Gaussian 09 GINC-KIMIK2071 CBGUSER 000256985 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 227.5795999999999 0 1 AuxInfo=1/0/N:16,15,12,7,8,11,13,6,5,14,9,10,1,4,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25ClOO1O1C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;s5s6;s2s6;s2s3s5;s6;s9;s4s7;s1s11;s12s14;s13;s7;s7;s8;s11;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16532.inp" -scrdir="/scratch/" chk=000256985.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000256985 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 11 11 12 12 13 14 15 16 16 16 14 9 10 10 13 7 8 10 8 9 11 13 17 18 19 12 14 20 15 21 16 15 22 23 24 25 1.7214 1.3711 1.4314 1.2018 1.2101 1.4961 1.3543 1.4696 1.4472 1.4094 1.4129 1.5243 1.1157 1.1151 1.1004 1.4128 1.3864 1.0922 1.384 1.0907 1.4972 1.4125 1.0927 1.1003 1.1018 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 7 7 8 8 8 9 5 5 5 13 13 17 5 5 6 2 2 6 2 2 3 6 6 14 9 9 15 4 4 7 1 1 11 12 12 14 13 13 13 23 23 24 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 8 10 10 9 11 11 13 17 18 17 18 18 6 19 19 6 12 12 3 5 5 14 20 20 15 21 21 7 16 16 11 15 15 14 22 22 23 24 25 24 25 25 120.8331 123.596 115.2403 121.1615 118.5143 123.2755 118.2103 112.8462 109.5374 110.3406 108.113 111.0835 104.5557 120.479 120.9804 118.5313 121.8602 115.602 122.5378 112.3295 117.1485 130.522 118.9629 119.9626 121.0744 118.3642 119.4135 122.2222 121.8874 122.5588 115.5406 119.2569 118.3065 122.4366 119.4881 120.7235 119.7885 111.486 111.2666 112.5128 106.9037 107.0544 107.3175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 9 9 8 8 8 10 10 10 7 7 10 10 7 7 8 8 9 9 11 11 8 8 11 11 8 8 9 9 5 5 17 17 18 18 2 2 6 6 6 6 20 20 9 9 21 21 4 4 4 7 7 7 1 1 11 11 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 9 9 10 10 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 6 12 3 5 13 17 18 13 17 18 6 19 6 19 2 3 2 3 5 19 5 19 2 12 2 12 14 20 14 20 4 16 4 16 4 16 15 21 15 21 1 15 1 15 14 22 14 22 23 24 25 23 24 25 12 22 12 22 0.229 -179.7308 179.33 -0.6315 47.4323 -73.0633 172.3568 -133.1061 106.3983 -8.1815 179.2503 -1.8765 -0.1806 178.6926 -178.8652 1.1815 0.6108 -179.3425 -0.243 -179.1434 179.7426 0.8421 0.2231 -179.8199 -179.7632 0.1937 179.8241 -0.2771 -0.1903 179.7086 -45.6371 135.6586 75.6698 -103.0344 -170.1564 11.1394 179.8739 -0.0735 -0.0855 179.9671 -179.9252 0.0889 0.1771 -179.8088 -0.0241 -179.9832 179.9218 -0.0374 115.52 -3.7232 -124.1931 -65.7854 174.9714 54.5016 -179.9647 -0.0052 0.0213 179.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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= 7021 NPrTT= 35873 LenC2= 6206 LenP2D= 20766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.39D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00154 0.00271 0.01345 0.01535 0.01764 0.01863 0.01954 0.01981 0.02024 0.02038 0.02103 0.02110 0.02137 0.02162 0.02201 0.02761 0.04850 0.04880 0.06405 0.06956 0.07488 0.10079 0.13554 0.15370 0.15863 0.15995 0.15999 0.16016 0.16129 0.16277 0.20121 0.22618 0.23408 0.23517 0.24046 0.24256 0.24818 0.24951 0.25006 0.25101 0.26341 0.27517 0.29363 0.31071 0.31986 0.32179 0.32740 0.33489 0.33594 0.33742 0.33908 0.34497 0.34555 0.34729 0.36257 0.36777 0.37329 0.39265 0.39812 0.41035 0.43766 0.44749 0.47056 0.48174 0.48822 0.53964 0.93429 1.01957 RFO step: Lambda=-1.60035407D-08. 1 2 0.00108128 0.00000078 0.00000032 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.44116 2.64281 2.73228 2.35960 2.37469 2.85451 2.61033 2.78593 2.73637 2.69295 2.69016 2.92437 2.10009 2.08607 2.06709 2.66485 2.64526 2.06787 2.66048 2.06587 2.87225 2.67666 2.06611 2.09309 2.08007 2.08907 2.12823 2.15331 2.02088 2.10858 2.06320 2.15081 2.06917 2.00858 1.92906 1.91297 1.83999 1.91368 1.85224 2.12244 2.08574 2.07490 2.11038 2.04763 2.12518 2.03971 2.03336 2.21012 2.08013 2.09300 2.11005 2.07971 2.08541 2.11806 2.13493 2.13580 2.01233 2.08169 2.07093 2.13056 2.08162 2.10356 2.09801 1.90446 1.93050 1.93978 1.90014 1.86375 1.92353 0.00945 -3.13272 3.12317 -0.02055 0.96504 -1.11648 3.13116 -2.14575 2.05592 0.02038 -3.11576 0.00998 -0.00647 3.11927 3.13062 -0.01334 0.01898 -3.12498 -0.00544 -3.13128 3.13780 0.01196 0.00407 -3.13692 -3.13909 0.00311 3.13703 -0.00884 -0.00291 3.13441 -0.46282 2.69510 1.66748 -1.45779 -2.62857 0.52935 3.14077 0.00030 -0.00141 3.14131 -3.14063 0.00113 0.00528 -3.13614 -0.00046 -3.14095 3.13999 -0.00051 1.85440 -0.23545 -2.37804 -1.30352 2.88982 0.74722 -3.14083 -0.00034 0.00059 3.14109 -0.00001 -0.00003 0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00003 0.00006 0.00008 0.00001 -0.00002 0.00004 -0.00007 -0.00003 0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00007 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00006 -0.00004 -0.00002 0.00002 -0.00004 0.00001 0.00020 0.00006 -0.00006 0.00001 -0.00015 -0.00008 -0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00004 -0.00007 0.00006 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00005 -0.00006 0.00014 0.00001 -0.00015 0.00005 0.00002 -0.00007 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00012 0.00011 0.00000 0.00005 0.00014 0.00011 -0.00005 -0.00006 -0.00117 -0.00136 -0.00127 -0.00138 -0.00158 -0.00149 -0.00009 -0.00010 0.00014 0.00013 0.00014 0.00012 -0.00007 -0.00009 -0.00006 -0.00005 -0.00010 -0.00009 -0.00008 -0.00005 -0.00004 -0.00001 0.00004 0.00004 0.00001 0.00000 0.00109 0.00103 0.00130 0.00123 0.00115 0.00108 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00033 0.00022 0.00025 0.00040 0.00029 0.00032 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00004 0.00012 -0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00008 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00006 -0.00009 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00008 0.00000 0.00002 -0.00001 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 -0.00002 -0.00015 -0.00019 -0.00006 -0.00020 -0.00024 -0.00011 -0.00019 -0.00004 -0.00013 0.00001 0.00014 0.00013 0.00009 0.00008 0.00010 -0.00004 0.00013 -0.00001 -0.00003 0.00001 -0.00006 -0.00002 0.00007 -0.00005 0.00011 -0.00002 0.00028 0.00031 0.00029 0.00032 0.00023 0.00026 -0.00003 0.00004 -0.00007 0.00000 -0.00010 -0.00011 0.00002 0.00002 0.00007 0.00006 0.00000 -0.00002 0.00041 0.00038 0.00044 0.00039 0.00035 0.00042 0.00001 0.00002 0.00001 0.00003 -0.00010 -0.00007 0.00018 0.00005 -0.00002 -0.00002 0.00004 -0.00010 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00005 0.00007 -0.00005 -0.00001 0.00002 -0.00004 0.00002 0.00023 0.00004 -0.00008 0.00003 -0.00009 -0.00016 0.00001 -0.00004 0.00004 0.00001 0.00004 -0.00005 -0.00010 0.00002 0.00007 0.00002 -0.00004 0.00001 0.00002 0.00004 -0.00006 0.00015 0.00000 -0.00015 0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00001 0.00006 -0.00003 -0.00010 0.00010 -0.00002 -0.00001 0.00013 0.00007 -0.00006 -0.00008 -0.00132 -0.00155 -0.00133 -0.00159 -0.00182 -0.00160 -0.00028 -0.00014 0.00000 0.00014 0.00028 0.00026 0.00002 -0.00001 0.00004 -0.00009 0.00003 -0.00010 -0.00011 -0.00004 -0.00010 -0.00003 0.00012 -0.00001 0.00011 -0.00002 0.00138 0.00133 0.00159 0.00155 0.00138 0.00134 0.00000 0.00008 -0.00006 0.00002 -0.00010 -0.00010 0.00003 0.00003 0.00008 0.00008 -0.00001 -0.00001 0.00074 0.00060 0.00070 0.00079 0.00064 0.00074 0.00000 0.00000 0.00000 0.00000 3.44107 2.64274 2.73246 2.35965 2.37468 2.85449 2.61037 2.78582 2.73633 2.69298 2.69015 2.92434 2.10010 2.08611 2.06708 2.66485 2.64526 2.06788 2.66048 2.06587 2.87230 2.67667 2.06612 2.09308 2.08005 2.08909 2.12818 2.15338 2.02083 2.10857 2.06322 2.15077 2.06919 2.00881 1.92910 1.91289 1.84002 1.91359 1.85208 2.12245 2.08570 2.07493 2.11039 2.04767 2.12513 2.03961 2.03338 2.21019 2.08015 2.09296 2.11007 2.07973 2.08546 2.11800 2.13508 2.13580 2.01219 2.08172 2.07095 2.13051 2.08165 2.10352 2.09802 1.90451 1.93048 1.93968 1.90024 1.86374 1.92352 0.00958 -3.13266 3.12311 -0.02063 0.96372 -1.11803 3.12984 -2.14733 2.05410 0.01878 -3.11604 0.00983 -0.00647 3.11941 3.13089 -0.01308 0.01899 -3.12498 -0.00540 -3.13137 3.13783 0.01186 0.00396 -3.13696 -3.13919 0.00307 3.13715 -0.00885 -0.00280 3.13438 -0.46144 2.69643 1.66908 -1.45624 -2.62719 0.53069 3.14077 0.00038 -0.00147 3.14133 -3.14073 0.00103 0.00532 -3.13611 -0.00039 -3.14088 3.13998 -0.00051 1.85515 -0.23484 -2.37734 -1.30273 2.89046 0.74796 -3.14083 -0.00033 0.00060 3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.004242 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.089783e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 11 11 12 12 13 14 15 16 16 16 14 9 10 10 13 7 8 10 8 9 11 13 17 18 19 12 14 20 15 21 16 15 22 23 24 25 1.821 1.3985 1.4459 1.2486 1.2566 1.5105 1.3813 1.4742 1.448 1.425 1.4236 1.5475 1.1113 1.1039 1.0939 1.4102 1.3998 1.0943 1.4079 1.0932 1.5199 1.4164 1.0933 1.1076 1.1007 1.1055 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 7 7 8 8 8 9 5 5 5 13 13 17 5 5 6 2 2 6 2 2 3 6 6 14 9 9 15 4 4 7 1 1 11 12 12 14 13 13 13 23 23 24 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 8 10 10 9 11 11 13 17 18 17 18 18 6 19 19 6 12 12 3 5 5 14 20 20 15 21 21 7 16 16 11 15 15 14 22 22 23 24 25 24 25 25 121.9386 123.3755 115.7881 120.8126 118.2127 123.2326 118.5546 115.0831 110.5272 109.6052 105.4234 109.6459 106.1255 121.6068 119.5041 118.8829 120.9158 117.3203 121.7638 116.8668 116.5027 126.6304 119.1824 119.92 120.8971 119.1586 119.4854 121.356 122.3226 122.3723 115.2981 119.2721 118.6557 122.0723 119.268 120.525 120.207 109.1173 110.6097 111.1412 108.87 106.7852 110.2102 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 9 9 8 8 8 10 10 10 7 7 10 10 7 7 8 8 9 9 11 11 8 8 11 11 8 8 9 9 5 5 17 17 18 18 2 2 6 6 6 6 20 20 9 9 21 21 4 