Gaussian 09 GINC-KIMIK2034 CBGUSER 000274450 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:12,11,10,6,8,5,7,9,13,4,1,2,3/CRV:1.3,2.3,3.3,7.3,8.3,9.3,11.1,13.1/rA:22O1OO1NCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s6s7;s4;s7;s10s11;s2s3s8;s5;s6;s6;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12107.inp" -scrdir="/scratch/" chk=000274450.chk nprocshared=4 mem=7GB #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 000274450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 9 13 22 13 5 7 10 6 8 14 9 15 16 9 11 13 17 18 12 19 12 20 21 1.2025 1.3739 0.9972 1.2071 1.4863 1.4162 1.3809 1.5506 1.5383 1.123 1.5438 1.1067 1.1044 1.4636 1.394 1.4976 1.1161 1.1152 1.4083 1.0743 1.422 1.0739 1.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 7 4 4 4 6 6 8 5 5 5 9 9 15 4 4 9 5 5 5 13 13 17 1 1 6 4 4 12 7 7 12 10 10 11 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 7 10 10 6 8 14 8 14 14 9 15 16 15 16 16 9 11 11 13 17 18 17 18 18 6 7 7 12 19 19 12 20 20 11 21 21 3 8 8 112.8516 113.6381 136.827 109.5265 102.5825 110.4044 109.826 113.1414 111.0432 109.6437 108.0485 111.4093 112.8962 109.5972 109.7843 105.0694 109.6368 107.7714 142.584 111.0275 111.2764 110.9083 110.7062 108.8761 103.8037 124.2968 129.6894 106.0138 106.8467 123.9513 129.1988 106.9164 126.4748 126.6086 108.9382 125.461 125.6005 120.4488 109.5427 130.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 22 22 7 7 7 10 10 10 5 5 10 10 5 5 7 7 4 4 4 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 5 5 15 15 16 16 4 4 11 11 4 4 9 9 5 5 17 17 18 18 4 4 19 19 7 7 20 20 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 3 8 6 8 14 6 8 14 9 11 9 11 12 19 12 19 9 15 16 9 15 16 9 15 16 13 17 18 13 17 18 13 17 18 1 7 1 7 1 7 1 6 1 6 12 20 12 20 2 3 2 3 2 3 11 21 11 21 10 21 10 21 -0.4592 178.894 -2.592 118.249 -120.7276 178.6198 -60.5392 60.4841 1.3546 -179.4195 -179.525 -0.2992 179.0896 -1.5156 0.2674 179.6622 2.7912 -117.6513 124.3965 -116.1477 123.4099 5.4576 120.0632 -0.3793 -118.3315 168.3581 -67.8482 47.1671 -77.3272 46.4665 161.4818 47.2263 171.02 -73.9647 177.8577 -2.15 -60.5723 119.42 54.3479 -125.6598 -179.4452 0.5631 1.7682 -178.2235 0.2049 -179.6381 179.0049 -0.8381 155.0793 -25.6486 30.9608 -149.7672 -82.543 96.7291 -0.138 179.6458 -179.4903 0.2935 -0.0439 -179.8273 179.7988 0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4354 LenP2D= 15388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.93D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00287 0.00357 0.01014 0.01132 0.01524 0.01874 0.01954 0.01989 0.02046 0.02605 0.03677 0.03999 0.04188 0.04420 0.04604 0.04928 0.05407 0.05424 0.06321 0.08415 0.09360 0.09562 0.13060 0.13434 0.15056 0.15657 0.16003 0.16063 0.19878 0.21638 0.22315 0.22797 0.24495 0.24905 0.25089 0.25628 0.26785 0.27267 0.28959 0.31393 0.31927 0.32048 0.32431 0.32795 0.33053 0.33322 0.34639 0.36386 0.36726 0.36895 0.37793 0.40452 0.42473 0.44117 0.46581 0.48165 0.48543 0.75919 1.02403 RFO step: Lambda=-1.76279686D-07. 1 2 0.00115849 0.00000076 0.00000125 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.38346 2.64279 1.88222 2.36311 2.81102 2.65336 2.60217 2.94794 2.91667 2.08811 2.94505 2.08355 2.08792 2.75824 2.66719 2.86755 2.08812 2.09336 2.68041 2.05733 2.70188 2.05612 2.05843 1.91273 1.99752 2.36631 1.91914 1.78850 1.93656 1.91307 1.99583 1.92956 1.89771 1.86901 1.95376 1.95869 1.91448 1.90182 1.86580 1.91193 1.88195 2.48920 1.94523 1.94077 1.93614 1.90852 1.87737 1.85243 2.17763 2.24776 1.85779 1.87352 2.14410 2.26551 1.86216 2.19552 2.22551 1.88799 2.18376 2.21143 2.13814 1.93520 2.20977 -0.00551 3.12330 0.00691 2.14454 -2.04252 3.12309 -1.02247 1.07366 -0.00335 3.12639 -3.12602 0.00373 -3.12046 0.01127 -0.00348 3.12825 -0.00754 -2.10642 2.07867 -2.10449 2.07982 -0.01828 2.03010 -0.06878 -2.16687 3.00622 -1.14254 0.91473 -1.26474 0.86968 2.92695 0.90097 3.03540 -1.19053 -3.13844 0.00606 -1.01468 2.12982 1.02235 -2.11634 -3.14043 -0.00191 0.01973 -3.12492 -0.00242 -3.14144 3.12078 -0.01823 2.97941 -0.17562 0.82652 -2.32850 -1.17788 1.95029 0.00191 3.14127 -3.12890 0.01046 0.00034 -3.13898 3.13930 -0.00002 -0.00003 0.00003 0.00003 -0.00014 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00009 0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00009 -0.00003 0.00011 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00002 -0.00004 0.00000 -0.00004 0.00001 -0.00005 0.00006 0.00002 0.00007 0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00010 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00013 -0.00013 0.00004 -0.00006 -0.00003 -0.00003 0.00009 -0.00020 0.00007 0.00009 0.00000 0.00002 -0.00002 -0.00013 0.00012 -0.00014 0.00001 0.00001 0.00014 -0.00005 0.00005 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00005 -0.00003 0.00002 0.00002 -0.00004 -0.00008 0.00001 0.00007 -0.00019 -0.00028 -0.00065 -0.00079 -0.00075 -0.00021 -0.00034 -0.00031 0.00039 0.00040 0.00006 0.00007 -0.00069 -0.00051 -0.00027 -0.00008 0.00064 0.00091 0.00076 0.00067 0.00094 0.00079 0.00081 0.00109 0.00093 0.00110 0.00111 0.00127 0.00105 0.00105 0.00121 0.00096 0.00096 0.00113 -0.00094 -0.00045 -0.00110 -0.00062 -0.00107 -0.00058 0.00057 0.00006 0.00056 0.00005 0.00015 0.00007 0.00017 0.00008 -0.00213 -0.00223 -0.00220 -0.00230 -0.00238 -0.00248 0.00036 0.00011 0.00015 -0.00010 -0.00031 -0.00006 -0.00023 0.00003 -0.00002 0.00018 0.00005 -0.00010 -0.00013 -0.00007 0.00009 0.00007 0.00003 0.00001 0.00007 -0.00006 -0.00011 -0.00017 0.00002 -0.00009 0.00003 -0.00002 -0.00001 -0.00007 -0.00005 -0.00006 -0.00004 -0.00027 0.00000 -0.00001 0.00002 0.00002 -0.00027 -0.00015 -0.00013 0.00037 0.00015 -0.00007 -0.00012 0.00032 -0.00014 0.00005 -0.00004 0.00006 -0.00003 -0.00003 -0.00015 0.00000 0.00009 0.00008 -0.00014 0.00012 -0.00012 0.00012 0.00000 -0.00004 -0.00009 0.00013 0.00003 0.00005 -0.00008 0.00001 0.00007 -0.00008 -0.00023 -0.00014 0.00037 0.00013 0.00007 -0.00059 -0.00088 -0.00096 0.00033 0.00004 -0.00004 0.00048 0.00070 -0.00021 0.00001 -0.00085 -0.00091 0.00005 -0.00002 0.00047 0.00076 0.00067 0.00086 0.00115 0.00106 0.00047 0.00076 0.00067 -0.00101 -0.00101 -0.00080 -0.00126 -0.00126 -0.00105 -0.00076 -0.00075 -0.00054 -0.00037 -0.00023 -0.00063 -0.00050 -0.00073 -0.00060 0.00001 -0.00013 -0.00033 -0.00047 -0.00006 0.00015 0.00028 0.00049 0.00107 0.00100 0.00111 0.00104 0.00100 0.00093 -0.00008 -0.00010 -0.00001 -0.00002 0.00009 0.00010 -0.00012 -0.00011 -0.00006 0.00020 0.00008 -0.00015 -0.00014 -0.00011 0.00010 0.00002 0.00009 0.00003 0.00014 -0.00004 -0.00013 -0.00022 0.00002 -0.00010 -0.00001 -0.00001 -0.00001 -0.00010 -0.00007 -0.00009 -0.00007 -0.00037 0.00002 -0.00002 0.00003 0.00002 -0.00024 -0.00002 -0.00027 0.00041 0.00009 -0.00010 -0.00014 0.00040 -0.00034 0.00012 0.00005 0.00006 -0.00001 -0.00005 -0.00028 0.00012 -0.00005 0.00009 -0.00013 0.00026 -0.00017 0.00017 0.00000 -0.00006 -0.00012 0.00018 0.00001 0.00010 -0.00011 0.00003 0.00009 -0.00012 -0.00032 -0.00013 0.00045 -0.00006 -0.00022 -0.00124 -0.00167 -0.00172 0.00012 -0.00030 -0.00035 0.00087 0.00110 -0.00015 0.00008 -0.00154 -0.00142 -0.00022 -0.00010 0.00111 0.00167 0.00143 0.00153 0.00209 0.00185 0.00128 0.00184 0.00160 0.00009 0.00009 0.00047 -0.00022 -0.00021 0.00016 0.00020 0.00021 0.00058 -0.00130 -0.00069 -0.00173 -0.00112 -0.00180 -0.00118 0.00059 -0.00006 0.00022 -0.00043 0.00009 0.00022 0.00045 0.00057 -0.00106 -0.00123 -0.00109 -0.00126 -0.00138 -0.00155 0.00027 0.00001 0.00014 -0.00012 -0.00022 0.00004 -0.00035 -0.00008 2.38341 2.64300 1.88229 2.36296 2.81088 2.65325 2.60227 2.94797 2.91676 2.08814 2.94519 2.08351 2.08779 2.75802 2.66721 2.86745 2.08811 2.09334 2.68040 2.05723 2.70181 2.05603 2.05836 1.91237 1.99754 2.36628 1.91917 1.78852 1.93632 1.91306 1.99556 1.92997 1.89780 1.86891 1.95362 1.95909 1.91414 1.90194 1.86584 1.91199 1.88194 2.48916 1.94496 1.94089 1.93608 1.90861 1.87724 1.85269 2.17746 2.24793 1.85779 1.87346 2.14399 2.26569 1.86217 2.19562 2.22539 1.88802 2.18385 2.21131 2.13783 1.93507 2.21021 -0.00557 3.12309 0.00567 2.14287 -2.04424 3.12322 -1.02277 1.07331 -0.00248 3.12749 -3.12617 0.00381 -3.12200 0.00985 -0.00370 3.12816 -0.00643 -2.10475 2.08010 -2.10296 2.08191 -0.01643 2.03138 -0.06693 -2.16527 3.00631 -1.14245 0.91519 -1.26495 0.86947 2.92711 0.90118 3.03560 -1.18994 -3.13975 0.00537 -1.01641 2.12871 1.02055 -2.11752 -3.13985 -0.00197 0.01996 -3.12535 -0.00233 -3.14122 3.12123 -0.01766 2.97834 -0.17685 0.82543 -2.32977 -1.17926 1.94874 0.00218 3.14128 -3.12876 0.01034 0.00011 -3.13893 3.13894 