Gaussian 09 GINC-KIMIK2022 CBGUSER 000245304 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.11739999999986 0 1 AuxInfo=1/0/N:16,14,13,12,15,17,11,10,9,8,7,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;;s9s10;s8;s10s12;s1;s10;s14;s7s15;s11;s12;s13;s14;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16357.inp" -scrdir="/scratch/" chk=000245304.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 000245304 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 8 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 16 17 8 14 6 6 7 7 9 17 9 12 11 11 13 15 18 13 19 20 16 21 22 17 23 24 25 26 27 1.3435 1.4801 1.2226 1.2158 1.2194 1.2217 1.4694 1.468 1.4225 1.4153 1.4037 1.4006 1.4185 1.4582 1.1011 1.3834 1.0877 1.095 1.5115 1.1025 1.1029 1.3454 1.1058 1.0965 1.1027 1.1004 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 4 4 5 1 1 9 6 6 8 11 11 13 9 9 10 8 8 13 10 10 12 1 1 1 16 16 21 10 10 17 14 14 14 24 24 25 7 7 15 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 14 3 9 9 5 17 17 9 12 12 8 11 11 13 15 15 10 18 18 13 19 19 12 20 20 16 21 22 21 22 22 17 23 23 24 25 26 25 26 26 15 27 27 119.5055 125.0229 116.7259 118.2512 125.0487 116.5946 118.3568 114.9456 125.4664 119.588 121.4177 119.005 119.5773 118.8045 119.0657 122.1298 120.8759 118.2339 120.8902 119.7661 120.3753 119.8586 121.3881 119.2107 119.4012 101.844 108.2637 107.8831 113.3853 113.3066 111.4552 124.8374 115.8916 119.271 111.622 111.237 111.7923 107.9706 108.1762 105.7798 121.2529 113.4135 125.3336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 2 2 3 3 4 4 5 5 1 1 12 12 1 1 9 9 6 6 8 8 13 13 15 15 11 11 15 15 11 11 13 13 8 8 19 19 1 1 1 21 21 21 22 22 22 10 10 23 23 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 8 8 14 14 14 9 9 9 9 17 17 17 17 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 9 12 16 21 22 8 11 8 11 15 27 15 27 6 11 6 11 13 19 13 19 10 18 10 18 9 18 9 18 12 20 12 20 17 23 17 23 10 20 10 20 24 25 26 24 25 26 24 25 26 7 27 7 27 -179.8905 0.1278 -178.6571 -58.9036 61.8413 -179.5224 0.5034 0.5155 -179.4587 179.9895 -0.0131 -0.0111 179.9863 0.1605 -179.8654 -179.8567 0.1174 179.8944 -0.1046 -0.0865 179.9145 179.9052 -0.0864 -0.0695 179.9389 -0.0093 179.982 180.0 -0.0087 0.0414 -179.9574 -179.9682 0.0329 -179.9963 0.0013 0.0134 -179.9891 0.0071 -179.9941 -179.994 0.0048 -172.7342 -52.0638 65.9435 71.1904 -168.1391 -50.1319 -57.141 63.5294 -178.4633 -179.9957 0.0072 0.0068 -179.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6427 LenP2D= 21289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.02D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00236 0.00716 0.00793 0.01312 0.01563 0.01761 0.01851 0.01957 0.01973 0.02036 0.02055 0.02059 0.02090 0.02107 0.02172 0.02328 0.02808 0.05548 0.05701 0.05734 0.05771 0.09222 0.10415 0.11182 0.12790 0.13724 0.15173 0.15345 0.15830 0.15980 0.16030 0.16096 0.16275 0.19912 0.20376 0.22009 0.22065 0.22690 0.23514 0.24075 0.24307 0.24943 0.24967 0.25647 0.26072 0.30241 0.31575 0.32201 0.33093 0.33368 0.33376 0.33405 0.33576 0.33875 0.34102 0.34244 0.34492 0.34701 0.35133 0.36970 0.37675 0.40014 0.41403 0.42384 0.44873 0.46710 0.48412 0.52901 0.56124 0.58915 0.66385 0.88867 0.94469 0.96164 RFO step: Lambda=-3.23699876D-07. 