4 4 7 7 7 1 1 11 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 9 9 10 10 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 6 12 3 5 13 17 18 13 17 18 6 19 6 19 2 3 2 3 5 19 5 19 2 12 2 12 14 20 14 20 4 16 4 16 4 16 15 21 15 21 1 15 1 15 14 22 14 22 23 24 25 23 24 25 12 22 12 0.5414 -179.4919 178.9444 -1.1773 55.2927 -63.9698 179.4025 -122.9422 117.7953 1.1677 -178.5202 0.5716 -0.3708 178.721 179.371 -0.7642 1.0873 -179.0479 -0.3118 -179.4091 179.7825 0.6852 0.2331 -179.7322 -179.8567 0.178 179.7386 -0.5064 -0.1668 179.5882 -26.5174 154.4178 95.5397 -83.5251 -150.6058 30.3294 179.9528 0.0172 -0.0808 179.9836 -179.9448 0.0648 0.3026 -179.6877 -0.0264 -179.9633 179.908 -0.0289 106.2494 -13.49 -136.2516 -74.6863 165.5743 42.8127 -179.9564 -0.0193 0.034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.5795999999999 AuxInfo=1/0/N:16,15,12,7,8,11,13,6,5,14,9,10,1,4,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25ClOO1O1C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;s5s6;s2s6;s2s3s5;s6;s9;s4s7;s1s11;s12s14;s13;s7;s7;s8;s11;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.841074 0.000000 7.868101 2.191022 0.000000 7.329243 5.228435 4.994428 0.000000 6.405159 2.475627 2.428869 2.916753 0.000000 3.996879 2.430274 4.039891 4.176952 2.432459 0.000000 7.715476 3.810777 2.921816 2.395152 1.496062 3.836772 0.000000 5.202804 2.825984 3.606300 2.856802 1.354348 1.447172 2.512922 0.000000 4.471823 1.371092 3.457094 5.174831 2.807840 1.409373 4.300714 2.455191 0.000000 6.736423 1.431440 1.201810 4.280249 1.469648 2.848881 2.504630 2.460490 2.437369 0.000000 2.686603 3.694773 5.447504 4.855722 3.738857 1.412852 5.029052 2.516764 2.421783 4.260421 0.000000 3.983543 2.355832 4.543962 6.493989 4.219683 2.474713 5.710686 3.774233 1.412789 3.693045 2.837633 0.000000 7.979881 4.873088 4.172136 1.210105 2.516470 4.410422 1.524329 3.025268 5.138629 3.696151 5.370677 6.523561 0.000000 1.721385 4.120365 6.157553 6.200761 4.843070 2.411464 6.235429 3.762227 2.750568 5.042598 1.386365 2.415682 6.666580 0.000000 2.695261 3.621365 5.802302 6.924088 5.057131 2.828508 6.541099 4.273971 2.401964 4.836873 2.453161 1.384043 7.178871 1.412539 0.000000 9.351878 5.883928 4.763354 2.378261 3.735814 5.766860 2.556024 4.440675 6.342802 4.613221 6.767460 7.708591 1.497225 8.023174 8.453652 0.000000 7.988236 4.380064 3.532077 2.818353 2.144619 4.247793 1.115700 2.923029 4.796620 3.145030 5.343409 6.183461 2.150775 6.575375 6.951520 3.151112 0.000000 8.554245 3.959417 2.453262 3.289745 2.154375 4.583078 1.115072 3.411286 4.755612 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41.50802 41.51873 41.55596 217.77466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71571 -18.82867 -18.77808 -18.76463 -10.03826 -10.01139 -9.99008 -9.97336 -9.94900 -9.94512 -9.94099 -9.93536 -9.93409 -9.93010 -9.92767 -9.91020 -9.19697 -7.02231 -7.00879 -7.00826 -1.04548 -1.00434 -0.97625 -0.84506 -0.80055 -0.77947 -0.73157 -0.70410 -0.68938 -0.66296 -0.60612 -0.59350 -0.58196 -0.52949 -0.50300 -0.47561 -0.47006 -0.44698 -0.43960 -0.43265 -0.42829 -0.42023 -0.40974 -0.40385 -0.38814 -0.38212 -0.37785 -0.36823 -0.36491 -0.35482 -0.34593 -0.33935 -0.33404 -0.31265 -0.30959 -0.28161 -0.27846 -0.24452 -0.24180 -0.22318 -0.21297 -0.10723 -0.07506 -0.05587 -0.04708 0.01339 0.02477 0.06704 0.07286 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97435 1.00987 1.08744 0.92556 1.79126 1.79579 1.80200 0.22772 0.22737 0.22758 0.78329 0.84068 0.91192 0.69132 0.78594 0.95294 1.13236 0.85924 0.95355 0.89465 1.02252 1.20033 1.21952 0.14513 0.36132 0.44005 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0.94862 0.90184 0.77313 0.14513 -0.06927 0.21864 1.17417 0.81426 0.72872 0.71189 0.88295 0.94783 0.92450 0.15068 0.25146 0.21360 0.49864 0.24066 0.50199 0.22683 0.50351 0.19623 0.51159 0.21903 0.51029 0.21570 0.51169 0.22684 0.50361 0.24306 0.50593 0.23685 0.50664 0.24278 1.1580 -1.3198 0.4869 1.8220 -85.3415 -111.9357 -97.9957 -10.2086 1.6779 -5.2406 13.0828 -13.5114 0.4286 -10.2086 1.6779 -5.2406 159.0308 58.2572 -13.5214 -14.8300 34.5827 -6.9564 39.3122 21.0741 -10.1912 -3.6840 -4699.8230 -1454.3349 -255.8645 -249.0444 -206.5467 -53.1740 -113.3088 -227.5318 -83.4000 -1111.1751 -880.4310 -272.2292 -60.8421 -82.3242 -23.1753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.5795999999999 AuxInfo=1/0/N:16,15,12,7,8,11,13,6,5,14,9,10,1,4,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25ClOO1O1C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;s5s6;s2s6;s2s3s5;s6;s9;s4s7;s1s11;s12s14;s13;s7;s7;s8;s11;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.006180 0.000000 8.114008 2.298126 0.000000 7.477442 5.092716 4.804209 0.000000 6.555386 2.483202 2.434989 2.928783 0.000000 4.113711 2.456517 4.140622 4.204715 2.470101 0.000000 7.858580 3.840982 2.898649 