6 10 13 13 10 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 123.6696 123.7327 121.9708 117.2867 120.6162 122.0139 117.2567 120.6058 121.556 121.5925 116.8274 121.6681 120.5585 117.7732 121.6749 120.5553 117.7696 120.8063 120.8102 118.368 111.2878 103.458 110.9329 110.474 109.4873 111.099 111.294 110.9456 103.4473 109.4866 110.4708 111.0943 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 11 11 5 5 5 12 12 6 6 6 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 5 5 13 13 6 6 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 5 5 11 11 11 6 6 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 7 8 15 16 17 7 9 18 19 20 3 6 3 6 10 13 10 13 3 5 3 5 10 14 10 14 4 9 4 9 4 8 4 -18.7741 165.2886 -48.3252 -166.9608 73.8405 18.6986 -165.3229 48.3893 -73.7889 167.0179 -2.9987 178.7615 172.8056 -5.4341 178.3345 -1.8181 2.3391 -177.8135 3.042 -178.7189 -172.8042 5.4349 -178.3795 1.786 -2.3412 177.8243 179.564 0.9836 -0.2875 -178.8679 -179.5627 -0.9823 0.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 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0.00396 -1.00753 0.56112 -0.89456 -0.41950 1.50526 0.66183 0.14066 0.26935 -0.14028 -0.22967 0.17320 -0.43457 -0.51547 -0.12089 -0.04090 -0.07254 -0.41161 0.29551 0.24013 -0.24951 0.06581 -0.35221 0.18771 -0.20756 -0.45927 -0.10199 -0.70581 0.05617 -0.80718 -0.83399 -0.28087 -0.06394 0.03951 -0.14818 0.35368 -0.40248 0.45640 0.08043 -0.09453 -0.13520 -0.37414 0.18431 -0.04603 -0.09860 -0.42567 0.56644 0.24175 0.62494 1.04430 -0.61797 -0.50997 0.20152 -0.71348 -0.38247 -0.27768 -0.48696 0.18911 1.33048 -1.46981 -0.44777 -0.43694 -0.34931 0.51145 -0.75601 0.37089 -0.26238 0.14009 -0.23203 -0.20766 -0.07206 -0.06006 0.05548 0.02628 0.08175 -0.08273 0.01999 -0.01867 0.01554 0.02674 -0.01236 0.02733 -0.00891 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13223 0.85949 0.93890 0.89732 1.09852 1.28482 1.08597 0.26550 0.38609 0.29014 1.13223 0.85949 0.93890 0.89754 1.10001 1.28320 1.08598 0.26692 0.38499 0.29019 1.13252 0.85911 0.98207 0.85010 1.37317 1.08379 0.91770 0.40691 0.18746 0.31855 1.13250 0.85914 0.97964 0.84878 1.37002 1.08305 0.92662 0.44526 0.19627 0.33111 1.17442 0.81379 0.77561 0.30746 0.82034 0.93870 0.79340 -0.07870 -0.11871 0.19498 1.17442 0.81379 0.77568 0.30691 0.82083 0.93853 0.79372 -0.07951 -0.11958 0.19459 1.17448 0.81371 0.79284 0.35121 0.94152 0.87603 0.71466 0.15065 0.10266 0.17145 1.17436 0.81390 0.75676 0.57186 0.93833 0.94068 0.75740 0.20649 0.12418 0.21647 1.17436 0.81389 0.75671 0.57108 0.93887 0.94109 0.75817 0.20708 0.12452 0.21593 1.17451 0.81389 0.79583 0.30603 0.93793 0.87540 0.71226 -0.04411 0.05164 0.16769 1.17428 0.81431 0.74768 0.67705 0.96199 0.95815 0.75117 0.20191 0.17538 0.08345 1.17428 0.81431 0.74768 0.67692 0.96221 0.95794 0.75140 0.20193 0.17542 0.08350 0.50949 0.20027 0.50944 0.19985 0.51840 0.26255 0.51597 0.23776 0.51725 0.25030 0.51842 0.26266 0.51733 0.25031 0.51602 0.23774 -0.0077 0.7197 3.6363 3.7069 -60.0491 -84.3146 -67.5662 0.0489 -0.0239 6.9421 10.5942 -13.6713 3.0771 0.0489 -0.0239 6.9421 -0.0697 26.7636 -13.0994 -0.0793 3.6343 27.0000 -0.0050 -1.2220 1.9555 0.0506 -1302.5576 -1207.9282 -185.9318 -0.4126 -0.3036 0.7513 16.6722 0.0228 -17.1609 -353.2427 -264.9229 -193.0260 28.2065 0.0594 -0.0820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,1,2/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1;s2;s3s5s6;s5;s6;s4s8s9;s1;s2;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.049052 0.000000 2.909239 2.911006 0.000000 