Gaussian 09 GINC-KIMIK2027 CBGUSER 000170752 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,12,11,8,6,5,7,10,9,4,3,1,2/CRV:1.3,8.3,9.3,10.1/rA:29OOOO1CCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2s4;s9;s3;s10;s10;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13120.inp" -scrdir="/scratch/" chk=000170752.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170752 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 5 6 7 9 8 11 9 7 14 15 8 16 17 18 19 20 21 10 12 13 22 23 24 25 26 27 28 29 1.4226 1.4206 1.4316 1.3609 1.4225 1.4208 1.2229 1.5167 1.0954 1.0962 1.5167 1.0956 1.0962 1.0956 1.0961 1.0955 1.0962 1.4895 1.498 1.3412 1.0943 1.0943 1.0934 1.095 1.095 1.0954 1.0856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 5 7 8 1 1 1 7 7 14 1 1 1 8 8 16 2 2 2 5 5 18 3 3 3 6 6 20 2 2 4 9 9 12 3 3 3 22 22 23 10 10 10 25 25 26 10 10 28 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 6 9 11 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 4 10 10 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 111.4849 115.6888 111.4909 109.0359 109.9165 108.868 109.8799 109.7107 109.412 109.0382 109.935 108.9245 109.8443 109.7216 109.3605 109.0414 109.6135 108.5732 109.9709 109.8011 109.8159 109.0389 109.8236 108.897 109.9683 109.7196 109.375 125.8796 109.565 124.5554 120.32 117.3131 122.3669 110.5415 110.5432 108.351 110.1659 108.5985 108.5753 110.5616 110.5678 111.9268 108.7235 107.4633 107.4614 120.8209 122.6783 116.5007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 9 9 9 7 7 11 11 11 8 8 8 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 2 2 4 4 9 9 9 13 13 13 9 9 12 12 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 7 7 7 9 9 8 8 8 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 7 14 15 8 16 17 5 18 19 4 10 6 20 21 22 23 24 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 12 13 12 13 25 26 27 25 26 27 28 29 28 29 -179.9978 -59.4927 60.3354 -179.9956 -59.5214 60.2896 -179.9949 -59.5602 60.3996 0.0032 -179.9457 179.0393 -60.4022 59.3427 60.8668 -61.3801 179.757 -60.8839 178.9012 57.9577 178.5884 58.3736 -62.5699 58.2596 -61.9553 177.1013 -60.8821 178.6482 58.3039 178.588 58.1183 -62.226 58.3381 -62.1316 177.5241 -0.0504 179.9496 179.9999 -0.0002 -60.2829 60.1772 179.948 119.7171 -119.8227 -0.0519 -179.9957 -0.0054 0.0042 179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5476 LenP2D= 17926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.63D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00371 0.00616 0.00798 0.00905 0.01269 0.01393 0.01403 0.01423 0.01426 0.02220 0.02851 0.02884 0.05399 0.05427 0.05438 0.05636 0.05861 0.06034 0.06039 0.06074 0.06143 0.07217 0.07274 0.10018 0.10586 0.11090 0.11118 0.11183 0.11233 0.13163 0.13582 0.13636 0.13665 0.15389 0.15976 0.15998 0.16005 0.16008 0.16036 0.16084 0.16209 0.21477 0.21986 0.22010 0.22061 0.23510 0.24966 0.25003 0.25040 0.25100 0.25366 0.26813 0.30450 0.30691 0.32661 0.33216 0.34099 0.34107 0.34122 0.34160 0.34177 0.34190 0.34206 0.34245 0.34253 0.34277 0.34318 0.34412 0.34560 0.34987 0.35365 0.35584 0.39788 0.41783 0.42117 0.42267 0.42418 0.52001 0.57716 0.90299 RFO step: Lambda=-6.70136381D-08. 1 2 3 0.00184296 0.00000172 0.00000000 0.00000091 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A44 A45 A46 A47 A48 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 2.76300 2.77157 2.81152 2.64534 2.76813 2.75840 2.37528 2.86813 2.10437 2.10248 2.87561 2.10327 2.10092 2.08886 2.08619 2.10486 2.10097 2.83780 2.86196 2.57313 2.10194 2.09960 2.08131 2.08822 2.08726 2.08487 2.06983 2.07014 1.96117 2.01703 1.95898 1.88901 1.91982 1.94014 1.90309 1.92071 1.89088 1.88732 1.91402 1.93734 1.92640 1.90217 1.89674 1.88018 1.89693 1.90484 1.94714 1.93625 1.89773 1.88522 1.91847 1.93770 1.92222 1.90487 1.89546 2.13782 1.93802 2.20735 2.07436 2.04424 2.16458 1.95136 1.94620 1.85484 1.89675 1.90646 1.90735 1.93702 1.93579 1.93305 1.85621 1.89792 1.90173 2.11884 2.10226 2.06208 3.08236 -1.12324 0.97107 2.98495 -1.19679 0.89925 -3.10644 -0.99415 1.07300 0.02199 -3.11994 3.01299 -1.17247 0.92510 1.05742 -1.07006 3.13616 -1.33788 2.86474 0.74600 2.85717 0.77660 -1.34214 0.78542 -1.29515 2.86930 -1.44819 2.73964 0.66031 2.74130 0.64594 -1.43338 0.65955 -1.43581 2.76805 0.00970 -3.13531 -3.13224 0.00593 -1.05941 0.99996 3.11386 2.08585 -2.13797 -0.02407 -3.13762 0.00265 0.00036 3.14063 -0.00002 -0.00001 0.00003 0.00007 -0.00005 0.00005 0.00005 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00018 