1 2 3 0.00142279 0.00000301 0.00000000 0.00000269 0.00000010 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.59761 2.81882 2.44791 2.43093 2.45277 2.44664 2.80358 2.75733 2.70544 2.69665 2.65571 2.68027 2.69737 2.76095 2.06882 2.64485 2.06500 2.06921 2.87971 2.09385 2.09323 2.57739 2.07642 2.08813 2.08315 2.08352 2.06110 2.08156 2.16693 2.03873 2.07703 2.16936 2.02479 2.08903 2.07173 2.16132 2.04959 2.13375 2.03713 2.11231 2.05293 2.06931 2.16095 2.11793 2.05652 2.10874 2.11493 2.08860 2.07966 2.11831 2.09474 2.07011 1.85322 1.90040 1.89684 1.95210 1.94930 1.90994 2.20860 2.04926 2.02532 1.91489 1.93124 1.93469 1.89619 1.89487 1.89108 2.10339 1.95575 2.22405 3.10072 -0.00443 -3.12779 -1.02321 1.05604 -2.67215 0.46841 0.50177 -2.64085 -3.14077 0.00161 -0.00040 -3.14121 0.05693 -3.08359 -3.11877 0.02390 3.10320 -0.03547 -0.00238 -3.14105 3.11236 -0.03004 -0.03024 3.11053 0.01396 -3.12679 -3.12910 0.01333 0.00771 -3.14156 -3.13233 0.00159 3.13475 -0.00757 -0.00841 3.13246 -0.01338 3.13577 3.12530 -0.00873 -3.12570 -1.03365 1.06490 1.08667 -3.10446 -1.00592 -1.06072 1.03133 3.12988 3.14075 -0.00176 -0.00013 3.14055 -0.00006 -0.00007 0.00004 -0.00009 -0.00002 -0.00020 -0.00005 -0.00004 0.00008 -0.00011 -0.00008 0.00010 -0.00010 0.00002 -0.00002 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00013 0.00001 -0.00007 0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00007 -0.00007 0.00008 0.00007 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00005 -0.00003 -0.00002 -0.00001 -0.00013 -0.00007 -0.00008 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00033 -0.00016 0.00014 0.00015 0.00015 0.00232 0.00234 0.00242 0.00243 -0.00002 -0.00002 0.00001 0.00001 0.00021 0.00019 0.00005 0.00003 -0.00014 -0.00015 0.00003 0.00002 -0.00009 -0.00013 -0.00008 -0.00011 0.00006 0.00009 0.00004 0.00008 0.00001 -0.00001 0.00002 0.00000 -0.00005 -0.00006 -0.00006 -0.00007 -0.00006 -0.00004 -0.00004 -0.00002 -0.00038 -0.00034 -0.00034 -0.00040 -0.00036 -0.00035 -0.00041 -0.00037 -0.00037 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00023 0.00003 -0.00007 -0.00003 -0.00024 -0.00011 -0.00001 0.00009 -0.00034 -0.00032 0.00034 -0.00027 0.00007 -0.00007 0.00021 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00033 0.00020 -0.00024 0.00005 0.00005 -0.00009 0.00005 -0.00050 0.00030 0.00022 -0.00030 0.00019 0.00011 0.00011 -0.00006 -0.00005 -0.00028 0.00051 -0.00024 -0.00029 0.00028 0.00000 0.00012 -0.00009 -0.00004 0.00012 0.00002 0.00000 -0.00004 0.00002 -0.00010 0.00009 -0.00007 -0.00001 0.00008 -0.00001 0.00011 -0.00008 -0.00005 -0.00005 0.00002 0.00004 -0.00006 0.00180 0.00132 -0.00135 -0.00132 -0.00143 0.00235 0.00277 0.00208 0.00250 -0.00054 -0.00053 0.00074 0.00074 0.00052 0.00008 0.00097 0.00053 -0.00016 -0.00003 -0.00062 -0.00049 -0.00043 -0.00048 -0.00001 -0.00006 -0.00042 -0.00036 -0.00011 -0.00005 0.00033 0.00049 0.00000 0.00017 -0.00011 -0.00003 0.00022 0.00030 0.00020 0.00003 0.00007 -0.00009 -0.00081 -0.00087 -0.00087 -0.00088 -0.00094 -0.00094 -0.00073 -0.00079 -0.00079 0.00006 0.00006 -0.00002 -0.00003 -0.00005 -0.00025 -0.00002 -0.00011 -0.00005 -0.00025 -0.00024 -0.00008 0.00001 -0.00033 -0.00030 0.00031 -0.00024 0.00005 -0.00006 0.00020 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00032 0.00024 -0.00023 0.00000 0.00003 -0.00009 0.00006 -0.00053 0.00032 0.00022 -0.00034 0.00022 0.00012 0.00010 -0.00005 -0.00005 -0.00027 0.00047 -0.00020 -0.00028 0.00026 0.00002 0.00011 -0.00008 -0.00003 0.00011 0.00003 -0.00003 -0.00003 0.00002 -0.00010 0.00008 -0.00006 -0.00002 0.00007 0.00002 0.00007 -0.00006 -0.00006 -0.00005 0.00004 0.00004 -0.00008 0.00147 0.00117 -0.00121 -0.00117 -0.00128 0.00468 0.00511 0.00450 0.00494 -0.00056 -0.00055 0.00075 0.00076 0.00073 0.00028 0.00102 0.00057 -0.00030 -0.00018 -0.00059 -0.00047 -0.00052 -0.00060 -0.00009 -0.00018 -0.00036 -0.00027 -0.00006 0.00002 0.00034 0.00049 0.00002 0.00017 -0.00016 -0.00009 0.00015 0.00023 0.00014 0.00000 0.00003 -0.00012 -0.00119 -0.00121 -0.00121 -0.00127 -0.00129 -0.00129 -0.00114 -0.00116 -0.00116 0.00006 0.00004 -0.00002 -0.00003 2.59756 2.81857 2.44789 2.43082 2.45271 2.44639 2.80334 2.75725 2.70545 2.69632 2.65541 2.68058 2.69713 2.76100 2.06876 2.64505 2.06498 2.06923 2.87968 2.09387 2.09324 2.57738 2.07642 2.08811 2.08318 2.08351 2.06109 2.08124 2.16717 2.03849 2.07703 2.16939 2.02471 2.08909 2.07120 2.16164 2.04981 2.13341 2.03735 2.11243 2.05303 2.06926 2.16090 2.11766 2.05699 2.10854 2.11465 2.08886 2.07967 2.11842 2.09466 2.07008 1.85333 1.90043 1.89681 1.95207 1.94933 1.90985 2.20868 2.04920 2.02530 1.91496 1.93126 1.93477 1.89612 1.89481 1.89103 2.10342 1.95579 2.22397 3.10219 -0.00326 -3.12900 -1.02438 1.05476 -2.66747 0.47352 0.50627 -2.63592 -3.14133 0.00106 0.00035 -3.14045 0.05766 -3.08331 -3.11775 0.02447 3.10290 -0.03566 -0.00297 -3.14153 3.11184 -0.03065 -0.03034 3.11036 0.01360 -3.12707 -3.12916 0.01336 0.00805 -3.14107 -3.13231 0.00176 3.13459 -0.00766 -0.00826 3.13268 -0.01324 3.13577 3.12533 -0.00884 -3.12689 -1.03486 1.06369 1.08540 -3.10575 -1.00721 -1.06186 1.03017 3.12872 3.14080 -0.00172 -0.00014 3.14052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000038 0.009606 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.788530e-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 1 1 2 3 4 5 6 7 8 8 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 16 17 8 14 6 6 7 7 9 17 9 12 11 11 13 15 18 13 19 20 16 21 22 17 23 24 25 26 27 1.3746 1.4917 1.2954 1.2864 1.2979 1.2947 1.4836 1.4591 1.4317 1.427 1.4053 1.4183 1.4274 1.461 1.0948 1.3996 1.0927 1.095 1.5239 1.108 1.1077 1.3639 1.0988 1.105 1.1024 1.1026 1.0907 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 8 2 2 3 4 4 5 1 1 9 6 6 8 11 11 13 9 9 10 8 8 13 10 10 12 1 1 1 16 16 21 10 10 17 14 14 14 24 24 25 7 7 15 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 14 3 9 9 5 17 17 9 12 12 8 11 11 13 15 15 10 18 18 13 19 19 12 20 20 16 21 22 21 22 22 17 23 23 24 25 26 25 26 26 15 27 27 119.2648 124.156 116.8104 119.0053 124.2953 116.0121 119.6926 118.7012 123.8346 117.4329 122.2546 116.719 121.0264 117.6241 118.5625 123.8134 121.3482 117.8298 120.822 121.1765 