4.753343 4.753094 5.467718 0.000000 1.383396 3.859902 2.429757 3.646100 0.000000 3.859540 1.383483 2.430307 3.646193 2.571482 0.000000 2.530371 2.531091 1.271618 4.200323 1.509279 1.509415 0.000000 2.356610 4.281243 3.659662 2.396848 1.376275 2.898441 2.507552 0.000000 4.281020 2.356325 3.659976 2.396882 2.898297 1.376295 2.507559 2.530208 0.000000 3.730258 3.730139 4.187181 1.281274 2.488542 2.488628 2.919109 1.473084 1.473070 0.000000 1.482296 5.461066 2.777654 6.115232 2.526797 4.522449 3.032533 3.739038 5.274670 5.004684 0.000000 5.462825 1.482345 2.781363 6.115791 4.524469 2.527660 3.034770 5.276283 3.739402 5.005537 5.473419 0.000000 2.582823 5.373084 4.567573 2.642236 2.149596 3.990927 3.509124 1.093664 3.510114 2.206241 4.041306 6.356616 0.000000 5.372868 2.582223 4.568047 2.642231 3.990777 2.149578 3.509154 3.510087 1.093662 2.206186 6.354932 4.040915 4.396756 0.000000 2.145074 5.201995 2.653431 6.284349 2.798122 4.389376 2.998812 4.024400 5.239190 5.140302 1.103113 5.057269 4.450851 6.274141 0.000000 2.041488 6.543196 3.874344 6.745544 3.339021 5.552413 4.081457 4.359538 6.194321 5.740577 1.100526 6.566246 4.405366 7.283980 1.810329 0.000000 2.138397 5.349045 2.485596 6.568151 2.950365 4.576528 3.081115 4.247024 5.484558 5.398757 1.100140 5.222956 4.668586 6.536337 1.799128 1.814702 0.000000 5.204862 2.145181 2.657318 6.286130 4.392435 2.799732 3.001797 5.241962 4.025766 5.142317 5.058040 1.103095 6.277060 4.451402 4.451154 6.112197 4.943614 0.000000 5.351330 2.138579 2.489947 6.569016 4.579111 2.951183 3.083701 5.486653 4.247473 5.399910 5.223699 1.100113 6.538559 4.668242 4.943761 6.306079 4.763543 1.799084 0.000000 6.544768 2.041392 3.878131 6.745150 5.554037 3.339510 4.083417 6.195314 4.359212 5.740638 6.566372 1.100537 7.285017 4.404119 6.111690 7.656137 6.305561 1.810287 1.814639 0.000000 0.9677406 0.9559879 0.4866877 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3671 LenP2D= 12968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.480948287658 -609.475813887203 0.005134400456 -608.053751466193 1.422062421009 -609.543435961176 -1.489684494983 -609.677756008998 -0.134320047822 -609.690805154094 -0.013049145096 -609.699534912380 -0.008729758286 -609.700050464418 -0.000515552038 -609.700058141609 -0.000007677191 -609.700061948740 -0.000003807131 -609.700064496193 -0.000002547452 -609.700066589250 -0.000002093058 -609.700012102517 0.000054486733 -609.700012187823 -0.000000085306 -609.700012228479 -0.000000040656 -609.700012281917 -0.000000053438 -609.700012314880 -0.000000032963 -609.700012315374 -0.000000000495 -609.700012315404 -0.000000000030 -609.700012315413 -0.000000000009 -609.700012315 20 6.080144345210e+02 -2.813023264481e+03 9.024958365315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 4160749568 MDV= 4117275001 LenX= 4117275001 LenY= 4117256064 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01635841e-03 2.83162495e-01 1.43063643e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002617131 -0.002424910 -0.027841460 -0.002729050 -0.002334216 -0.027930224 0.000041057 0.057641649 -0.005041721 0.000126242 -0.065804469 0.009543056 0.001544071 0.003927011 -0.005716746 -0.001180591 0.006847038 -0.006135422 0.000069382 -0.024978021 0.001881998 -0.000295341 -0.024254956 0.002435721 0.000182029 -0.026512445 0.002689966 -0.000359503 0.050902483 -0.010265315 -0.018821326 0.017898998 0.024508153 0.018819788 0.017962968 0.024523227 -0.005704915 -0.004537865 0.000110686 0.005709074 -0.004454453 0.000110982 -0.000237199 -0.006661267 0.006335607 -0.003719106 0.002415853 -0.002696712 0.005073484 0.004262547 0.004876863 0.000268956 -0.006661732 0.006360065 -0.005166603 0.004290159 0.004939231 0.003762420 0.002475629 -0.002687956 0.065804469 0.016899361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.731102133099 -609.731133397761 -0.000031264662 -609.731131254163 0.000002143598 -609.731133606542 -0.000002352379 -609.731207294840 -0.000073688298 -609.731205960033 0.000001334807 -609.731207497426 -0.000001537393 -609.731207428457 0.000000068969 -609.731207649235 -0.000000220778 -609.731207654789 -0.000000005554 -609.731207655173 -0.000000000384 -609.731207655213 -0.000000000040 -609.731207655204 0.000000000009 -609.731207655 13 6.069983406292e+02 -2.784280683531e+03 8.889955635759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 4160749568 MDV= 4117275001 LenX= 4117275001 LenY= 4117256064 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.819840 -18.819836 -18.799366 -18.761582 -10.034552 -10.004453 -10.004404 -9.997652 -9.962217 -9.962132 -9.927446 -9.927430 -1.008769 -0.993440 -0.976552 -0.947442 -0.785399 -0.727111 -0.672724 -0.644767 -0.643760 -0.569288 -0.546575 -0.492065 -0.479204 -0.462853 -0.446901 -0.439903 -0.423865 -0.414607 -0.394657 -0.391220 -0.383448 -0.369679 -0.362757 -0.354644 -0.333658 -0.323259 -0.308523 -0.306119 -0.239352 -0.235036 -0.217324 -0.211068 -0.163039 -0.049354 -0.038280 0.011853 0.026121 0.069670 0.077463 0.093509 0.115631 0.132396 0.140806 0.150416 0.161870 0.165749 0.167016 0.167287 0.178935 0.199757 0.207733 0.215339 0.220171 0.227629 0.261565 0.269748 0.274390 0.286629 0.295776 0.306369 0.313790 0.321416 0.331354 0.333416 0.357458 0.363920 0.385728 0.388820 0.391561 0.400225 0.409396 0.436845 0.483557 0.489285 0.503090 0.515425 0.529724 0.535397 0.564091 0.637603 0.661592 0.676799 0.720552 0.739658 0.745767 0.769789 0.785911 0.786242 0.821724 0.835009 0.853390 0.859585 0.877438 0.910082 0.969344 0.976414 1.009373 1.018640 1.047148 1.054973 1.064235 1.072433 1.114448 1.116153 1.154960 1.234790 1.312562 1.361210 1.638355 1.653501 1.758478 1.763995 22.209930 22.485976 22.494097 22.504320 22.525338 22.559122 22.654453 22.710890 41.494218 41.512394 41.541387 41.562183 29.116381 29.116574 29.116552 29.117475 15.955446 15.955490 15.956536 15.956672 15.958578 15.958578 15.952041 15.953426 2.466975 2.569935 2.756769 2.610064 1.680948 1.750849 1.716068 1.678721 1.858146 1.616315 1.753675 1.498674 1.877998 1.604233 1.676838 1.274964 1.250522 1.444443 1.280195 1.282830 2.068018 1.360432 1.591195 2.183395 1.494677 1.955946 2.275110 2.092884 2.338804 2.101799 1.871952 2.402047 2.085550 1.674228 2.137913 2.145063 2.123550 1.759451 1.935236 1.136659 1.799053 2.217251 1.596213 1.444528 1.406229 1.546687 1.172101 1.317834 1.770617 1.634932 1.212393 1.583425 1.584982 1.613212 1.309220 2.253569 2.041279 1.404005 1.187169 2.240258 1.452158 2.105196 1.724031 1.478439 1.939650 2.542396 2.257045 1.466402 1.968327 2.331807 1.602109 2.389578 2.134450 1.898112 2.173459 2.447753 2.328899 1.740767 2.963627 2.586519 2.701171 1.718662 2.469697 2.556529 2.573070 2.738704 2.800971 2.452467 2.609436 2.734330 2.687472 2.903279 2.792421 2.881776 2.766633 2.755164 2.798334 2.743530 2.723116 2.591250 2.722421 2.721346 2.959372 2.871438 2.795248 2.732538 2.874986 2.849584 5.175269 5.259196 5.345112 5.426454 57.418388 57.392487 57.391899 57.403699 57.398303 57.389741 57.403328 57.384198 105.845294 105.843767 105.840770 105.839329 6.069983406292D+02 