0.00003 -0.00001 -0.00005 0.00017 -0.00006 0.00004 -0.00002 -0.00008 0.00004 -0.00004 0.00003 0.00000 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00002 0.00007 0.00005 0.00013 -0.00004 0.00005 -0.00020 0.00011 -0.00005 0.00015 -0.00008 0.00003 -0.00021 0.00011 -0.00001 0.00007 0.00006 0.00002 -0.00018 0.00015 -0.00012 0.00017 -0.00006 0.00002 -0.00017 0.00007 -0.00003 -0.00007 0.00008 -0.00001 -0.00009 -0.00004 0.00013 0.00005 0.00002 -0.00002 -0.00010 0.00002 0.00003 -0.00003 -0.00007 0.00000 -0.00009 0.00007 0.00012 0.00006 -0.00012 0.00006 -0.00056 -0.00074 -0.00080 -0.00176 -0.00197 -0.00201 -0.00016 -0.00030 -0.00040 0.00039 0.00020 -0.00136 -0.00150 -0.00156 -0.00055 -0.00047 -0.00051 0.00100 0.00100 0.00117 0.00110 0.00109 0.00126 0.00121 0.00120 0.00137 0.00019 0.00026 0.00036 0.00032 0.00038 0.00049 0.00039 0.00045 0.00055 0.00000 -0.00003 -0.00019 -0.00022 -0.00007 -0.00024 -0.00013 -0.00004 -0.00020 -0.00010 0.00003 0.00004 0.00000 0.00001 -0.00004 0.00000 0.00013 0.00010 -0.00010 0.00013 -0.00003 -0.00004 -0.00001 -0.00001 -0.00007 -0.00005 0.00003 -0.00001 -0.00002 -0.00004 0.00002 -0.00018 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00010 -0.00013 0.00007 -0.00006 -0.00004 0.00008 -0.00003 -0.00002 -0.00007 0.00002 -0.00002 0.00007 0.00003 -0.00003 0.00012 -0.00003 -0.00003 -0.00003 0.00004 -0.00008 -0.00012 0.00006 -0.00005 0.00009 0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00012 -0.00004 0.00012 0.00000 0.00007 -0.00005 0.00003 0.00003 0.00004 -0.00001 -0.00003 -0.00007 -0.00006 0.00014 0.00016 0.00027 0.00018 -0.00099 -0.00094 -0.00098 -0.00070 -0.00067 -0.00080 -0.00030 -0.00022 -0.00042 -0.00035 -0.00039 0.00012 0.00007 0.00008 -0.00009 -0.00012 -0.00002 -0.00011 -0.00014 -0.00005 -0.00011 -0.00014 -0.00005 0.00047 0.00042 0.00038 0.00044 0.00039 0.00035 0.00042 0.00037 0.00033 0.00021 0.00023 0.00030 0.00032 -0.00010 -0.00007 -0.00007 -0.00012 -0.00009 -0.00010 0.00014 -0.00028 0.00016 -0.00025 -0.00007 -0.00001 -0.00004 0.00013 -0.00011 0.00008 0.00014 -0.00010 0.00003 -0.00003 -0.00015 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00020 -0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00008 0.00020 -0.00010 0.00001 -0.00012 0.00007 -0.00007 0.00008 -0.00005 0.00001 -0.00014 0.00014 -0.00004 0.00020 0.00003 -0.00001 -0.00021 0.00019 -0.00020 0.00006 0.00000 -0.00003 -0.00008 0.00013 -0.00007 -0.00007 0.00007 0.00000 -0.00010 -0.00002 0.00012 0.00002 -0.00011 -0.00006 0.00002 0.00003 0.00010 -0.00007 -0.00004 0.00003 -0.00005 0.00005 0.00008 -0.00001 -0.00018 0.00019 -0.00040 -0.00048 -0.00062 -0.00275 -0.00290 -0.00298 -0.00085 -0.00097 -0.00119 0.00008 -0.00002 -0.00177 -0.00184 -0.00195 -0.00043 -0.00040 -0.00043 0.00092 0.00088 0.00114 0.00099 0.00095 0.00121 0.00110 0.00106 0.00132 0.00066 0.00068 0.00074 0.00076 0.00078 0.00084 0.00081 0.00083 0.00088 0.00021 0.00020 0.00010 0.00010 -0.00017 -0.00031 -0.00020 -0.00016 -0.00030 -0.00020 0.00017 -0.00023 0.00016 -0.00024 2.76293 2.77156 2.81148 2.64547 2.76802 2.75848 2.37542 2.86803 2.10440 2.10245 2.87545 2.10326 2.10091 2.08888 2.08617 2.10487 2.10097 2.83760 2.86195 2.57314 2.10191 2.09958 2.08127 2.08821 2.08726 2.08483 2.06980 2.07013 1.96117 2.01700 1.95890 1.88921 1.91972 1.94015 1.90297 1.92078 1.89082 1.88740 1.91397 1.93735 1.92626 1.90232 1.89670 1.88038 1.89695 1.90484 1.94694 1.93644 1.89753 1.88527 1.91846 1.93767 1.92214 1.90501 1.89538 2.13775 1.93809 2.20735 2.07426 2.04422 2.16470 1.95139 1.94610 1.85478 1.89677 1.90649 1.90745 1.93695 1.93575 1.93308 1.85616 1.89797 1.90181 2.11883 2.10208 2.06227 3.08196 -1.12371 0.97045 2.98220 -1.19969 0.89627 -3.10730 -0.99512 1.07180 0.02207 -3.11996 3.01122 -1.17432 0.92314 1.05698 -1.07046 3.13573 -1.33696 2.86562 0.74714 2.85816 0.77755 -1.34093 0.78652 -1.29409 2.87062 -1.44753 2.74032 0.66105 2.74206 0.64672 -1.43255 0.66035 -1.43498 2.76894 0.00990 -3.13511 -3.13214 0.00603 -1.05958 0.99965 3.11365 2.08568 -2.13826 -0.02426 -3.13745 0.00241 0.00052 3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.005742 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.768699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 5 6 7 9 8 11 9 7 14 15 8 16 17 18 19 20 21 10 12 13 22 23 24 25 26 27 28 29 1.4621 1.4667 1.4878 1.3999 1.4648 1.4597 1.2569 1.5177 1.1136 1.1126 1.5217 1.113 1.1118 1.1054 1.104 1.1138 1.1118 1.5017 1.5145 1.3616 1.1123 1.1111 1.1014 1.105 1.1045 1.1033 1.0953 1.0955 -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 = -0.0001|-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 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 A44 A45 A46 A47 A48 5 7 8 1 1 1 7 7 14 1 1 1 8 8 16 2 2 2 5 5 18 3 3 3 6 6 20 2 2 4 9 9 12 3 3 3 22 22 23 10 10 10 25 25 26 10 10 28 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 6 9 11 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 4 10 10 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 112.3669 115.5671 112.2411 108.2325 109.9976 111.162 109.039 110.0486 108.3396 108.1355 109.6654 111.0011 110.3744 108.9866 108.6753 107.7264 108.6858 109.1395 111.5631 110.939 108.7317 108.015 109.9202 111.0218 110.1352 109.1411 108.6017 122.4882 111.0402 126.4716 118.8521 117.1261 124.0215 111.8049 111.5092 106.2744 108.6759 109.2322 109.2834 110.9831 110.9126 110.7556 106.3531 108.743 108.9611 121.4009 120.4509 118.1482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 9 9 9 7 7 11 11 11 8 8 8 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 2 2 4 4 9 9 9 13 13 13 9 9 12 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 7 7 7 9 9 8 8 8 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 7 14 15 8 16 17 5 18 19 4 10 6 20 21 22 23 24 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 12 13 12 13 25 26 27 25 26 27 28 29 28 176.6064 -64.3568 55.6385 171.0252 -68.5707 51.5234 -177.9861 -56.9604 61.4782 1.2597 -178.7593 172.6319 -67.1779 53.0041 60.5855 -61.31 179.6887 -76.6547 164.1374 42.7426 163.7039 44.4961 -76.8988 45.0014 -74.2065 164.3986 -82.9752 156.9696 37.8331 157.0648 37.0097 -82.1269 37.7894 -82.2657 158.5977 0.5556 -179.6401 -179.4644 0.34 -60.6999 57.2935 178.4109 119.5101 -122.4964 -1.379 -179.7724 0.1517 0.0208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,11,8,6,5,7,10,9,4,3,1,2/CRV:1.3,8.3,9.3,10.1/rA:29OOOO1CCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2s4;s9;s3;s10;s10;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803579 0.000000 2.797810 5.296896 0.000000 4.773227 2.301826 6.994562 0.000000 1.422579 2.401340 4.108874 4.206510 0.000000 1.420624 4.112166 2.394001 6.169368 2.349952 0.000000 2.394056 1.431564 4.970814 2.714746 1.516683 3.679047 0.000000 2.392512 4.972987 1.422471 6.987211 3.679597 1.516667 4.781846 0.000000 4.068197 1.360932 6.357103 1.222891 3.661707 5.424762 2.364442 6.180358 0.000000 4.876753 2.329895 6.963521 2.404245 4.715370 6.125354 3.661579 6.672316 1.489501 0.000000 4.100772 6.386386 1.420786 8.009616 5.468087 3.679122 6.230003 2.350081 7.342441 7.771119 0.000000 4.663057 2.701482 6.591773 3.732392 4.748880 5.685332 4.127300 6.076664 2.591386 1.497965 7.298797 0.000000 6.152663 3.560597 8.128545 2.804624 5.961605 7.433735 4.772058 7.931629 2.418841 1.341210 8.858881 2.488739 0.000000 2.070129 3.351355 4.277177 4.821931 1.095443 2.605764 2.151805 4.000746 4.494977 5.680656 5.692771 5.821299 6.872449 0.000000 2.057673 2.639248 4.729006 4.616463 1.096209 2.596953 2.150232 3.987725 3.928818 4.788992 6.047576 4.618505 6.069677 1.788822 0.000000 2.068784 4.279578 3.342981 6.478896 2.605795 1.095603 4.000396 2.151460 5.633419 6.209378 4.490262 5.604462 7.548085 2.967987 2.368736 0.000000 2.056704 4.734306 2.634700 6.608856 2.596917 1.096224 3.987615 2.150367 6.022932 6.899817 3.971074 6.610583 8.186221 2.368720 2.968128 1.788396 0.000000 3.344098 2.074269 5.962259 2.687309 2.153057 4.491553 1.095575 5.729016 2.644852 4.008694 7.262814 4.645144 4.981000 2.476266 2.497260 4.683065 4.664812 0.000000 2.632921 2.061663 4.745119 2.685835 2.151310 3.965308 1.096117 4.877036 2.635287 3.994512 5.942092 4.627621 4.968551 2.501173 3.058059 4.537710 4.164128 1.793307 0.000000 3.342184 5.963234 2.068899 8.030701 4.491540 2.152922 5.728600 1.095458 7.208715 7.672264 2.611656 6.983943 8.947621 4.683659 4.663615 2.474069 2.498471 6.612465 5.875360 0.000000 2.633327 4.747312 2.057969 6.806861 3.966754 2.150355 4.879135 1.096242 5.879129 6.137140 2.589597 5.375055 7.369051 4.538877 4.163256 2.497306 3.057661 5.876638 5.039440 1.788453 0.000000 4.749663 7.212920 2.075405 8.956044 6.079229 4.021869 7.012252 2.625095 8.250984 8.668169 1.094327 8.095748 9.799037 6.225898 6.553581 4.697392 4.205965 8.009638 6.807474 2.407214 2.978343 0.000000 4.270039 6.230313 2.075417 7.861569 5.688371 4.013673 6.321795 2.629165 7.103678 7.330553 1.094317 6.745107 8.368881 6.103933 6.192865 4.701719 4.553646 7.396934 6.086415 3.006799 2.387050 1.794648 0.000000 4.681947 6.833840 2.047490 8.212260 5.982850 4.441186 