119.6678 119.1555 121.3701 120.0197 118.6088 106.1817 108.8851 108.6808 111.8472 111.6869 109.4318 126.5437 117.4141 116.0422 109.715 110.652 110.8498 108.6435 108.5679 108.3511 120.5151 112.0559 127.4289 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 14 14 8 8 8 2 2 3 3 4 4 5 5 1 1 12 12 1 1 9 9 6 6 8 8 13 13 15 15 11 11 15 15 11 11 13 13 8 8 19 19 1 1 1 21 21 21 22 22 22 10 10 23 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 8 8 14 14 14 9 9 9 9 17 17 17 17 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 9 12 16 21 22 8 11 8 11 15 27 15 27 6 11 6 11 13 19 13 19 10 18 10 18 9 18 9 18 12 20 12 20 17 23 17 23 10 20 10 20 24 25 26 24 25 26 24 25 26 7 27 7 177.6582 -0.2539 -179.2092 -58.6256 60.5066 -153.103 26.838 28.7493 -151.3097 -179.9529 0.0922 -0.023 -179.9779 3.2619 -176.6766 -178.6921 1.3694 177.8 -2.0324 -0.1366 -179.9691 178.3253 -1.7213 -1.7329 178.2205 0.8 -179.152 -179.2842 0.7639 0.4417 -179.9979 -179.4693 0.0911 179.6079 -0.4338 -0.4818 179.4765 -0.7669 179.6666 179.0664 -0.5 -179.0893 -59.2235 61.014 62.2617 -177.8725 -57.635 -60.7747 59.0911 179.3286 179.9515 -0.1011 -0.0072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.11739999999986 AuxInfo=1/0/N:16,14,13,12,15,17,11,10,9,8,7,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;;s9s10;s8;s10s12;s1;s10;s14;s7s15;s11;s12;s13;s14;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.974041 0.000000 2.400498 2.163047 0.000000 8.763686 8.478999 9.499462 0.000000 8.363809 7.137350 8.548392 2.165759 0.000000 2.755332 1.222552 1.215772 8.449298 7.387056 0.000000 7.945021 7.330631 8.470387 1.219382 1.221716 7.378062 0.000000 1.343475 3.597046 2.790079 7.437951 7.028249 2.522275 6.602934 0.000000 2.332495 2.295551 2.308341 7.206500 6.395494 1.469401 6.209465 1.422516 0.000000 4.164396 4.103760 4.744968 4.775176 4.204876 3.771406 3.828161 2.824879 2.439290 0.000000 3.625160 2.703296 3.565405 5.973456 5.012620 2.475875 4.911169 2.442404 1.403746 1.400609 0.000000 2.452463 4.748067 4.202129 6.502767 6.469365 3.809250 5.832025 1.415316 2.452521 2.443355 2.814247 0.000000 3.683879 4.933970 4.977713 5.132723 5.125296 4.273944 4.450278 2.420921 2.804718 1.418519 2.426615 1.383366 0.000000 1.480095 5.451966 3.743772 9.394579 9.296130 4.231296 8.720101 2.440139 3.713148 5.125399 4.880638 2.896803 4.278868 0.000000 5.621291 4.990226 6.018372 3.517671 2.747264 4.938079 2.452395 4.282906 3.762017 1.458204 2.464241 3.785588 2.517690 6.562046 0.000000 2.322459 5.885802 3.845539 10.845034 10.621970 4.696422 10.119536 3.609220 4.626572 6.418760 5.946733 4.345714 5.713195 1.511542 7.874896 0.000000 6.518905 6.320755 7.218913 2.290098 2.313263 6.193438 1.467978 5.182241 4.920182 2.485502 3.724700 4.365131 2.982743 7.255822 1.345361 8.665059 0.000000 4.486982 2.356746 3.864368 6.137694 4.806535 2.655886 4.977458 3.431033 2.155307 2.181205 1.101101 3.915191 3.436016 5.835583 2.694562 6.778031 4.039707 0.000000 2.749284 5.720995 4.887938 6.996425 7.242636 4.695590 6.478542 2.177902 3.442293 3.425841 3.901955 1.087748 2.143646 2.594133 4.659607 4.105009 5.021852 5.002931 0.000000 4.587906 6.003769 6.054419 4.535084 