2.460382 1.510541 3.879476 0.000000 5.312215 2.829152 3.654444 2.972335 1.381327 1.448025 2.546669 0.000000 4.608337 1.398516 3.585386 5.110307 2.846760 1.425046 4.355409 2.465473 0.000000 6.910100 1.445859 1.248647 4.163128 1.474249 2.895574 2.528389 2.483488 2.487114 0.000000 2.787148 3.738822 5.561777 4.935788 3.783992 1.423571 5.072876 2.526409 2.448814 4.318374 0.000000 4.105494 2.398907 4.695886 6.400465 4.256388 2.476916 5.763993 3.776107 1.410178 3.748215 2.848320 0.000000 8.207215 4.887311 4.074779 1.256634 2.580402 4.525392 1.547511 3.165157 5.216274 3.692486 5.509996 6.591958 0.000000 1.820985 4.185514 6.308696 6.240049 4.904511 2.435016 6.298902 3.785401 2.787433 5.120517 1.399811 2.436844 6.804054 0.000000 2.792137 3.688806 5.971354 6.888804 5.116197 2.846359 6.609827 4.292889 2.430086 4.915793 2.464012 1.407866 7.287394 1.416428 0.000000 9.715760 6.083226 4.803803 2.436104 3.898987 6.014208 2.591373 4.661462 6.595597 4.768632 7.027386 7.970754 1.519928 8.310450 8.744140 0.000000 8.077513 4.485998 3.633437 2.969861 2.166573 4.269557 1.111319 2.904544 4.884151 3.254746 5.338008 6.274642 2.131800 6.610590 7.028806 2.986119 0.000000 8.699187 3.979905 2.392619 3.292913 2.149266 4.618292 1.103902 3.432936 4.802504 2.538752 5.919657 6.171381 2.182218 7.051281 7.180260 2.664282 1.770619 0.000000 5.412711 3.922871 4.565320 2.555716 2.143094 2.196233 2.768389 1.093856 3.452894 3.475095 2.766408 4.664505 3.001745 4.155059 4.945953 4.496112 2.884295 3.823487 0.000000 2.925122 4.634938 6.222429 4.725846 4.149752 2.185860 5.218693 2.775440 3.444699 4.977545 1.094271 3.942568 5.449594 2.174862 3.455595 6.952036 5.357782 6.185531 2.565329 0.000000 4.978162 2.606414 4.767444 7.171739 4.868940 3.458482 6.337584 4.633529 2.168248 4.051793 3.941346 1.093212 7.247870 3.439466 2.186080 8.540815 6.899752 6.579076 5.599695 5.035605 0.000000 2.913885 4.573510 6.871435 7.948998 6.183999 3.939576 7.684454 5.386227 3.427401 5.884825 3.447372 2.177410 8.364847 2.181737 1.093339 9.812718 8.106932 8.219982 6.023239 4.349181 2.532058 0.000000 10.111202 5.993534 4.495367 3.061675 4.126109 6.304566 2.958225 5.062690 6.674044 4.680908 7.419540 8.006160 2.153996 8.615924 8.894337 1.107616 3.596917 2.683929 5.103227 7.480214 8.457955 9.930695 0.000000 10.067609 6.942518 5.824562 2.592061 4.730631 6.617637 3.522657 5.282412 7.324551 5.701355 7.485572 8.673137 2.167855 8.789882 9.336483 1.100728 3.835867 3.740436 4.943356 7.282743 9.303940 10.399906 1.796395 0.000000 10.269385 6.466086 4.994615 3.238259 4.231394 6.489192 2.749579 5.084323 7.051976 5.074211 7.538326 8.454566 2.178147 8.843377 9.267112 1.105490 2.793094 2.659125 4.910649 7.456341 9.003163 10.346749 1.776549 1.809548 0.000000 0.9056124 0.2343754 0.1909051 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= 179 179 179 179 179 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 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 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= 7021 NPrTT= 35873 LenC2= 6167 LenP2D= 20568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.91D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1147.12623032545 -1147.03248061671 0.093749708738 -1147.31838237936 -0.285901762655 -1147.34676721887 -0.028384839507 -1147.42777008814 -0.081002869273 -1147.44071584586 -0.012945757713 -1147.44261989471 -0.001904048855 -1147.44283543128 -0.000215536566 -1147.44286211026 -0.000026678984 -1147.44292345446 -0.000061344194 -1147.44292285954 0.000000594920 -1147.44292367226 -0.000000812719 -1147.44292374424 -0.000000071987 -1147.44292377408 -0.000000029840 -1147.44292377655 -0.000000002463 -1147.44292377669 -0.000000000142 -1147.44292377673 -0.000000000038 -1147.44292377673 -0.000000000003 -1147.44292378 18 1.143917342198e+03 -4.917529140130e+03 1.516356027596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.55595834e-01 -5.19230130e-01 1.91568800e-01 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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.036997275 -0.029520355 -0.007360064 -0.003414778 -0.000935650 -0.000799348 0.062515709 0.046306971 0.011670483 -0.038815510 -0.060971971 -0.017007584 0.013257993 0.015943992 0.005459043 0.004214760 -0.005544120 -0.000033351 0.010841006 0.012956621 0.011098245 -0.022692557 -0.017299689 -0.003382101 -0.016143114 0.007600112 -0.003689101 -0.039726747 -0.031923444 -0.007324553 0.006252963 -0.003427461 0.001679138 0.010469814 0.004325943 0.002359830 0.037049598 0.047407516 0.016597520 0.016613666 0.018472637 0.003168442 -0.011076335 -0.002190255 -0.002405045 0.015514385 -0.005606339 -0.011154952 0.000272322 -0.002099005 -0.003574920 -0.005212148 -0.005388453 -0.001732428 0.000623720 0.005242005 0.000973524 -0.000101643 -0.001505439 -0.000013809 0.000281154 0.001457385 0.000023176 -0.000949999 -0.000214784 -0.000215224 -0.001544375 0.005483446 -0.000209229 -0.002204472 -0.002105116 0.000133554 0.000971865 0.003535451 0.005738755 0.062515709 0.017953475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1147.46065379099 -1147.46071437315 -0.000060582160 -1147.46071299869 0.000001374456 -1147.46084238958 -0.000129390887 -1147.46084202997 0.000000359609 -1147.46084248691 -0.000000456942 -1147.46084263040 -0.000000143484 -1147.46084264844 -0.000000018043 -1147.46084265299 -0.000000004547 -1147.46084265317 -0.000000000183 -1147.46084265322 -0.000000000052 -1147.46084265321 0.000000000010 -1147.46084265 12 1.142944858333e+03 -4.879662485998e+03 1.498025465362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715466 -18.835488 -18.778253 -18.767716 -10.043182 -10.015249 -9.999172 -9.984979 -9.954096 -9.953089 -9.948404 -9.944492 -9.943255 -9.938824 -9.932624 -9.916686 -9.194457 -7.020345 -7.006398 -7.006090 -1.028149 -0.975020 -0.957918 -0.831040 -0.791101 -0.772896 -0.730802 -0.703229 -0.694816 -0.661316 -0.607370 -0.592753 -0.584314 -0.528243 -0.501888 -0.472387 -0.470862 -0.440410 -0.438882 -0.427837 -0.423225 -0.420226 -0.411775 -0.402205 -0.386113 -0.381811 -0.372299 -0.369036 -0.363945 -0.357648 -0.345382 -0.330207 -0.326733 -0.311007 -0.308927 -0.281283 -0.278261 -0.242589 -0.242094 -0.224999 -0.219175 -0.114331 -0.082520 -0.063232 -0.054171 -0.027701 0.013175 0.045936 0.067397 0.086379 0.094461 0.101694 0.111941 0.113783 0.123675 0.126920 0.135933 0.142028 0.145015 0.172597 0.174969 0.187247 0.189865 0.202123 0.204953 0.219177 0.220077 0.225990 0.240544 0.250628 0.261980 0.269639 0.274591 0.284425 0.290864 0.298184 0.306152 0.317465 0.326573 0.331469 0.339796 0.341074 0.346410 0.368361 0.373303 0.374846 0.380221 0.386541 0.390709 0.396654 0.408003 0.428102 0.433221 0.455894 0.463897 0.478242 0.488513 0.493447 0.494646 0.517214 0.523489 0.529904 0.567912 0.593696 0.598335 0.609849 0.629095 0.641292 0.656817 0.679870 0.694545 0.717831 0.735721 0.747407 0.757966 0.779866 0.791739 0.835037 0.847449 0.860822 0.875832 0.885015 0.892819 0.928370 0.943364 0.946057 0.958300 0.982274 0.990069 1.028798 1.042574 1.065578 1.084882 1.089517 1.120588 1.142098 1.170359 1.201125 1.211875 1.276367 1.344403 1.354222 1.412431 1.611573 1.664327 1.730861 5.863412 5.895756 5.898252 8.806727 22.241386 22.405742 22.427283 22.493154 22.527813 22.562226 22.597220 22.618663 22.638763 22.668442 22.723609 22.753394 41.497940 41.509093 41.546532 217.710130 137.016878 29.114756 29.117005 29.116776 15.956358 15.957841 15.954421 15.956220 15.952942 15.954669 15.953174 15.955008 15.953769 15.954154 15.954458 15.954727 21.398136 20.478962 20.497696 20.497675 2.507630 2.645960 2.726232 1.813407 2.028726 1.990417 1.584432 1.582113 2.182669 1.521638 1.686763 1.875025 1.586652 1.476808 1.584873 1.679451 1.478742 1.453724 1.288597 1.394987 1.280229 1.384726 1.620809 1.477230 1.629985 1.918233 1.340882 1.601493 1.675787 1.514852 1.782846 1.747781 1.820889 2.015588 1.532852 2.397028 1.898666 2.428341 1.460450 2.186821 1.972471 1.716116 2.031167 1.669392 1.725893 2.676288 1.919271 2.504535 1.198668 1.767775 1.378747 1.597295 1.463699 1.292880 1.730730 1.310551 1.206554 1.405126 1.079257 1.354105 1.658938 1.345151 1.429205 1.675673 1.566792 1.251502 1.478570 1.682260 1.307570 1.400653 1.267660 1.331165 1.292648 2.098815 1.534062 1.504821 1.618386 1.851292 2.065714 1.745609 1.621044 1.917164 1.597588 2.194765 1.746522 1.890566 2.147978 2.278188 1.777435 1.990139 1.950879 1.924004 1.950609 2.007702 1.895339 2.513467 2.634544 1.929042 2.971911 2.288076 1.915541 2.465526 2.588778 2.488493 2.381249 2.575886 3.248845 2.389627 2.687881 3.183437 2.558026 2.526057 2.476006 2.485913 2.595627 2.740860 2.602538 2.777854 2.732047 2.929759 2.726198 2.641368 2.683865 2.919584 2.897061 2.808752 2.901160 2.900081 2.904308 2.996996 2.861917 2.618133 3.045359 2.802672 3.123638 2.831449 2.897656 3.017987 2.690710 2.733312 2.778820 2.845755 3.009088 5.113287 5.187759 5.415665 16.518448 16.514375 16.580268 34.866872 57.409440 57.411900 57.406903 57.410846 57.400404 57.401627 57.380866 57.404349 57.393757 57.397279 57.396047 57.382366 105.846873 105.845672 105.840938 561.934860 1.142944858333D+03 PT2750.500S 2018-02-23T13:00:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O C C C C C C C C C C C C H H H H H H H H H -0.002889 -0.228661 -0.167353 -0.183082 0.239273 0.411304 -0.666349 -0.367417 0.141733 0.025652 -0.361545 -0.330343 0.272177 -0.191251 -0.189330 -0.800072 0.260691 0.271183 0.300268 0.269380 0.274016 0.261474 0.253332 0.257221 0.250589 0.00000 -10.01525 -9.99917 -9.98498 -9.95410 -9.95309 -9.94840 -9.94449 -9.94326 -9.93882 -9.93262 -9.91669 -9.19446 -7.02034 -7.00640 -7.00609 -1.02815 -0.97502 -0.95792 -0.83104 -0.79110 -0.77290 -0.73080 -0.70323 -0.69482 -0.66132 -0.60737 -0.59275 -0.58431 -0.52824 -0.50189 -0.47239 -0.47086 -0.44041 -0.43888 -0.42784 -0.42323 -0.42023 -0.41178 -0.40220 -0.38611 -0.38181 -0.37230 -0.36904 -0.36395 -0.35765 -0.34538 -0.33021 -0.32673 -0.31101 -0.30893 -0.28128 -0.27826 -0.24259 -0.24209 -0.22500 -0.21917 -0.11433 -0.08252 -0.06323 -0.05417 -0.02770 0.01318 0.04594 0.06740 0.08638 0.09446 0.10169 0.11194 0.11378 0.12367 0.12692 0.13593 0.14203 0.14501 0.17260 0.17497 0.18725 0.18986 0.20212 0.20495 0.21918 0.22008 0.22599 0.24054 0.25063 0.26198 0.26964 0.27459 0.28443 0.29086 0.29818 0.30615 0.31747 0.32657 0.33147 0.33980 0.34107 0.34641 0.36836 0.37330 0.37485 0.38022 0.38654 0.39071 0.39665 0.40800 0.42810 0.43322 0.45589 0.46390 0.47824 0.48851 0.49345 0.49465 0.51721 0.52349 0.52990 0.56791 0.59370 0.59834 0.60985 0.62909 0.64129 0.65682 0.67987 0.69455 0.71783 0.73572 0.74741 0.75797 0.77987 0.79174 0.83504 0.84745 0.86082 0.87583 0.88502 0.89282 0.92837 0.94336 0.94606 0.95830 0.98227 0.99007 1.02880 1.04257 1.06558 1.08488 1.08952 1.12059 1.14210 1.17036 1.20112 1.21188 1.27637 1.34440 1.35422 1.41243 1.61157 1.66433 1.73086 5.86341 5.89576 5.89825 8.80673 22.24139 22.40574 22.42728 22.49315 22.52781 22.56223 22.59722 22.61866 22.63876 22.66844 22.72361 22.75339 41.49794 41.50909 41.54653 217.71013 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97468 1.01019 1.08927 0.92883 1.79027 1.79485 1.80234 0.22825 0.22786 0.22784 0.76495 0.82350 0.91284 0.72162 0.80771 0.97383 1.13238 0.85926 0.95240 0.90068 1.00339 1.20008 1.22105 0.15462 0.36854 0.44734 1.13254 0.85913 0.97806 0.85740 1.15856 1.17907 1.03577 0.32162 0.31028 0.37245 1.13255 0.85914 0.97921 0.86481 1.25768 1.05499 1.05151 0.36443 0.30942 0.32936 1.17434 0.81404 0.75067 0.41829 0.91226 0.88098 0.80403 -0.13533 -0.10904 0.22738 1.17428 0.81393 0.75391 0.39523 0.92121 0.90415 0.81034 -0.11532 -0.28014 0.21727 1.17419 0.81412 0.71942 0.74225 0.88470 0.92576 0.89929 0.13809 0.20418 0.16586 1.17441 0.81386 0.75669 0.58374 0.90732 0.96639 0.72909 0.00662 0.21469 0.20244 1.17440 0.81381 0.77156 0.35118 0.84733 0.87387 0.82250 -0.02373 0.03334 0.18307 1.17459 0.81383 0.79691 0.27203 0.77146 0.91873 0.76197 0.12974 0.14548 0.17272 1.17435 0.81400 0.74996 0.56011 0.89561 0.95050 0.77814 0.01929 0.19798 0.21724 1.17434 0.81408 0.75202 0.54260 0.89417 0.95412 0.78077 0.03186 0.15293 0.22971 1.17474 0.81392 0.79987 0.33976 0.91026 0.76566 0.74094 0.01252 0.08649 0.09665 1.17447 0.81398 0.74551 0.66873 0.83312 0.87167 0.83648 -0.01169 -0.03680 0.24110 1.17440 0.81408 0.75507 0.54165 0.94640 0.89513 0.76733 0.14510 -0.06659 0.22226 1.17420 0.81429 0.72801 0.71793 0.86281 0.94386 0.93154 0.13365 0.24574 0.21361 0.50113 0.24258 0.50341 0.21433 0.51035 0.21183 0.50979 0.22065 0.50856 0.21944 0.51018 0.22558 0.50024 0.24547 0.50517 0.23625 0.50526 0.25332 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 Cl O O O C C C C C C C C C C C C H H H H H H H H H -0.046677 -0.239739 -0.204876 -0.203095 0.262375 0.405132 -0.667857 -0.355234 0.152647 0.042535 -0.357193 -0.326605 0.259173 -0.136566 -0.194832 -0.765644 0.256282 0.282266 0.277825 0.269569 0.271995 0.264235 0.254289 0.258579 0.241415 0.00000 4.59446732e-01 -6.47675953e-01 5.85103093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1678 -1.6462 1.4872 2.5071 -85.2180 -109.8246 -100.1554 -12.9286 4.2293 -7.4071 13.1813 -11.4253 -1.7560 -12.9286 4.2293 -7.4071 180.2607 44.4685 -5.9790 -5.4901 33.2825 -0.4475 38.3248 23.3815 -0.7355 -8.5617 -5002.7352 -1411.1845 -243.7017 -328.8434 -138.4655 -124.3487 -125.0831 -163.9788 -89.3930 -1147.3192 -944.2842 -273.0296 -76.7532 -46.8677 -27.1816 0 -1147.4608427 5.893E-9 1.927E-5 9.8000011,-8.4944291,-1.3055719,-9.612128,3.1443822,-5.5069729 C01 [X(C12H9Cl1O3)] 0.4594467 -0.647676 0.5851031 @ 0.000002398 0.000009956 -0.000002151 -0.000082613 0.000010737 -0.000011038 0.000002258 0.000020308 -0.000002837 0.000006906 0.000004751 0.000006518 0.000005157 0.000036196 0.000000659 0.000007579 -0.000011026 0.000003900 -0.000011669 -0.000004474 -0.000005626 -0.000028410 -0.000007609 -0.000015816 0.000034089 0.000040162 -0.000003660 0.000077709 -0.000081146 0.000019234 -0.000008057 0.000004089 0.000006738 0.000005769 -0.000002736 0.000003586 -0.000016044 -0.000019478 -0.000001725 -0.000001512 0.000002491 -0.000004682 0.000000274 0.000000831 -0.000002599 0.000006434 -0.000008470 -0.000008308 0.000004153 -0.000000092 0.000003493 0.000001541 -0.000000478 0.000000072 0.000001387 0.000002098 0.000003105 -0.000000213 0.000003288 -0.000001717 -0.000001060 0.000003836 -0.000004147 0.000003215 0.000010404 -0.000003156 0.000000187 -0.000002802 0.000008518 -0.000006744 -0.000003889 0.000005125 -0.000002732 -0.000006948 0.000006514 227.5795999999999 