6.594928 3.286686 7.676721 8.177320 1.093357 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7.845206 10.309708 8.796946 9.747216 3.472828 3.473826 2.395434 0.000000 6.614984 3.965425 8.611587 2.520462 6.303924 7.966288 4.955965 8.534941 2.642471 2.132385 9.384489 3.491740 1.084888 7.106283 6.513789 8.159996 8.619378 5.023867 5.015014 9.581711 8.067182 10.364030 8.968166 9.611796 4.133725 4.134220 3.711910 1.845705 0.000000 1.2751573 0.2949741 0.2700953 -9.95123 -9.94669 -9.94147 -9.93968 -9.92777 -9.91754 -9.89518 -9.88455 -1.02760 -0.96251 -0.94732 -0.94193 -0.74456 -0.71802 -0.68025 -0.62352 -0.61588 -0.59439 -0.54803 -0.53577 -0.50102 -0.46793 -0.45167 -0.44052 -0.43309 -0.42041 -0.41045 -0.40728 -0.40390 -0.37973 -0.37844 -0.37067 -0.36099 -0.34276 -0.34237 -0.33902 -0.32775 -0.31857 -0.29460 -0.26821 -0.25861 -0.25483 -0.23250 -0.22397 -0.20609 -0.19646 -0.07201 0.04086 0.05426 0.07138 0.08528 0.09291 0.10520 0.10927 0.11672 0.12239 0.12883 0.14121 0.14668 0.15792 0.15930 0.17198 0.17241 0.18271 0.18639 0.18840 0.18938 0.19515 0.19701 0.20188 0.21258 0.22378 0.22713 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85943 0.94062 0.90230 1.03527 1.13825 1.27697 0.19478 0.33167 0.41916 1.13231 0.85931 0.94872 0.88099 1.08436 1.14414 1.22922 0.22527 0.30808 0.41537 1.13230 0.85947 0.94169 0.89006 1.27415 1.13840 1.03569 0.40227 0.32894 0.23911 1.13246 0.85922 0.97341 0.83830 1.19878 1.15674 1.04829 0.39329 0.34704 0.28421 1.17432 0.81414 0.74745 0.58727 0.86183 0.81611 0.94995 0.05415 0.09108 0.16201 1.17433 0.81414 0.74929 0.58002 0.77986 0.93693 0.91018 0.03131 0.12523 0.14580 1.17430 0.81414 0.74814 0.59795 0.88036 0.80309 0.94685 0.07497 0.08464 0.15818 1.17434 0.81415 0.74842 0.58673 0.94821 0.93503 0.73891 0.15854 0.13320 0.03288 1.17452 0.81391 0.80694 0.20484 0.80127 0.87867 0.81562 0.11588 0.10349 0.11852 1.17442 0.81399 0.76562 0.33952 0.90336 0.84239 0.84190 -0.01924 0.00461 0.00108 1.17430 0.81432 0.75135 0.64096 0.89788 0.80266 0.96492 0.14777 0.09921 0.21387 1.17416 0.81428 0.72645 0.71324 0.93335 0.91576 0.89956 0.20496 0.19600 0.18267 1.17442 0.81414 0.75763 0.62837 0.89709 0.87817 0.84785 0.14873 0.25964 0.25015 0.51955 0.29073 0.51992 0.28683 0.52065 0.30104 0.51928 0.28219 0.51525 0.26832 0.51314 0.24264 0.52077 0.29985 0.51875 0.28038 0.52028 0.28455 0.51949 0.27776 0.51769 0.24522 0.51103 0.25485 0.50984 0.24241 0.51394 0.27123 0.51845 0.25543 0.51280 0.22977 2.6433 -0.6054 -3.3035 4.2739 -72.8151 -69.1384 -79.4255 2.5022 0.5384 -2.9725 0.9779 4.6546 -5.6325 2.5022 0.5384 -2.9725 30.1058 14.6941 5.0774 4.4004 -48.4990 -22.1252 7.0478 -0.8788 -0.4425 -3.7274 -3931.0160 -813.2481 -392.7822 -0.0012 -10.5472 8.6953 2.3971 15.8269 -12.8459 -770.3900 -773.6508 -210.6365 -50.4316 31.2002 0.8291 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 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,11,8,6,5,7,10,9,4,3,1,2/CRV:1.3,8.3,9.3,10.1/rA:29OOOO1CCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2s4;s9;s3;s10;s10;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987384 0.000000 3.052737 5.967210 0.000000 4.861293 2.330167 7.569499 0.000000 1.462116 2.427372 4.261920 4.220591 0.000000 1.466652 4.263020 2.416619 6.283084 2.433291 0.000000 2.414529 1.487792 5.251298 2.731782 1.517748 3.747885 0.000000 2.419922 5.240380 1.464831 7.136127 3.743751 1.521705 4.827201 0.000000 4.260799 1.399854 7.119305 1.256943 3.722451 5.605385 2.443514 6.469653 0.000000 5.167356 2.392515 7.982034 2.465564 4.808231 6.377025 3.766816 7.137306 1.501697 0.000000 4.274197 7.026706 1.459682 8.497881 5.585952 3.739973 6.418039 2.427969 8.068670 8.839789 0.000000 4.999677 2.735193 7.727997 3.786962 4.829510 5.954854 4.219108 6.663258 2.596858 1.514483 8.570905 0.000000 6.439470 3.637784 9.186653 2.876739 6.063341 7.696106 4.881066 8.400882 2.444134 1.361641 9.972523 2.540733 0.000000 2.119308 3.380490 4.253810 4.830659 1.113583 2.733354 2.155531 4.047136 4.556244 5.765861 5.644926 5.893491 6.963194 0.000000 2.133108 2.557087 4.893690 4.594987 1.112587 2.681989 2.167761 4.123565 3.900293 4.756911 6.242682 4.539527 6.060438 1.804879 0.000000 2.118616 4.325269 3.359509 6.541394 2.763994 1.113005 4.100514 2.175701 5.702598 6.278266 4.572510 5.631276 7.632357 3.228607 2.548384 0.000000 2.134436 4.873379 2.487969 6.762551 2.650036 1.111759 4.078191 2.156946 6.217448 7.134229 3.927023 6.818471 8.444074 2.478765 2.934182 1.807546 0.000000 3.376860 2.118762 6.109938 2.644766 2.181422 