PT1308.400S Thu Jun 1 14:57:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.238981 -0.239457 -0.111384 -0.172392 0.378709 0.380619 -0.089213 -0.500423 -0.501703 0.208932 -0.545361 -0.545592 0.290238 0.290705 0.219045 0.246275 0.232446 0.218923 0.232367 0.246248 0.00000 -10.00445 -10.00440 -9.99765 -9.96222 -9.96213 -9.92745 -9.92743 -1.00877 -0.99344 -0.97655 -0.94744 -0.78540 -0.72711 -0.67272 -0.64477 -0.64376 -0.56929 -0.54658 -0.49207 -0.47920 -0.46285 -0.44690 -0.43990 -0.42386 -0.41461 -0.39466 -0.39122 -0.38345 -0.36968 -0.36276 -0.35464 -0.33366 -0.32326 -0.30852 -0.30612 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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 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 -18.81984 -18.81984 -18.79937 -18.76158 -10.03455 -10.00445 -10.00440 -9.99765 -9.96222 -9.96213 -9.92745 -9.92743 -1.00877 -0.99344 -0.97655 -0.94744 -0.78540 -0.72711 -0.67272 -0.64477 -0.64376 -0.56929 -0.54658 -0.49207 -0.47920 -0.46285 -0.44690 -0.43990 -0.42386 -0.41461 -0.39466 -0.39122 -0.38345 -0.36968 -0.36276 -0.35464 -0.33366 -0.32326 -0.30852 -0.30612 -0.23935 -0.23504 -0.21732 -0.21107 -0.16304 -0.04935 -0.03828 0.01185 0.02612 0.06967 0.07746 0.09351 0.11563 0.13240 0.14081 0.15042 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1.13255 0.85910 0.97619 0.88553 1.36043 1.04711 0.95065 0.42682 0.22081 0.35124 1.13259 0.85908 0.98144 0.87353 1.36390 1.03768 0.93881 0.46485 0.23252 0.33947 1.17449 0.81392 0.77701 0.32694 0.78742 0.91746 0.81716 -0.02548 -0.11395 0.19653 1.17449 0.81392 0.77700 0.32709 0.78795 0.91682 0.81711 -0.02563 -0.11368 0.19639 1.17460 0.81378 0.79226 0.38509 0.92464 0.85103 0.70356 0.13319 0.04067 0.18645 1.17435 0.81401 0.75189 0.57884 0.93575 0.89710 0.79052 0.18063 0.12646 0.22295 1.17435 0.81401 0.75190 0.57884 0.93604 0.89681 0.79051 0.18086 0.12617 0.22293 1.17456 0.81398 0.79159 0.32383 0.92666 0.84885 0.72201 -0.06117 0.04886 0.17876 1.17439 0.81430 0.75346 0.68458 0.97097 0.75085 0.89940 0.19227 0.09183 0.16483 1.17439 0.81430 0.75347 0.68451 0.97144 0.75016 0.89961 0.19236 0.09162 0.16492 0.50430 0.21013 0.50430 0.21010 0.51183 0.25996 0.51322 0.25050 0.51033 0.23551 0.51183 0.25993 0.51036 0.23558 0.51320 0.25045 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.259639 -0.259804 -0.210432 -0.223890 0.328509 0.328538 -0.005275 -0.472493 -0.472410 0.232071 -0.496882 -0.496773 0.285570 0.285594 0.228211 0.236281 0.254162 0.228238 0.254070 0.236355 0.00000 -2.79262068e-03 1.79300096e+00 1.04126839e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0071 4.5574 2.6466 5.2701 -62.2909 -81.0146 -67.5390 0.0583 0.0044 -0.8827 7.9906 -10.7331 2.7425 0.0583 0.0044 -0.8827 -0.1089 101.6041 -29.0110 -0.0559 33.0514 4.5058 -0.0284 21.4127 7.1232 -0.0004 -1283.5306 -1450.8668 -218.8383 -0.5229 0.1110 1.0375 -250.4950 0.3919 -177.1666 -348.0016 -251.0921 -249.9993 -18.3804 0.5371 0.0033 0 -609.7312077 9.783E-9 5.114E-5 5.9408142,-7.9798043,2.0389901,0.0433792,0.0032693,-0.6562553 C01 [X(C8H8O4)] -0.0027926 1.793001 1.0412684 @ -0.000060314 0.000047686 0.000125405 0.000048605 0.000079347 0.000098762 0.000146691 0.000111956 0.000013799 0.000008646 -0.000009495 -0.000005715 0.000028867 -0.000091566 -0.000155838 -0.000011440 -0.000037770 -0.000076300 0.000056230 -0.000062752 0.000067063 -0.000000146 0.000023424 0.000025981 -0.000018220 0.000014724 0.000015786 -0.000021390 0.000011613 -0.000005149 -0.000033333 -0.000025414 -0.000049053 -0.000071106 -0.000096184 -0.000067023 -0.000006533 0.000002609 -0.000013825 0.000010932 0.000006335 -0.000009286 -0.000002689 0.000009394 0.000011018 -0.000010269 -0.000008616 -0.000005399 -0.000007926 0.000008126 0.000025311 -0.000023372 -0.000008879 0.000022859 -0.000028175 0.000022220 -0.000013508 -0.000005057 0.000003243 -0.000004889 160.08319999999998 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,1,2/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1;s2;s3s5s6;s5;s6;s4s8s9;s1;s2;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000068262 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,1,2/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1;s2;s3s5s6;s5;s6;s4s8s9;s1;s2;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19839.inp" -scrdir="/scratch/" chk=000068262-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 000068262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000060 0.066952 0.015502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.257999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.5555768372 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,1,2/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1;s2;s3s5s6;s5;s6;s4s8s9;s1;s2;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.049051 0.000000 2.909238 2.911005 0.000000 4.753343 4.753093 5.467718 0.000000 1.383396 3.859902 2.429758 3.646099 0.000000 3.859540 1.383482 2.430308 3.646193 2.571482 0.000000 2.530370 2.531091 1.271619 4.200322 1.509280 1.509415 0.000000 2.356610 4.281242 3.659662 2.396848 1.376275 2.898441 2.507551 0.000000 4.281020 2.356324 3.659977 2.396882 2.898297 1.376295 2.507559 2.530208 0.000000 3.730258 3.730138 4.187182 1.281274 2.488542 2.488628 2.919108 1.473085 1.473070 0.000000 1.482295 5.461066 2.777654 6.115232 2.526798 4.522450 3.032534 3.739037 5.274670 5.004684 0.000000 5.462824 1.482346 2.781363 6.115791 4.524470 2.527660 3.034770 5.276283 3.739402 5.005537 5.473419 0.000000 2.582823 5.373084 4.567573 2.642236 2.149595 3.990927 3.509124 1.093665 3.510114 2.206242 4.041306 6.356616 0.000000 5.372868 2.582222 4.568047 2.642232 3.990777 2.149577 3.509154 3.510087 1.093662 2.206186 6.354932 4.040915 4.396757 0.000000 2.145073 5.201995 2.653431 6.284349 2.798123 4.389377 2.998813 4.024400 5.239191 5.140302 1.103113 5.057270 4.450851 6.274142 0.000000 2.041488 6.543196 3.874344 6.745543 3.339021 5.552413 4.081457 4.359537 6.194321 5.740577 1.100525 6.566245 4.405365 7.283980 1.810328 0.000000 2.138396 5.349044 2.485595 6.568150 2.950365 4.576528 3.081115 4.247023 5.484559 5.398757 1.100140 5.222955 4.668586 6.536337 1.799127 1.814702 0.000000 5.204862 2.145181 2.657318 6.286130 4.392436 2.799732 3.001797 5.241962 4.025766 5.142317 5.058040 1.103095 6.277060 4.451401 4.451154 6.112197 4.943614 0.000000 5.351329 2.138579 2.489946 6.569016 4.579111 2.951183 3.083701 5.486653 4.247473 5.399910 5.223699 1.100113 6.538559 4.668241 4.943761 6.306079 4.763543 1.799084 0.000000 6.544768 2.041393 3.878132 6.745151 5.554038 3.339510 4.083418 6.195314 4.359212 5.740638 6.566372 1.100537 7.285017 4.404119 6.111690 7.656136 6.305561 1.810287 1.814639 0.000000 C8H8O4 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 0 160.08319999999998 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,1,2/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1;s2;s3s5s6;s5;s6;s4s8s9;s1;s2;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.9677406 0.9559879 0.4866877 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= 3916 NPrTT= 20376 LenC2= 3671 LenP2D= 