AuxInfo=1/0/N:16,15,12,7,8,11,13,6,5,14,9,10,1,4,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25ClOO1O1C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;s5s6;s2s6;s2s3s5;s6;s9;s4s7;s1s11;s12s14;s13;s7;s7;s8;s11;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000256985 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.5795999999999 0 1 AuxInfo=1/0/N:16,15,12,7,8,11,13,6,5,14,9,10,1,4,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25ClOO1O1C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;s5s6;s2s6;s2s3s5;s6;s9;s4s7;s1s11;s12s14;s13;s7;s7;s8;s11;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17337.inp" -scrdir="/scratch/" chk=000256985-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256985 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000106 0.000035 0.062153 0.026624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.633496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.2313351799 186 432 186 61 61 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 0 227.5795999999999 AuxInfo=1/0/N:16,15,12,7,8,11,13,6,5,14,9,10,1,4,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25ClOO1O1C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;s5s6;s2s6;s2s3s5;s6;s9;s4s7;s1s11;s12s14;s13;s7;s7;s8;s11;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.006180 0.000000 8.114008 2.298125 0.000000 7.477442 5.092716 4.804209 0.000000 6.555386 2.483201 2.434989 2.928783 0.000000 4.113711 2.456517 4.140622 4.204715 2.470100 0.000000 7.858579 3.840982 2.898649 2.460381 1.510542 3.879476 0.000000 5.312215 2.829152 3.654443 2.972335 1.381327 1.448024 2.546669 0.000000 4.608336 1.398517 3.585386 5.110307 2.846760 1.425046 4.355410 2.465473 0.000000 6.910099 1.445859 1.248647 4.163128 1.474249 2.895574 2.528390 2.483488 2.487114 0.000000 2.787148 3.738822 5.561776 4.935788 3.783992 1.423570 5.072876 2.526409 2.448813 4.318374 0.000000 4.105494 2.398907 4.695886 6.400465 4.256388 2.476916 5.763994 3.776107 1.410178 3.748215 2.848320 0.000000 8.207215 4.887311 4.074779 1.256633 2.580403 4.525392 1.547511 3.165157 5.216275 3.692486 5.509996 6.591958 0.000000 1.820985 4.185514 6.308696 6.240049 4.904511 2.435016 6.298903 3.785401 2.787433 5.120517 1.399811 2.436844 6.804054 0.000000 2.792137 3.688807 5.971354 6.888805 5.116197 2.846360 6.609828 4.292889 2.430086 4.915794 2.464012 1.407866 7.287395 1.416428 0.000000 9.715760 6.083226 4.803802 2.436104 3.898987 6.014208 2.591373 4.661462 6.595597 4.768632 7.027386 7.970754 1.519928 8.310451 8.744141 0.000000 8.077512 4.485997 3.633436 2.969861 2.166573 4.269557 1.111318 2.904543 4.884151 3.254746 5.338007 6.274641 2.131800 6.610590 7.028806 2.986119 0.000000 8.699187 3.979905 2.392619 3.292914 2.149266 4.618292 1.103902 3.432936 4.802505 2.538752 5.919657 6.171381 2.182218 7.051281 7.180260 2.664282 1.770619 0.000000 5.412711 3.922872 4.565320 2.555716 2.143094 2.196234 2.768388 1.093856 3.452894 3.475096 2.766409 4.664505 3.001745 4.155059 4.945953 4.496112 2.884294 3.823487 0.000000 2.925122 4.634938 6.222429 4.725845 4.149752 2.185860 5.218693 2.775440 3.444698 4.977544 1.094271 3.942568 5.449594 2.174862 3.455595 6.952035 5.357781 6.185530 2.565329 0.000000 4.978162 2.606414 4.767444 7.171739 4.868939 3.458482 6.337584 4.633528 2.168247 4.051792 3.941345 1.093212 7.247870 3.439465 2.186080 8.540815 6.899752 6.579076 5.599695 5.035605 0.000000 2.913884 4.573511 6.871436 7.948998 6.183999 3.939576 7.684455 5.386227 3.427401 5.884825 3.447372 2.177411 8.364847 2.181736 1.093339 9.812719 8.106931 8.219982 6.023239 4.349181 2.532059 0.000000 10.111202 5.993534 4.495367 3.061675 4.126109 6.304566 2.958224 5.062690 6.674044 4.680908 7.419540 8.006160 2.153995 8.615924 8.894337 1.107615 3.596916 2.683929 5.103227 7.480213 8.457955 9.930695 0.000000 10.067609 6.942518 5.824562 2.592062 4.730631 6.617637 3.522656 5.282413 7.324552 5.701355 7.485572 8.673137 2.167855 8.789882 9.336484 1.100728 3.835868 3.740437 4.943356 7.282743 9.303940 10.399906 1.796394 0.000000 10.269385 6.466086 4.994615 3.238259 4.231395 6.489192 2.749579 5.084324 7.051977 5.074212 7.538326 8.454566 2.178147 8.843378 9.267113 1.105490 2.793095 2.659126 4.910649 7.456341 9.003163 10.346750 1.776549 1.809548 0.000000 C12H9ClO3 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 0 227.5795999999999 AuxInfo=1/0/N:16,15,12,7,8,11,13,6,5,14,9,10,1,4,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25ClOO1O1C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;s5s6;s2s6;s2s3s5;s6;s9;s4s7;s1s11;s12s14;s13;s7;s7;s8;s11;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9056124 0.2343754 0.1909051 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= 7021 NPrTT= 35873 LenC2= 6167 LenP2D= 20568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.91D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1147.14774191221 -1146.94166879914 0.206073113075 -1147.31490823447 -0.373239435331 -1147.35605126021 -0.041143025744 -1147.43472509733 -0.078673837115 -1147.45657107697 -0.021845979638 -1147.46028866810 -0.003717591138 -1147.46071697835 -0.000428310250 -1147.46076995641 -0.000052978055 -1147.46077186241 -0.000001906005 -1147.46084322107 -0.000071358658 -1147.46084316689 0.000000054182 -1147.46084337334 -0.000000206448 -1147.46084355240 -0.000000179068 -1147.46084358368 -0.000000031276 -1147.46084358592 -0.000000002237 -1147.46084358599 -0.000000000076 -1147.46084358605 -0.000000000055 -1147.46084358606 -0.000000000008 -1147.46084359 19 1.142944930811e+03 -4.879662771492e+03 1.498025661915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509272. 