4.589371 1.105377 5.777104 2.689317 4.086454 7.328374 4.732291 5.050739 2.419237 2.622836 4.899863 4.728932 0.000000 2.550316 2.123508 4.978490 2.727133 2.172528 3.977987 1.103962 4.780631 2.728762 4.100007 5.996437 4.709346 5.081061 2.618630 3.080959 4.558306 4.320281 1.795648 0.000000 3.361026 6.079747 2.120891 8.097971 4.577381 2.173282 5.767946 1.113843 7.345055 7.893143 2.751230 7.247173 9.179571 4.860782 4.755390 2.386586 2.653573 6.694752 5.823864 0.000000 2.494392 4.921510 2.133123 6.741493 3.939230 2.158965 4.745505 1.111785 6.028052 6.560191 2.655697 6.068095 7.766504 4.472741 4.350994 2.657351 3.052497 5.792671 4.600817 1.807416 0.000000 4.942414 7.738898 2.138701 9.367240 6.271393 4.147466 7.226575 2.724188 8.838041 9.505872 1.112298 9.082589 10.672602 6.360364 6.787801 4.786111 4.339239 8.156141 6.907934 2.579650 3.017121 0.000000 4.307295 6.772407 2.134103 8.120368 5.696969 4.063848 6.317450 2.724855 7.689471 8.368909 1.111062 8.129514 9.425988 5.922791 6.392042 4.863955 4.488689 7.293565 5.797670 3.187328 2.475965 1.806413 0.000000 4.919073 7.653256 2.060286 8.941837 6.109190 4.473835 6.883114 3.349372 8.648327 9.534705 1.101382 9.394923 10.630100 6.001731 6.862752 5.400690 4.449910 7.707960 6.366221 3.715622 3.660907 1.804804 1.804366 0.000000 4.874695 2.707133 7.711264 4.103734 4.505029 5.694373 4.100492 6.590328 2.899758 2.171023 8.687633 1.105037 3.259610 5.526270 3.986463 5.232424 6.472937 4.506437 4.817703 7.103848 6.155159 9.154353 8.379322 9.519969 0.000000 4.334510 2.667860 6.853610 4.079236 4.470294 5.225759 4.044737 5.760892 2.874488 2.169755 7.608747 1.104532 3.274353 5.576847 4.286496 4.944485 6.178941 4.783572 4.409731 6.328870 5.083195 8.086328 7.129472 8.469366 1.768729 0.000000 6.021910 3.829620 8.640110 4.619461 5.916379 6.905342 5.315908 7.521274 3.524853 2.166820 9.401942 1.103265 2.669190 6.986104 5.580679 6.513056 7.809834 5.799738 5.768494 8.030822 6.859474 9.857567 8.901709 10.264328 1.794933 1.796967 0.000000 7.255142 4.536414 9.954029 3.972026 6.954788 8.434751 5.867599 9.079552 3.465267 2.146599 10.685411 2.798080 1.095307 7.902868 6.861394 8.279343 9.243332 6.077666 6.096989 9.786314 8.387529 11.323821 10.095313 11.398648 3.556895 3.583264 2.467312 0.000000 6.812055 4.000901 9.523151 2.544919 6.350957 8.159160 5.007443 8.880003 2.630916 2.136829 10.306601 3.532562 1.095469 7.141106 6.476728 8.213378 8.827879 5.024299 5.077612 9.738551 8.276036 11.087888 9.758255 10.871740 4.176876 4.186879 3.760834 1.879320 0.000000 1.5142462 0.2451575 0.2367942 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= 156 157 157 158 158 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5374 LenP2D= 17449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.78D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 156 156 156 156 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.288007583014 -652.378141210648 -0.090133627634 -652.451929734995 -0.073788524347 -651.957430252994 0.494499482000 -652.515533454176 -0.558103201181 -652.553815065727 -0.038281611552 -652.561166434848 -0.007351369120 -652.561539921456 -0.000373486609 -652.561546606428 -0.000006684972 -652.561548041862 -0.000001435433 -652.561646383857 -0.000098341996 -652.561646476799 -0.000000092942 -652.561646458556 0.000000018243 -652.561646520074 -0.000000061518 -652.561646524258 -0.000000004185 -652.561646524501 -0.000000000242 -652.561646524515 -0.000000000014 -652.561646524534 -0.000000000020 -652.561646525 18 6.504896881979e+02 -3.146087182718e+03 1.033762924149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03994754e+00 -2.38175849e-01 -1.29969986e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009740148 -0.020260013 0.015283630 0.009490776 -0.006765199 -0.017595778 -0.004517958 0.019930990 0.019367066 -0.013821452 0.032624133 0.035806697 -0.013599376 -0.000888285 -0.001627387 0.013750151 -0.004814515 0.002029225 0.019214051 0.015548508 0.007756220 -0.009695650 0.004351758 -0.006594416 -0.005923910 -0.036860630 -0.025978295 0.003912376 -0.001576654 -0.003965725 0.004516858 -0.006084457 0.008596418 0.002064402 -0.002406346 -0.002844006 -0.016778756 -0.007286269 0.005166430 0.002078085 0.012244694 0.003068818 -0.003322919 0.005609141 -0.011590019 0.001786710 0.001429687 -0.012883621 0.008909463 0.008769388 0.000728913 -0.003535847 0.006623230 0.001974757 0.000316523 0.002334361 0.006437338 0.009079342 0.000586890 -0.009948757 -0.005584553 -0.008114903 -0.007545700 0.011278971 -0.004339286 -0.005422310 -0.002655429 -0.011697566 -0.003425190 -0.000091177 0.001354583 0.005588276 0.004881487 0.003438554 -0.004539077 0.007437828 0.000712420 -0.000536515 -0.005054225 -0.003883044 0.000058975 -0.003170934 -0.005914298 -0.002670622 -0.001224691 0.005333128 0.005304656 0.036860630 0.010773929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.577342663112 -652.577359669503 -0.000017006390 -652.577359102548 0.000000566955 -652.577359796275 -0.000000693727 -652.577359809216 -0.000000012941 -652.577359815692 -0.000000006476 -652.577359815963 -0.000000000271 -652.577359815964 -0.000000000001 -652.577359815982 -0.000000000018 -652.577359816 9 6.495147984632e+02 -3.098621946201e+03 1.010733148056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.801940 -18.761420 -18.758285 -18.752258 -10.022057 -9.954909 -9.951123 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13240 0.85936 0.94634 0.91627 1.04122 1.13113 1.23599 0.23749 0.35046 0.41536 1.13241 0.85925 0.95181 0.90237 1.04290 1.17022 1.20003 0.22484 0.37456 0.41122 1.13241 0.85938 0.94745 0.90571 1.18510 1.11431 1.10717 0.34834 0.37970 0.29422 1.13253 0.85916 0.97573 0.85538 1.23406 1.10168 1.04009 0.42873 0.36385 0.26297 1.17439 0.81418 0.74542 0.60886 0.84736 0.80638 0.94257 0.06297 0.09507 0.15176 1.17441 0.81417 0.74805 0.60168 0.78451 0.93579 0.87101 0.05141 0.12785 0.13131 1.17440 0.81413 0.74944 0.61581 0.83832 0.84952 0.90388 0.06389 0.12685 0.13155 1.17442 0.81418 0.74705 0.60775 0.88181 0.90858 0.79798 0.12014 0.13113 0.07580 1.17464 0.81392 0.80710 0.25756 0.79527 0.81960 0.82884 0.10835 0.12793 0.09603 1.17446 0.81404 0.76465 0.36173 0.89588 0.81045 0.85716 -0.02261 0.07080 -0.06779 1.17437 0.81436 0.74880 0.65842 0.88103 0.83333 0.91462 0.15811 0.13605 0.17850 1.17420 0.81431 0.72485 0.72595 0.93234 0.91860 0.87932 0.21057 0.21008 0.16554 1.17446 0.81417 0.75793 0.63757 0.89352 0.82005 0.88739 0.14340 0.25392 0.25053 0.51160 0.29591 0.51056 0.29335 0.51314 0.30289 0.50991 0.28406 0.50991 0.27026 0.50766 0.24148 0.51306 0.30603 0.50949 0.28149 0.51250 0.29138 0.51209 0.28147 0.51398 0.25221 0.50665 0.25708 0.50590 0.24783 0.51037 0.27665 0.51299 0.25920 0.50734 0.23791 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 26 27 28 29 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.266018 -0.269600 -0.273780 -0.254185 -0.248967 -0.240192 -0.267783 -0.258833 0.170762 0.341219 -0.497596 -0.755760 -0.632936 0.192491 0.196090 0.183969 0.206035 0.219832 0.250857 0.180916 0.209014 0.196118 0.206446 0.233809 0.236272 0.246271 0.212986 0.227808 0.254753 0.00000 7.07769361e-01 -4.03067804e-01 -1.21931301e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7990 -1.0245 -3.0992 3.7270 -72.6774 -71.4573 -78.7961 -0.2069 3.4836 -1.9817 1.6329 2.8529 -4.4858 -0.2069 3.4836 -1.9817 1.2844 21.8004 2.9425 0.8362 -63.4927 -17.4587 12.7990 -0.6385 0.6944 -6.6012 -4695.2196 -594.3544 -479.0803 -79.5893 -7.8812 -19.8012 -31.2618 -60.0241 -46.0606 -884.4660 -899.6754 -182.5514 -44.6737 -6.1169 -0.5206 0 -652.5773598 4.723E-9 2.448E-5 1.2140226,2.1210848,-3.3351074,-0.1538059,2.5899601,-1.4733497 C01 [X(C9H16O4)] 0.7077694 -0.4030678 -1.219313 @ -0.000009511 0.000012439 -0.000035526 0.000033124 0.000006359 -0.000045797 -0.000048447 0.000035757 -0.000052146 -0.000014784 0.000020151 0.000042328 -0.000015656 -0.000012452 0.000035620 0.000032888 -0.000015696 0.000027157 0.000050309 0.000005895 -0.000007856 -0.000006681 0.000034342 0.000021318 -0.000065891 -0.000093791 -0.000033687 0.000028543 0.000035848 0.000031514 0.000038403 -0.000069186 0.000025522 -0.000001124 -0.000010578 -0.000002167 -0.000049127 -0.000002421 -0.000000633 0.000005473 -0.000002305 0.000001082 0.000007940 0.000001760 0.000009563 -0.000000960 -0.000008196 0.000010674 -0.000012947 0.000009261 -0.000014315 0.000003473 -0.000000952 0.000002019 -0.000019394 0.000010254 0.000001716 -0.000000862 0.000007657 0.000000350 0.000014195 -0.000007927 -0.000004144 -0.000009829 0.000011526 0.000002005 -0.000000924 0.000016061 -0.000011481 -0.000005845 0.000003104 -0.000016017 -0.000001661 0.000001870 0.000006714 -0.000001443 0.000004607 0.000000044 0.000007109 0.000007141 0.000004644 0.000019527 -0.000000302 -0.000001623 0.000024101 -0.000000227 0.000003125 172.09389999999996 AuxInfo=1/0/N:13,12,11,8,6,5,7,10,9,4,3,1,2/CRV:1.3,8.3,9.3,10.1/rA:29OOOO1CCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2s4;s9;s3;s10;s10;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000170752 