4.975388 5.368905 4.086160 3.412752 3.899737 2.174263 3.416291 2.144793 1.095036 4.939291 2.742689 6.431412 2.674137 4.340676 2.462514 0.000000 2.104477 5.914120 4.365787 9.153099 9.196610 4.725269 8.550643 2.717572 4.040414 5.128566 5.063716 2.831467 4.154487 1.102451 6.511763 2.196131 7.092484 6.062642 2.344436 4.685046 0.000000 2.099877 5.905663 4.338635 9.193289 9.227895 4.713585 8.586727 2.731844 4.045255 5.155786 5.077868 2.868619 4.191683 1.102858 6.541268 2.195489 7.129021 6.072101 2.394575 4.729052 1.822401 0.000000 6.151367 4.733769 6.125157 3.867750 2.434357 4.955003 2.663532 4.857396 4.033868 2.181179 2.631541 4.623946 3.476879 7.247348 1.105841 8.460622 2.118427 2.384175 5.582093 3.831043 7.268407 7.292370 0.000000 3.315518 6.975159 4.929244 11.535012 11.462138 5.782834 10.884804 4.526703 5.645158 7.281042 6.925339 5.055250 6.438457 2.169924 8.724373 1.096517 9.419129 7.800284 4.608364 7.038965 2.633487 2.544838 9.377880 0.000000 2.495869 5.563222 3.470220 11.133237 10.764746 4.433976 10.344166 3.796534 4.598365 6.585077 5.959538 4.722574 6.035314 2.169878 8.033446 1.102748 8.913870 6.692928 4.641203 6.835351 3.103536 2.581525 8.527961 1.778915 0.000000 2.623209 5.773213 3.718632 11.163833 10.839836 4.641846 10.395877 3.894718 4.746481 6.666229 6.086790 4.753822 6.073014 2.175012 8.110893 1.100419 8.961753 6.842124 4.621584 6.842571 2.510157 3.113151 8.629752 1.779343 1.756976 0.000000 6.453485 6.898088 7.504938 2.449669 3.237369 6.589775 2.150367 5.165928 5.204361 2.826904 4.207090 4.104899 2.771513 6.977863 2.169046 8.448240 1.092800 4.744879 4.547453 2.085503 6.729845 6.771827 3.128243 9.103495 8.786507 8.806859 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83206 -18.79633 -18.79607 -18.79550 -18.79306 -14.22721 -14.22077 -10.01970 -9.98721 -9.98263 -9.96665 -9.95771 -9.95707 -9.95669 -9.95380 -9.95217 -9.90857 -1.17698 -1.17106 -1.03203 -1.00448 -1.00053 -0.84242 -0.79357 -0.76436 -0.74677 -0.71970 -0.66673 -0.64824 -0.61715 -0.57549 -0.56489 -0.52509 -0.52138 -0.50919 -0.50115 -0.49708 -0.49049 -0.47638 -0.46813 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AuxInfo=1/0/N:16,14,13,12,15,17,11,10,9,8,7,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;;s9s10;s8;s10s12;s1;s10;s14;s7s15;s11;s12;s13;s14;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.092638 0.000000 2.695869 2.281221 0.000000 8.957640 8.563755 9.594880 0.000000 8.490750 7.103681 8.502076 2.292310 0.000000 2.884827 1.295379 1.286393 8.518324 7.339944 0.000000 8.059582 7.329261 8.466578 1.297948 1.294709 7.355622 0.000000 1.374596 3.649505 2.930545 7.606885 7.123533 2.552990 6.688625 0.000000 2.414403 2.369108 2.388861 7.310722 6.415596 1.483590 6.229038 1.431657 0.000000 4.254375 4.164335 4.801323 4.862657 4.250820 3.785481 3.841604 2.881417 2.461830 0.000000 3.705926 2.758797 3.580850 6.060639 5.023024 2.459852 4.916177 2.469554 1.405342 1.418340 0.000000 2.471891 4.785457 4.324793 6.668698 6.580565 3.828176 5.919677 1.427008 2.443039 2.465001 2.814297 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5.129201 5.001142 0.000000 4.618450 6.055432 6.142432 4.725930 