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000027 0.004441 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.484914e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 9 13 22 13 5 7 10 6 8 14 9 15 16 9 11 13 17 18 12 19 12 20 21 1.2613 1.3985 0.996 1.2505 1.4875 1.4041 1.377 1.56 1.5434 1.105 1.5585 1.1026 1.1049 1.4596 1.4114 1.5174 1.105 1.1078 1.4184 1.0887 1.4298 1.0881 1.0893 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 5 5 7 4 4 4 6 6 8 5 5 5 9 9 15 4 4 9 5 5 5 13 13 17 1 1 6 4 4 12 7 7 12 10 10 11 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 7 10 10 6 8 14 8 14 14 9 15 16 15 16 16 9 11 11 13 17 18 17 18 18 6 7 7 12 19 19 12 20 20 11 21 21 3 8 8 109.5914 114.4492 135.5794 109.9588 102.4735 110.9568 109.611 114.3525 110.5559 108.7306 107.0863 111.9423 112.2244 109.6917 108.9662 106.9022 109.5454 107.8278 142.6209 111.4537 111.1977 110.9324 109.3504 107.5653 106.1364 124.7691 128.787 106.4437 107.345 122.848 129.804 106.6939 125.7938 127.5121 108.1741 125.1201 126.7057 122.5066 110.8786 126.6102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 22 22 7 7 7 10 10 10 5 5 10 10 5 5 7 7 4 4 4 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 5 5 15 15 16 16 4 4 11 11 4 4 9 9 5 5 17 17 18 18 4 4 19 19 7 7 20 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 13 13 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 3 8 6 8 14 6 8 14 9 11 9 11 12 19 12 19 9 15 16 9 15 16 9 15 16 13 17 18 13 17 18 13 17 18 1 7 1 7 1 7 1 6 1 6 12 20 12 20 2 3 2 3 2 3 11 21 11 21 10 21 10 -0.3156 178.952 0.3962 122.8728 -117.0277 178.94 -58.5834 61.5161 -0.1921 179.1292 -179.1078 0.2135 -178.7891 0.646 -0.1994 179.2357 -0.4322 -120.689 119.0989 -120.5784 119.1647 -1.0474 116.3162 -3.9407 -124.1528 172.2439 -65.4627 52.4099 -72.4642 49.8292 167.7018 51.622 173.9153 -68.2121 -179.8196 0.3471 -58.1368 122.0298 58.5761 -121.2573 -179.9336 -0.1092 1.1307 -179.0449 -0.1386 -179.9912 178.8078 -1.0447 170.7074 -10.062 47.356 -133.4134 -67.4873 111.7432 0.1096 179.9815 -179.2727 0.5992 0.0192 -179.8501 179.8684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:12,11,10,6,8,5,7,9,13,4,1,2,3/CRV:1.3,2.3,3.3,7.3,8.3,9.3,11.1,13.1/rA:22O1OO1NCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s6s7;s4;s7;s10s11;s2s3s8;s5;s6;s6;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.284417 0.000000 5.943395 2.241800 0.000000 3.526173 4.818166 4.327988 0.000000 3.658920 3.661338 2.916611 1.486339 0.000000 2.433459 4.180798 3.525700 2.370171 1.550601 0.000000 2.415771 5.695834 5.322894 1.416170 2.429548 2.402524 0.000000 4.664493 2.346663 2.454429 2.483883 1.538252 2.577861 3.498970 0.000000 1.202518 5.436531 5.016911 2.353846 2.504234 1.543848 1.463557 3.594510 0.000000 4.669747 5.590444 5.194617 1.380946 2.666465 3.749385 2.284704 3.287975 3.577287 0.000000 3.339689 6.815334 6.539389 2.270177 3.629429 3.796248 1.393954 4.557580 2.706628 2.303360 0.000000 4.584711 6.754452 6.468430 2.240012 3.721110 4.414871 2.262485 4.449698 3.725966 1.408325 1.422026 0.000000 5.531940 1.373885 1.207139 3.799615 2.502431 3.212743 4.780927 1.497584 4.573660 4.642370 5.949178 5.873405 0.000000 4.379302 4.001744 2.618789 2.145397 1.123048 2.217244 3.182680 2.188366 3.272654 3.047490 4.280939 4.210092 2.661301 0.000000 2.788878 4.700484 3.577229 3.121554 2.209499 1.106677 3.143813 3.349064 2.180439 4.450621 4.489637 5.124117 3.631372 2.357901 0.000000 2.756594 3.656224 3.447069 3.180526 2.226351 1.104415 3.186300 2.617638 2.181158 4.524186 4.547462 5.198107 2.993090 2.971052 1.754993 0.000000 4.426999 2.445195 3.276053 2.826394 2.204069 2.754606 3.498131 1.116115 3.499158 3.644000 4.503952 4.566520 2.161125 3.124030 3.714035 2.487271 0.000000 5.466857 2.794300 3.022768 2.660243 2.198699 3.523554 3.880881 1.115196 4.336865 2.971067 4.674782 4.230068 2.137065 2.636053 4.288406 3.694079 1.755941 0.000000 5.647731 5.525303 5.102048 2.172143 3.067585 4.409988 3.313287 3.388516 4.507335 1.074295 3.352344 2.247199 4.600377 3.210807 5.052957 5.132145 3.912967 2.762221 0.000000 3.467171 7.728592 7.508067 3.311773 4.597523 4.523759 2.208218 5.531740 3.194915 3.340998 1.073914 2.235363 6.911050 5.262636 5.158878 5.211116 5.369467 5.697144 4.362020 0.000000 5.538220 7.633376 7.397802 3.275101 