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,12,11,8,6,5,7,10,9,4,3,1,2/CRV:1.3,8.3,9.3,10.1/rA:29OOOO1CCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2s4;s9;s3;s10;s10;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13718.inp" -scrdir="/scratch/" chk=000170752-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 000170752 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0.000033 0.101728 0.032097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.655234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.7966482735 162 376 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,11,8,6,5,7,10,9,4,3,1,2/CRV:1.3,8.3,9.3,10.1/rA:29OOOO1CCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2s4;s9;s3;s10;s10;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987384 0.000000 3.052737 5.967210 0.000000 4.861292 2.330167 7.569498 0.000000 1.462116 2.427372 4.261920 4.220591 0.000000 1.466651 4.263019 2.416619 6.283083 2.433290 0.000000 2.414529 1.487792 5.251298 2.731781 1.517748 3.747885 0.000000 2.419922 5.240379 1.464831 7.136126 3.743751 1.521705 4.827201 0.000000 4.260799 1.399853 7.119305 1.256943 3.722450 5.605384 2.443514 6.469653 0.000000 5.167356 2.392515 7.982034 2.465564 4.808231 6.377024 3.766816 7.137305 1.501697 0.000000 4.274197 7.026706 1.459683 8.497881 5.585953 3.739973 6.418040 2.427970 8.068670 8.839789 0.000000 4.999677 2.735193 7.727997 3.786963 4.829510 5.954854 4.219108 6.663258 2.596858 1.514483 8.570905 0.000000 6.439470 3.637784 9.186652 2.876740 6.063341 7.696105 4.881067 8.400882 2.444134 1.361641 9.972523 2.540733 0.000000 2.119308 3.380490 4.253810 4.830659 1.113583 2.733354 2.155531 4.047136 4.556244 5.765861 5.644926 5.893491 6.963194 0.000000 2.133108 2.557087 4.893690 4.594986 1.112587 2.681989 2.167762 4.123565 3.900293 4.756911 6.242682 4.539528 6.060438 1.804879 0.000000 2.118616 4.325269 3.359509 6.541394 2.763994 1.113005 4.100515 2.175701 5.702598 6.278267 4.572510 5.631276 7.632357 3.228607 2.548384 0.000000 2.134436 4.873379 2.487969 6.762550 2.650035 1.111760 4.078190 2.156946 6.217448 7.134229 3.927024 6.818471 8.444074 2.478765 2.934182 1.807547 0.000000 3.376860 2.118763 6.109937 2.644766 2.181422 4.589371 1.105377 5.777104 2.689318 4.086455 7.328374 4.732292 5.050740 2.419237 2.622836 4.899863 4.728931 0.000000 2.550315 2.123508 4.978490 2.727133 2.172527 3.977986 1.103962 4.780630 2.728762 4.100007 5.996437 4.709347 5.081061 2.618630 3.080959 4.558306 4.320280 1.795648 0.000000 3.361025 6.079747 2.120891 8.097971 4.577380 2.173282 5.767946 1.113843 7.345054 7.893142 2.751231 7.247172 9.179570 4.860781 4.755390 2.386585 2.653573 6.694752 5.823864 0.000000 2.494392 4.921510 2.133122 6.741493 3.939230 2.158964 4.745505 1.111784 6.028052 6.560191 2.655696 6.068096 7.766504 4.472741 4.350994 2.657351 3.052497 5.792671 4.600817 1.807415 0.000000 4.942414 7.738898 2.138701 9.367240 6.271393 4.147466 7.226575 2.724188 8.838040 9.505871 1.112297 9.082589 10.672602 6.360364 6.787801 4.786111 4.339239 8.156141 6.907933 2.579651 3.017120 0.000000 4.307295 6.772407 2.134104 8.120369 5.696969 4.063848 6.317450 2.724855 7.689472 8.368909 1.111062 8.129515 9.425988 5.922791 6.392042 4.863956 4.488689 7.293565 5.797670 3.187329 2.475966 1.806412 0.000000 4.919073 7.653256 2.060286 8.941837 6.109190 4.473835 6.883113 3.349372 8.648327 9.534704 1.101382 9.394923 10.630100 6.001732 6.862752 5.400689 4.449910 7.707960 6.366221 3.715622 3.660906 1.804803 1.804365 0.000000 4.874695 2.707133 7.711264 4.103734 4.505029 5.694373 4.100492 6.590328 2.899758 2.171023 8.687633 1.105037 3.259610 5.526270 3.986463 5.232424 6.472937 4.506437 4.817703 7.103848 6.155160 9.154354 8.379322 9.519969 0.000000 4.334510 2.667860 6.853610 4.079236 4.470294 5.225759 4.044737 5.760892 2.874488 2.169755 7.608747 1.104532 3.274353 5.576847 4.286497 4.944485 6.178941 4.783573 4.409731 6.328869 5.083195 8.086328 7.129472 8.469365 1.768730 0.000000 6.021910 3.829620 8.640110 4.619461 5.916380 6.905342 5.315908 7.521274 3.524854 2.166820 9.401942 1.103266 2.669190 6.986104 5.580680 6.513057 7.809835 5.799739 5.768495 8.030822 6.859475 9.857567 8.901710 10.264328 1.794934 1.796967 0.000000 7.255142 4.536414 9.954030 3.972027 6.954788 8.434751 5.867599 9.079552 3.465268 2.146599 10.685411 2.798080 1.095307 7.902868 6.861394 8.279344 9.243332 6.077667 6.096989 9.786314 8.387529 11.323821 10.095314 11.398648 3.556895 3.583264 2.467312 0.000000 6.812055 4.000901 9.523151 2.544920 6.350957 