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= 17391 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= 9.78D-15 1.28D-09 XBig12= 7.29D+02 1.83D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.78D-15 1.28D-09 XBig12= 2.27D+02 3.01D+00. 75 vectors produced by pass 2 Test12= 9.78D-15 1.28D-09 XBig12= 8.78D-01 1.74D-01. 75 vectors produced by pass 3 Test12= 9.78D-15 1.28D-09 XBig12= 7.99D-04 4.21D-03. 67 vectors produced by pass 4 Test12= 9.78D-15 1.28D-09 XBig12= 2.52D-07 4.69D-05. 13 vectors produced by pass 5 Test12= 9.78D-15 1.28D-09 XBig12= 2.88D-11 5.48D-07. 2 vectors produced by pass 6 Test12= 9.78D-15 1.28D-09 XBig12= 3.52D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.188 17.678 146.116 9.028 -6.794 73.100 494.838 85.051 319.435 28.847 -18.874 120.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1181.300S 2018-02-23T13:05:59.000+01:00 -100.71547 -18.83548 -18.77825 -18.76771 -10.04318 -10.01525 -9.99917 -9.98498 -9.95410 -9.95309 -9.94840 -9.94449 -9.94325 -9.93882 -9.93262 -9.91669 -9.19446 -7.02035 -7.00640 -7.00609 -1.02814 -0.97502 -0.95791 -0.83104 -0.79110 -0.77289 -0.73080 -0.70323 -0.69482 -0.66131 -0.60737 -0.59275 -0.58431 -0.52824 -0.50189 -0.47239 -0.47086 -0.44041 -0.43888 -0.42784 -0.42322 -0.42022 -0.41177 -0.40220 -0.38611 -0.38181 -0.37230 -0.36903 -0.36394 -0.35765 -0.34538 -0.33021 -0.32673 -0.31100 -0.30892 -0.28129 -0.27826 -0.24258 -0.24210 -0.22500 -0.21918 -0.11433 -0.08252 -0.06323 -0.05417 -0.02770 0.01318 0.04595 0.06740 0.08639 0.09446 0.10171 0.11194 0.11378 0.12367 0.12692 0.13593 0.14202 0.14502 0.17261 0.17497 0.18726 0.18986 0.20213 0.20497 0.21919 0.22011 0.22600 0.24056 0.25068 0.26200 0.26963 0.27464 0.28441 0.29090 0.29818 0.30615 0.31746 0.32660 0.33155 0.33983 0.34106 0.34640 0.36836 0.37336 0.37487 0.38022 0.38654 0.39068 0.39666 0.40802 0.42808 0.43321 0.45589 0.46387 0.47822 0.48849 0.49345 0.49465 0.51724 0.52347 0.52991 0.56790 0.59368 0.59832 0.60984 0.62908 0.64128 0.65677 0.67986 0.69451 0.71780 0.73571 0.74740 0.75797 0.77986 0.79169 0.83503 0.84745 0.86082 0.87583 0.88499 0.89282 0.92841 0.94335 0.94605 0.95836 0.98229 0.99007 1.02882 1.04254 1.06557 1.08488 1.08951 1.12059 1.14211 1.17039 1.20113 1.21187 1.27643 1.34438 1.35422 1.41243 1.61157 1.66433 1.73089 5.86335 5.89573 5.89823 8.80671 22.24139 22.40574 22.42729 22.49316 22.52782 22.56223 22.59722 22.61867 22.63877 22.66844 22.72361 22.75340 41.49794 41.50910 41.54654 217.71013 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 Cl O O O C C C C C C C C C C C C H H H H H H H H H -0.046630 -0.239798 -0.204875 -0.203086 0.262388 0.404974 -0.667863 -0.355285 0.152815 0.042610 -0.357135 -0.326537 0.259142 -0.136713 -0.194801 -0.765639 0.256277 0.282274 0.277839 0.269532 0.271991 0.264229 0.254299 0.258576 0.241417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O C C C C C C C C C C C C -0.046630 -0.239798 -0.204875 -0.203086 0.262388 0.404974 -0.129312 -0.077446 0.152815 0.042610 -0.087602 -0.054546 0.259142 -0.136713 0.069428 -0.011347 0.00000 4.70140623e-01 -5.76643355e-01 6.47535747e-01 2.57188311e+02 1.76783719e+01 1.46116350e+02 9.02759848e+00 -6.79415497e+00 7.30999761e+01 -6.4404 -5.1923 0.0004 0.0013 0.0014 5.7873 22.1076 36.7946 57.0683 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 21.6404 36.7828 57.0682 70.0319 121.3268 139.3595 161.7155 175.4544 266.8629 278.2732 293.2675 308.1881 348.3400 368.3941 396.7738 450.2530 456.4629 470.5502 504.0895 546.8131 563.7712 587.6822 631.1486 691.4088 721.7661 734.6255 747.2325 803.1551 823.2687 827.7162 867.2470 871.7269 906.6880 924.8880 953.1817 957.9973 987.9462 1027.5383 1070.0153 1122.3435 1150.9867 1173.5309 1184.2158 1207.6941 1247.9421 1263.6709 1299.2483 1371.0749 1371.9375 1398.3051 1414.7436 1440.8600 1442.6098 1453.6298 1467.1594 1558.7795 1603.4173 1622.8069 1644.6756 1655.5649 2966.3645 2981.9923 3061.2676 3066.4827 3125.1322 3162.4020 3165.3677 3167.6894 3186.1939 3.6003 5.0661 5.9722 10.5249 1.7139 1.8728 9.7441 7.4396 3.9746 3.9502 5.0307 8.9238 5.9178 6.1973 3.6919 2.6474 3.1061 3.8597 8.8025 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