4.738627 5.486923 3.297859 5.368593 4.755224 2.210297 2.224249 1.072297 6.793888 5.158679 6.180027 6.260383 5.473086 5.002664 2.709696 2.686684 0.000000 7.015639 0.997187 2.376011 5.695097 4.440206 4.868440 6.577812 3.247549 6.219084 6.487261 7.741714 7.688307 1.986460 4.620020 5.224695 4.296676 3.423481 3.676030 6.373373 8.656485 8.572953 0.000000 1.4211147 0.5076676 0.4101197 -9.98989 -9.97802 -9.94409 -9.94177 -9.93488 -9.91669 -9.90643 -9.90573 -1.05411 -0.97997 -0.96622 -0.92829 -0.78561 -0.72437 -0.70852 -0.66126 -0.62213 -0.56980 -0.55635 -0.52700 -0.50592 -0.47779 -0.45571 -0.44243 -0.43595 -0.41794 -0.41138 -0.39808 -0.38121 -0.37605 -0.36951 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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 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 -18.82182 -18.78526 -18.75047 -14.06531 -10.05617 -9.98989 -9.97802 -9.94409 -9.94177 -9.93488 -9.91669 -9.90643 -9.90573 -1.05411 -0.97997 -0.96622 -0.92829 -0.78561 -0.72437 -0.70852 -0.66126 -0.62213 -0.56980 -0.55635 -0.52700 -0.50592 -0.47779 -0.45571 -0.44243 -0.43595 -0.41794 -0.41138 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-0.17486 0.05119 -0.15253 -0.28900 0.11071 0.07840 -0.12422 0.25401 0.15680 0.05128 0.07052 -0.09089 -0.18130 0.08236 -0.10867 0.11434 -0.08846 0.01709 -0.08363 -0.02620 -0.00910 -0.01039 -0.66804 -0.69785 0.65298 -0.21833 -0.66559 -0.20004 0.62595 1.09204 0.26501 0.98264 -0.35697 -0.45837 0.00816 -0.30980 -0.00521 -0.09744 0.26278 -0.14755 0.26179 -0.04080 0.45145 -0.08873 0.10747 -0.48939 0.22331 0.12696 0.07960 0.29483 0.32102 0.07976 -0.01234 0.01583 -0.00865 -0.04456 0.00765 0.00114 -0.06607 0.00455 0.00057 -0.00535 -0.00128 0.00401 -0.00038 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 N 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 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 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 N 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 1.13243 0.85923 0.97506 0.82900 1.27646 1.13430 1.00149 0.38255 0.22670 0.33561 1.13232 0.85942 0.95202 0.87451 1.02300 1.25598 1.18562 0.22867 0.50429 0.39547 1.13246 0.85922 0.97511 0.83076 1.26589 1.02350 1.12103 0.39651 0.35580 0.24341 1.15925 0.83097 0.83098 0.73116 0.98523 0.99184 1.09398 0.13814 0.10487 0.38652 1.17437 0.81413 0.73326 0.57661 0.77748 0.87343 0.93371 -0.01407 0.02761 0.13503 1.17424 0.81413 0.72603 0.65769 0.89802 0.85885 0.93674 0.14491 0.08905 0.24586 1.17436 0.81403 0.76172 0.34314 0.86654 0.86439 0.86244 -0.08393 -0.13096 0.21618 1.17422 0.81414 0.72792 0.65351 0.85127 0.92961 0.91799 0.08023 0.22747 0.16358 1.17452 0.81388 0.78965 0.29176 0.89457 0.89823 0.72510 0.13465 0.10045 0.15493 1.17434 0.81431 0.76072 0.44492 0.90582 0.86107 0.84139 0.07889 0.11839 0.23915 1.17433 0.81419 0.75190 0.52752 0.93529 0.90202 0.80154 0.17256 0.07048 0.23508 1.17436 0.81422 0.75489 0.49495 0.90200 0.91889 0.80936 0.08320 0.08133 0.24926 1.17460 0.81398 0.81131 0.19948 0.90302 0.73446 0.82881 0.10500 0.16900 0.07139 0.50546 0.21589 0.50599 0.22653 0.50756 0.24241 0.50017 0.22619 0.50242 0.22963 0.51800 0.21618 0.51731 0.20550 0.52012 0.22187 0.46945 0.14853 2.4432 3.6548 -0.4387 4.4180 -69.5195 -79.7019 -79.5149 -7.5672 -5.0561 -0.7763 6.7260 -3.4565 -3.2695 -7.5672 -5.0561 -0.7763 37.0709 41.9899 1.5875 18.8713 11.0764 -33.3464 -9.4960 -9.3895 7.1380 4.6306 -1820.5094 -879.0991 -224.8915 -50.9383 -103.9624 -94.3878 -3.9263 2.6393 4.5479 -536.5783 -488.4107 -175.0591 1.3960 -3.9000 -0.4606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,11,10,6,8,5,7,9,13,4,1,2,3/CRV:1.3,2.3,3.3,7.3,8.3,9.3,11.1,13.1/rA:22O1OO1NCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s6s7;s4;s7;s10s11;s2s3s8;s5;s6;s6;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.651942 0.000000 5.771012 2.323621 0.000000 3.565741 4.898597 4.325795 0.000000 3.724627 3.759523 2.868368 1.487527 0.000000 2.502297 4.389886 3.300007 2.376698 1.559984 0.000000 2.455136 5.869314 5.235610 1.404098 2.431696 2.418063 0.000000 4.800027 2.402305 2.475818 2.497449 1.543436 2.607950 3.546715 0.000000 1.261275 5.691295 4.832218 2.339486 2.508174 1.558455 1.459598 3.656882 0.000000 4.705863 5.581412 5.261042 1.377007 2.652323 3.750873 2.277627 3.270619 