12968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.73D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.481366609209 -609.426375075527 0.054991533682 -609.113665009802 0.312710065725 -609.346580804107 -0.232915794305 -609.695878357961 -0.349297553854 -609.700456897834 -0.004578539873 -609.729101774570 -0.028644876737 -609.730727858988 -0.001626084418 -609.731118444001 -0.000390585012 -609.731140982710 -0.000022538709 -609.731145327006 -0.000004344296 -609.731147825331 -0.000002498325 -609.731181662665 -0.000033837334 -609.731181855379 -0.000000192714 -609.731181305967 0.000000549412 -609.731181891103 -0.000000585135 -609.731181920722 -0.000000029619 -609.731181922699 -0.000000001977 -609.731181922813 -0.000000000114 -609.731181922827 -0.000000000015 -609.731181922831 -0.000000000004 -609.731181923 21 6.069984916378e+02 -2.784281035488e+03 8.889957850903e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 1.59D+03 3.68D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 8.69D+02 4.63D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 5.82D+00 4.59D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 6.07D-03 1.04D-02. 45 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 1.00D-06 1.06D-04. 10 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 6.81D-11 1.08D-06. 1 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 2.94D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.864 0.059 163.092 0.003 2.201 49.460 181.390 0.492 623.559 0.021 23.662 75.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT640.400S Thu Jun 1 15:00:29 2017 -18.81984 -18.81983 -18.79936 -18.76158 -10.03455 -10.00445 -10.00440 -9.99765 -9.96222 -9.96213 -9.92744 -9.92743 -1.00877 -0.99344 -0.97655 -0.94744 -0.78539 -0.72711 -0.67272 -0.64477 -0.64376 -0.56929 -0.54657 -0.49206 -0.47920 -0.46285 -0.44689 -0.43990 -0.42386 -0.41461 -0.39466 -0.39122 -0.38345 -0.36968 -0.36276 -0.35464 -0.33366 -0.32326 -0.30852 -0.30612 -0.23934 -0.23503 -0.21732 -0.21107 -0.16303 -0.04935 -0.03828 0.01186 0.02612 0.06968 0.07747 0.09352 0.11564 0.13240 0.14081 0.15041 0.16188 0.16575 0.16702 0.16729 0.17894 0.19975 0.20777 0.21534 0.22018 0.22765 0.26158 0.26976 0.27440 0.28664 0.29578 0.30637 0.31382 0.32141 0.33135 0.33344 0.35749 0.36394 0.38573 0.38880 0.39165 0.40025 0.40938 0.43685 0.48355 0.48929 0.50311 0.51541 0.52972 0.53537 0.56410 0.63760 0.66161 0.67676 0.72056 0.73966 0.74576 0.76981 0.78591 0.78623 0.82174 0.83501 0.85340 0.85959 0.87742 0.91008 0.96935 0.97643 1.00938 1.01861 1.04713 1.05498 1.06427 1.07244 1.11445 1.11619 1.15498 1.23479 1.31257 1.36122 1.63836 1.65350 1.75850 1.76398 22.20993 22.48598 22.49410 22.50433 22.52534 22.55913 22.65445 22.71089 41.49422 41.51240 41.54139 41.56218 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 O O O O C C C C C C C C H H H H H H H H -0.259648 -0.259814 -0.210483 -0.223879 0.328460 0.328484 -0.005107 -0.472418 -0.472334 0.231979 -0.496908 -0.496797 0.285550 0.285573 0.228221 0.236285 0.254162 0.228248 0.254069 0.236357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.259648 -0.259814 -0.210483 -0.223879 0.328460 0.328484 -0.005107 -0.186868 -0.186761 0.231979 0.221760 0.221878 0.00000 -4.52092300e-03 -2.03228755e+00 4.11070332e-01 1.11864333e+02 5.88724466e-02 1.63091955e+02 3.14974114e-03 2.20112554e+00 4.94597245e+01 -11.6987 -7.9539 -0.0006 0.0004 0.0008 7.1031 32.0235 41.3217 70.1231 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 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