8.159160 5.007443 8.880003 2.630916 2.136830 10.306601 3.532562 1.095470 7.141106 6.476728 8.213378 8.827879 5.024300 5.077612 9.738551 8.276037 11.087888 9.758256 10.871740 4.176876 4.186879 3.760834 1.879320 0.000000 C9H16O4 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 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,11,8,6,5,7,10,9,4,3,1,2/CRV:1.3,8.3,9.3,10.1/rA:29OOOO1CCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2s4;s9;s3;s10;s10;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5142461 0.2451575 0.2367942 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5374 LenP2D= 17449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.78D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 155 155 155 155 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.317502332796 -652.397369115275 -0.079866782479 -652.438902692581 -0.041533577306 -652.075803206380 0.363099486201 -652.547925507259 -0.472122300878 -652.574235010656 -0.026309503397 -652.577024166115 -0.002789155459 -652.577165164990 -0.000140998876 -652.577177198583 -0.000012033593 -652.577182553065 -0.000005354482 -652.577356577328 -0.000174024263 -652.577356724481 -0.000000147153 -652.577356703219 0.000000021261 -652.577356734111 -0.000000030892 -652.577356738766 -0.000000004655 -652.577356739017 -0.000000000250 -652.577356739038 -0.000000000022 -652.577356739039 0.000000000000 -652.577356739 18 6.495148898056e+02 -3.098622125556e+03 1.010733230738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340067. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.79D+02 7.34D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 5.50D+01 2.21D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 1.62D-01 4.74D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 3.86D-05 8.61D-04. 44 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 2.23D-09 7.06D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 4.80D-13 9.98D-08. 1 vectors produced by pass 6 Test12= 6.29D-15 1.11D-09 XBig12= 1.58D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.293 6.455 102.411 11.951 -5.213 94.176 214.013 10.227 168.254 35.157 -16.534 156.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1037.800S Wed Sep 6 01:37:09 2017 -18.80194 -18.76142 -18.75828 -18.75226 -10.02206 -9.95491 -9.95112 -9.94516 -9.94374 -9.93323 -9.92972 -9.90610 -9.89318 -1.00208 -0.93874 -0.92578 -0.92025 -0.74065 -0.71182 -0.67407 -0.62597 -0.60908 -0.58695 -0.54343 -0.53745 -0.49182 -0.45981 -0.44319 -0.43835 -0.42109 -0.41026 -0.40160 -0.40051 -0.39557 -0.37724 -0.37401 -0.36949 -0.34840 -0.34647 -0.34122 -0.33570 -0.33228 -0.32265 -0.29733 -0.27070 -0.26222 -0.25367 -0.23508 -0.22253 -0.20835 -0.19710 -0.08179 0.02877 0.05000 0.05346 0.06576 0.08556 0.09111 0.10486 0.10821 0.11473 0.11900 0.12593 0.13967 0.14960 0.15136 0.15987 0.16035 0.17483 0.17876 0.18056 0.18138 0.18793 0.19599 0.20266 0.20929 0.21349 0.22487 0.22889 0.24112 0.24512 0.25000 0.26584 0.27476 0.28303 0.29337 0.30423 0.31451 0.32345 0.32783 0.33116 0.33539 0.34528 0.34964 0.36872 0.37259 0.38450 0.39865 0.42467 0.44244 0.44957 0.47335 0.47704 0.49734 0.50753 0.54990 0.56533 0.59859 0.61666 0.69660 0.71196 0.72629 0.76873 0.80429 0.81493 0.83329 0.84139 0.85736 0.86446 0.88356 0.89688 0.92439 0.92697 0.93484 0.94818 0.96640 0.98212 0.98736 1.01658 1.03271 1.04044 1.04986 1.07523 1.09188 1.09815 1.11657 1.12666 1.14349 1.16626 1.21229 1.21950 1.23789 1.29956 1.33731 1.36397 1.66028 1.71588 1.76233 1.78575 22.32221 22.46502 22.50339 22.52899 22.54281 22.57954 22.62090 22.62632 22.68811 41.51486 41.51901 41.53545 41.55890 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 26 27 28 29 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.266046 -0.269527 -0.273789 -0.254164 -0.248956 -0.240155 -0.267783 -0.258798 0.170650 0.341324 -0.497588 -0.755812 -0.632950 0.192495 0.196094 0.183972 0.206008 0.219823 0.250857 0.180899 0.209014 0.196105 0.206439 0.233816 0.236271 0.246271 0.212990 0.227795 0.254745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.266046 -0.269527 -0.273789 -0.254164 0.139633 0.149825 0.202898 0.131115 0.170650 0.341324 0.138771 -0.060279 -0.150411 0.00000 -6.57237222e-01 8.90984432e-01 -9.61527319e-01 1.46293265e+02 6.45458537e+00 1.02411466e+02 1.19505083e+01 -5.21336794e+00 9.41763962e+01 -8.6997 -2.4123 -0.0007 -0.0007 -0.0006 8.3919 15.9595 17.8867 36.0396 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 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