3.564899 0.000000 3.373670 6.974916 6.508783 2.275313 3.645451 3.829345 1.411416 4.614974 2.719665 2.306779 0.000000 4.630729 6.819173 6.515483 2.252246 3.732079 4.445207 2.279412 4.477538 3.738912 1.418411 1.429772 0.000000 5.627895 1.398506 1.250502 3.838164 2.529435 3.212750 4.822544 1.517441 4.608061 4.671266 6.011438 5.929550 0.000000 4.393634 4.043069 2.642726 2.130039 1.104980 2.205679 3.142879 2.167600 3.231759 3.021880 4.254632 4.191151 2.696865 0.000000 2.834436 4.860582 3.272463 3.151304 2.221401 1.102565 3.173189 3.350889 2.191443 4.478304 4.541444 5.179261 3.590483 2.361054 0.000000 2.826522 3.944004 3.221127 3.144314 2.226692 1.104880 3.162560 2.642366 2.183761 4.477847 4.534948 5.177499 3.004509 2.983633 1.773349 0.000000 4.619570 2.573411 3.232086 2.815690 2.199214 2.807284 3.562252 1.104985 3.605061 3.591105 4.570659 4.577634 2.152855 3.095222 3.739890 2.521674 0.000000 5.626059 2.699866 3.107324 2.711770 2.197953 3.554255 3.970064 1.107757 4.421127 2.997612 4.785149 4.310173 2.131749 2.573792 4.276754 3.718395 1.768759 0.000000 5.689445 5.397101 5.211190 2.169725 3.032613 4.396910 3.313481 3.315094 4.494888 1.088694 3.373033 2.274696 4.592519 3.176747 5.065429 5.071629 3.795085 2.705213 0.000000 3.476819 7.929868 7.458358 3.326220 4.621608 4.558664 2.229868 5.607826 3.207677 3.363350 1.088051 2.263335 6.983425 5.240837 5.209294 5.202398 5.465178 5.832327 4.404758 0.000000 5.605297 7.673223 7.477502 3.300528 4.758740 5.533602 3.336638 5.396689 4.790773 2.230717 2.256659 1.089273 6.855451 5.148456 6.253417 6.253925 5.482535 5.078958 2.742561 2.743401 0.000000 7.303820 0.996026 2.407313 5.739673 4.488942 4.998917 6.696763 3.273972 6.400191 6.465558 7.859207 7.731272 1.970286 4.621881 5.299554 4.512309 3.515277 3.589897 6.252384 8.811204 8.599310 0.000000 1.4076637 0.5009225 0.3990257 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4351 LenP2D= 15319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.99D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.706849262278 -627.611760091665 0.095089170613 -627.910629566625 -0.298869474960 -627.911177929661 -0.000548363036 -627.963327749227 -0.052149819566 -627.993279994558 -0.029952245331 -627.993842828681 -0.000562834123 -627.993930375653 -0.000087546972 -627.993947936907 -0.000017561254 -627.993949537430 -0.000001600524 -627.993906017527 0.000043519903 -627.993906092938 -0.000000075411 -627.993906138771 -0.000000045833 -627.993906193905 -0.000000055134 -627.993906203985 -0.000000010081 -627.993906204290 -0.000000000305 -627.993906204347 -0.000000000057 -627.993906204339 0.000000000008 -627.993906204337 0.000000000002 -627.993906204 19 6.256805313196e+02 -2.995971505756e+03 9.780801529413e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.61220847e-01 1.43790608e+00 -1.72600099e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.037415478 -0.078393414 -0.017205221 0.013429106 0.000801259 -0.028126811 0.013809216 -0.011106036 0.068195800 -0.006327903 -0.007532690 -0.001784161 -0.000164955 0.006650352 0.008333521 0.011404976 -0.003281911 0.007681296 0.013352768 0.003186577 0.004536494 -0.013126402 0.006571615 -0.008100988 0.030213033 0.072804876 0.014569113 0.000643141 -0.011012536 -0.000629980 -0.002709576 0.003867513 -0.000594604 -0.000247134 -0.000864675 -0.000181370 -0.009294032 0.008357765 -0.047727836 -0.001990496 -0.001576000 -0.010353100 -0.002341725 0.000773674 -0.000414469 -0.000527822 0.001312880 -0.002132431 0.002750755 -0.000274255 0.007900067 0.002120868 -0.003329732 0.003930983 0.006382768 0.007612809 0.002562526 -0.008494096 -0.005109755 -0.002645358 -0.007704610 0.009834959 -0.001011993 -0.003762401 0.000706724 0.003198521 0.078393414 0.019190974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.005207297363 -628.005244768150 -0.000037470787 -628.005244058703 0.000000709448 -628.005245074578 -0.000001015875 -628.005245149617 -0.000000075039 -628.005245166034 -0.000000016417 -628.005245166745 -0.000000000711 -628.005245166895 -0.000000000150 -628.005245166903 -0.000000000008 -628.005245166903 0.000000000000 -628.005245167 10 6.251401832530e+02 -2.983024107399e+03 9.719402459668e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -18.832508 -18.790890 -18.747211 -14.068598 -10.063214 -9.989935 -9.979592 -9.947884 -9.946879 -9.939272 -9.919572 -9.911935 -9.911640 -1.039887 -0.960388 -0.946370 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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 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 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 N 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 1.13254 0.85914 0.97857 0.85704 1.26651 1.10612 0.99263 0.39825 0.25451 0.35429 1.13237 0.85936 0.95543 0.88913 1.00933 1.25094 1.18340 0.21743 0.49303 0.41623 1.13255 0.85914 0.97810 0.85740 1.28725 1.01878 1.06628 0.42456 0.34002 0.26469 1.15924 0.83096 0.83191 0.72512 0.98567 0.99650 1.09489 0.13529 0.09880 0.39000 1.17437 0.81412 0.73470 0.56989 0.77441 0.87483 0.93708 -0.01731 0.03519 0.12750 1.17425 0.81415 0.72593 0.65946 0.88772 0.85467 0.94142 0.13141 0.08739 0.25341 1.17436 0.81405 0.76165 0.34254 0.86294 0.86489 0.86380 -0.09380 -0.13544 0.22631 1.17423 0.81415 0.72908 0.65058 0.84364 0.93020 0.92137 0.07877 0.21914 0.17206 1.17460 0.81391 0.78704 0.33427 0.88514 0.88365 0.70649 0.12720 0.09070 0.17155 1.17435 0.81431 0.76041 0.45006 0.90806 0.85504 0.83641 0.07282 0.11331 0.24164 1.17436 0.81421 0.75141 0.53970 0.92931 0.89555 0.79415 0.17280 0.06429 0.23566 1.17439 0.81424 0.75355 0.50853 0.89444 0.91526 0.80496 0.07604 0.07891 0.25653 1.17470 0.81400 0.81108 0.23436 0.88313 0.73504 0.79932 0.10798 0.16456 0.07939 0.51276 0.20787 0.50672 0.22063 0.50738 0.24527 0.50409 0.22021 0.50547 0.22591 0.51228 0.23180 0.51078 0.21786 0.51236 0.23748 0.47124 0.14453 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 O O O N C C C C C C C C C H H H H H H H H H -0.199605 -0.406659 -0.228764 -0.248385 -0.024782 -0.529807 0.318690 -0.533227 0.025455 -0.226418 -0.371441 -0.276859 0.196449 0.279369 0.272647 0.247347 0.275696 0.268619 0.255920 0.271366 0.250158 0.384231 0.00000 1.12265145e+00 1.74247563e+00 -2.12608464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8535 4.4289 -0.5404 5.2962 -69.1212 -81.7331 -79.0586 -6.8768 -3.9033 1.1645 7.5165 -5.0955 -2.4210 -6.8768 -3.9033 1.1645 45.9548 49.5798 1.4687 19.7204 22.6006 -28.0405 -6.6245 -8.0358 4.5350 8.7324 -1830.0837 -918.7102 -207.5452 -26.5814 -66.7873 -113.2987 25.9070 15.1266 31.4891 -567.1467 -493.5915 -178.0874 26.8811 7.1785 -0.8065 0 -628.0052452 6.37E-9 5.752E-5 5.5883043,-3.7883857,-1.7999185,-5.1127313,-2.9020293,0.8657514 C01 [X(C9H9N1O3)] 1.1226515 1.7424756 -0.2126085 @ 0.000053199 0.000013265 -0.000023649 0.000003424 0.000032870 -0.000056904 0.000044084 0.000056770 -0.000147917 0.000022981 -0.000056424 0.000017490 -0.000027359 -0.000011298 0.000061274 0.000084773 -0.000042151 -0.000125465 0.000091375 -0.000070630 0.000012447 0.000030210 0.000021565 -0.000100211 -0.000122702 0.000092062 0.000057507 -0.000017402 0.000092475 0.000043106 -0.000037496 0.000021801 0.000004294 -0.000004046 -0.000027931 -0.000065807 -0.000140576 -0.000072645 0.000211182 0.000000226 0.000024147 0.000010475 -0.000018632 0.000013003 -0.000011106 -0.000016404 -0.000005519 0.000037956 -0.000003989 -0.000007409 -0.000008311 0.000009812 0.000001403 0.000009335 -0.000013380 -0.000048165 0.000016866 0.000027974 0.000020933 0.000025684 0.000012908 -0.000036654 0.000003270 0.000021019 -0.000011469 0.000028484 170.10119999999995 AuxInfo=1/0/N:12,11,10,6,8,5,7,9,13,4,1,2,3/CRV:1.3,2.3,3.3,7.3,8.3,9.3,11.1,13.1/rA:22O1OO1NCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s6s7;s4;s7;s10s11;s2s3s8;s5;s6;s6;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000274450 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:12,11,10,6,8,5,7,9,13,4,1,2,3/CRV:1.3,2.3,3.3,7.3,8.3,9.3,11.1,13.1/rA:22O1OO1NCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s6s7;s4;s7;s10s11;s2s3s8;s5;s6;s6;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12728.inp" -scrdir="/scratch/" chk=000274450-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 000274450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (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| 0.000198 0.000060 0.044294 0.013766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.290182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.9384241889 148 348 148 47 47 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 22 22 22 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 0 170.10119999999995 AuxInfo=1/0/N:12,11,10,6,8,5,7,9,13,4,1,2,3/CRV:1.3,2.3,3.3,7.3,8.3,9.3,11.1,13.1/rA:22O1OO1NCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s6s7;s4;s7;s10s11;s2s3s8;s5;s6;s6;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.651942 0.000000 5.771012 2.323620 0.000000 3.565741 4.898597 4.325795 0.000000 3.724628 3.759522 2.868368 1.487527 0.000000 2.502297 4.389885 3.300007 2.376698 1.559984 0.000000 2.455136 5.869314 5.235610 1.404098 2.431696 2.418063 0.000000 4.800028 2.402305 2.475819 2.497448 1.543436 2.607950 3.546715 0.000000 1.261276 5.691295 4.832219 2.339486 2.508175 1.558455 1.459598 3.656882 0.000000 4.705864 5.581412 5.261042 1.377007 2.652322 3.750873 2.277627 3.270618 3.564899 0.000000 3.373671 6.974916 6.508784 2.275313 3.645451 3.829345 1.411417 4.614974 2.719666 2.306779 0.000000 4.630729 6.819173 6.515483 2.252246 3.732080 4.445207 2.279412 4.477538 3.738912 1.418411 1.429772 0.000000 5.627895 1.398506 1.250502 3.838164 2.529435 3.212749 4.822544 1.517442 4.608061 4.671266 6.011438 5.929550 0.000000 4.393635 4.043069 2.642727 2.130039 1.104980 2.205679 3.142880 2.167601 3.231759 3.021879 4.254633 4.191151 2.696865 0.000000 2.834436 4.860582 3.272463 3.151304 2.221401 1.102565 3.173189 3.350889 2.191443 4.478304 4.541445 5.179261 3.590484 2.361054 0.000000 2.826523 3.944004 3.221128 3.144314 2.226692 1.104879 3.162559 2.642366 2.183761 4.477847 4.534948 5.177499 3.004509 2.983634 1.773349 0.000000 4.619570 2.573411 3.232086 2.815689 2.199214 2.807283 3.562251 1.104985 3.605061 3.591104 4.570659 4.577633 2.152855 3.095223 3.739890 2.521674 0.000000 5.626060 2.699866 3.107325 2.711770 2.197953 3.554255 3.970064 1.107757 4.421127 2.997612 4.785149 4.310172 2.131749 2.573792 4.276755 3.718395 1.768759 0.000000 5.689445 5.397101 5.211190 2.169725 3.032612 4.396910 3.313481 3.315093 4.494888 1.088693 3.373032 2.274696 4.592519 3.176747 5.065429 5.071628 3.795084 2.705213 0.000000 3.476819 7.929868 7.458358 3.326220 4.621608 4.558664 2.229868 5.607825 3.207676 3.363350 1.088051 2.263335 6.983425 5.240837 5.209294 5.202398 5.465177 5.832327 4.404758 0.000000 5.605297 7.673223 7.477503 3.300529 4.758741 5.533602 3.336639 5.396689 4.790773 2.230717 2.256658 1.089273 6.855451 5.148456 6.253417 6.253925 5.482535 5.078959 2.742561 2.743401 0.000000 7.303820 0.996027 2.407313 5.739673 4.488942 4.998917 6.696763 3.273972 6.400191 6.465558 7.859207 7.731272 1.970286 4.621882 5.299555 4.512309 3.515278 3.589898 6.252384 8.811204 8.599311 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:12,11,10,6,8,5,7,9,13,4,1,2,3/CRV:1.3,2.3,3.3,7.3,8.3,9.3,11.1,13.1/rA:22O1OO1NCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s6s7;s4;s7;s10s11;s2s3s8;s5;s6;s6;s8;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4076636 0.5009225 0.3990257 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= 4656 NPrTT= 24171 LenC2= 4351 LenP2D= 15319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.99D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.716059882019 -627.549672552392 0.166387329627 -627.898079717019 -0.348407164627 -627.888379272792 0.009700444226 -627.964244825126 -0.075865552334 -628.004643336533 -0.040398511407 -628.005093719566 -0.000450383033 -628.005210714843 -0.000116995277 -628.005222777841 -0.000012062998 -628.005224625230 -0.000001847389 -628.005255248505 -0.000030623275 -628.005255118210 0.000000130296 -628.005255386148 -0.000000267939 -628.005255405520 -0.000000019372 -628.005255426016 -0.000000020495 -628.005255427112 -0.000000001096 -628.005255427160 -0.000000000049 -628.005255427160 0.000000000001 -628.005255427157 0.000000000003 -628.005255427 19 6.251401419039e+02 -2.983024067397e+03 9.719402458770e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 3.72D+02 1.64D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.17D+02 2.97D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 4.78D-01 7.30D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 2.29D-04 1.44D-03. 51 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 2.59D-08 2.26D-05. 7 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 2.17D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 5.36D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.427 -7.429 127.440 -6.357 -0.877 68.514 209.501 -4.662 295.554 -20.172 -4.402 131.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT847.900S 2018-03-10T01:36:03.000+01:00 -18.83251 -18.79088 -18.74722 -14.06860 -10.06321 -9.98994 -9.97959 -9.94789 -9.94688 -9.93928 -9.91957 -9.91193 -9.91164 -1.03989 -0.96039 -0.94637 -0.92847 -0.78473 -0.72551 -0.70782 -0.66156 -0.62152 -0.56911 -0.55626 -0.52826 -0.50564 -0.47338 -0.45766 -0.44279 -0.43689 -0.42116 -0.40640 -0.39324 -0.38144 -0.37637 -0.36599 -0.35875 -0.35708 -0.35349 -0.34660 -0.33412 -0.30290 -0.29886 -0.25798 -0.22966 -0.21103 -0.19950 -0.08136 -0.07527 -0.00660 0.02009 0.05186 0.06122 0.06686 0.08923 0.09255 0.10943 0.11270 0.11983 0.13192 0.13917 0.13986 0.14965 0.15575 0.17160 0.19157 0.20724 0.21821 0.22912 0.23378 0.24632 0.25538 0.26779 0.28280 0.28923 0.29801 0.30200 0.30833 0.32444 0.32807 0.34058 0.34638 0.35965 0.37600 0.38630 0.39614 0.40667 0.41720 0.42879 0.43102 0.44447 0.45848 0.46506 0.47310 0.50273 0.51640 0.52861 0.58031 0.58875 0.59630 0.60832 0.62651 0.64510 0.66255 0.67073 0.70794 0.74307 0.76847 0.79133 0.81016 0.82128 0.82815 0.84222 0.85533 0.88080 0.88305 0.90185 0.95933 0.98029 0.99049 1.01269 1.03648 1.07700 1.10610 1.11147 1.14162 1.15351 1.20730 1.34275 1.37031 1.39764 1.50715 1.56325 1.67303 1.69075 22.30999 22.36843 22.44357 22.51618 22.55834 22.60702 22.62169 22.65672 22.72028 31.48827 41.43288 41.50704 41.55333 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 O O O N C C C C C C C C C H H H H H H H H H -0.199594 -0.406660 -0.228785 -0.248535 -0.024614 -0.529736 0.318777 -0.533270 0.025418 -0.226461 -0.371471 -0.276828 0.196460 0.279338 0.272616 0.247316 0.275706 0.268614 0.255955 0.271367 0.250148 0.384238 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 N C C C C C C C C C -0.199594 -0.022422 -0.228785 -0.248535 0.254723 -0.009804 0.318777 0.011051 0.025418 0.029494 -0.100104 -0.026679 0.196460 0.00000 -1.19430962e+00 -1.70710244e+00 -3.64853877e-02 1.31426778e+02 -7.42854039e+00 1.27439839e+02 -6.35717708e+00 -8.76745550e-01 6.85136761e+01 -6.6901 -3.9630 -0.0006 -0.0003 0.0003 8.8626 24.6538 40.3373 60.6874 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 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 24.6067 40.1619 60.6170 99.8157 160.9159 183.9536 257.8039 301.5250 330.3860 467.4421 494.0524 512.3125 541.5952 572.6996 587.0494 605.1246 635.1539 645.4711 667.6956 745.1472 759.3522 817.2166 867.7758 884.2955 891.9010 895.7850 908.4632 999.5459 1026.4714 1031.5789 1046.6941 1068.4579 1107.7536 1135.2718 1146.8932 1212.2682 1221.8942 1241.8635 1253.1093 1279.6434 1307.7635 1327.0533 1369.4058 1383.0273 1414.1453 1434.6470 1443.2593 1454.3116 1533.3482 1641.6340 1662.4346 3000.7090 3023.8679 3026.7673 3065.2804 3090.1737 3206.9440 3225.6394 3240.6385 3512.7598 10.2941 3.9613 3.7427 3.8702 5.1649 6.2008 4.7432 4.1036 5.1850 3.0304 1.9809 3.0771 3.6132 4.2294 7.7168 3.0122 5.0922 1.4084 3.7093 1.2477 5.5655 1.4004 3.6235 1.8027 4.2340 1.5661 2.5703 2.3780 1.8338 2.0314 2.1229 2.3313 1.8849 2.2820 1.3960 1.2803 1.5338 1.4358 1.5048 1.5775 4.2342 1.5411 1.8812 5.6343 4.1915 1.0973 1.1652 3.0065 6.9478 12.2288 8.4250 1.0626 1.0685 1.0808 1.0976 1.1001 1.0904 1.0985 1.1071 1.0641 0.0037 0.0038 0.0081 0.0227 0.0788 0.1236 0.1857 0.2198 0.3335 0.3901 0.2849 0.4758 0.6244 0.8173 1.5669 0.6499 1.2104 0.3457 0.9743 0.4082 1.8908 0.5510 1.6077 0.8305 1.9844 0.7404 1.2498 1.3998 1.1384 1.2737 1.3703 1.5681 1.3628 1.7329 1.0819 1.1085 1.3493 1.3046 1.3923 1.5219 4.2666 1.5990 2.0785 6.3497 4.9386 1.3306 1.4301 3.7465 9.6245 19.4172 13.7186 5.6373 5.7565 5.8336 6.0760 6.1894 6.6075 6.7341 6.8500 7.7360 1.4017 2.9977 0.6060 0.8781 0.3901 4.3546 1.4703 5.3217 6.0874 20.8438 13.6511 6.1567 10.3763 30.6487 9.6024 14.4335 9.4691 133.3724 4.0828 88.6846 14.3446 14.3704 1.6393 5.9596 1.7012 3.3144 9.0654 40.1416 15.3571 2.8114 241.0057 77.2027 29.1055 2.3060 15.2431 0.2811 7.0052 5.1526 5.0768 4.7238 106.1073 21.7890 82.5062 39.3338 13.8972 33.1289 12.4814 32.9404 27.7836 402.3547 206.4834 6.9478 8.7652 7.5685 5.5697 5.9835 2.9786 0.8853 2.7978 29.9349 8 8 8 7 6 6 6 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