5.154471 5.388769 4.217824 3.442612 3.906903 2.190958 3.434063 2.150693 1.094979 4.922651 2.800892 6.443107 2.798482 4.360742 2.456293 0.000000 2.126653 5.935804 4.781696 9.286131 9.280013 4.851769 8.610748 2.754960 4.092298 5.152843 5.092252 2.835762 4.155209 1.108017 6.535662 2.192390 7.165865 6.081186 2.326796 4.648114 0.000000 2.123784 6.112024 4.552703 9.353269 9.358162 4.860042 8.681675 2.764502 4.119874 5.209488 5.146124 2.855608 4.196388 1.107690 6.602233 2.190139 7.229853 6.145045 2.323994 4.686861 1.808677 0.000000 6.256303 4.781550 6.119305 3.884763 2.391709 4.949566 2.601220 4.919698 4.062871 2.195505 2.658859 4.660346 3.506551 7.321690 1.098792 8.630041 2.093672 2.414167 5.620248 3.882824 7.299297 7.372748 0.000000 3.385432 7.245368 5.459450 11.645893 11.571530 6.079749 10.946869 4.591479 5.798116 7.345487 7.043944 5.030161 6.424291 2.163163 8.784218 1.104989 9.491859 7.939430 4.503042 6.949311 2.544643 2.532478 9.477670 0.000000 2.650526 6.074008 4.022677 11.420158 11.051571 4.884216 10.582402 3.967580 4.904934 6.820471 6.252215 4.803519 6.164919 2.173088 8.275257 1.102353 9.161475 7.020119 4.616004 6.892714 3.106050 2.534630 8.823522 1.793035 0.000000 2.668612 5.922720 4.300808 11.375852 11.000603 4.899202 10.536984 3.975700 4.901172 6.791808 6.226351 4.800653 6.147043 2.175732 8.236823 1.102552 9.123015 6.984731 4.620692 6.873488 2.531266 3.106524 8.779115 1.792347 1.787768 0.000000 6.663325 7.017300 7.665407 2.442871 3.295577 6.696595 2.124575 5.355177 5.328318 2.913035 4.302751 4.287257 2.927588 7.155675 2.204099 8.664106 1.090687 4.810917 4.738077 2.283668 6.879697 6.933839 3.119454 9.218918 9.063794 9.031574 0.000000 0.9137234 0.1880434 0.1572369 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= 180 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6396 LenP2D= 21043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -870.903478495045 -871.081943103307 -0.178464608262 -871.344723660025 -0.262780556718 -871.309930328026 0.034793331998 -871.348123847122 -0.038193519095 -871.396734178606 -0.048610331484 -871.399940090958 -0.003205912352 -871.400222794925 -0.000282703967 -871.400346254614 -0.000123459689 -871.400387487056 -0.000041232442 -871.400319370332 0.000068116725 -871.400318829634 0.000000540698 -871.400319615978 -0.000000786344 -871.400319552481 0.000000063498 -871.400319649335 -0.000000096854 -871.400319653381 -0.000000004046 -871.400319653554 -0.000000000172 -871.400319653561 -0.000000000008 -871.400319653586 -0.000000000024 -871.400319654 19 8.689758588754e+02 -4.320197039701e+03 1.439149306467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98857200e+00 2.44879817e+00 -1.85536201e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013583156 0.015726025 -0.001873274 -0.042948078 -0.089256124 0.004825061 0.098182635 0.006905562 -0.003429382 -0.064912131 0.078729569 -0.000557981 -0.021041199 -0.094933761 0.004824271 -0.044931951 0.053661589 -0.000510880 0.075967647 0.012598136 -0.003699949 -0.005595817 -0.011367528 0.000712490 -0.019975156 0.011225185 0.000348560 -0.008782756 0.004410368 0.000175835 0.005816614 -0.014964320 0.000433790 0.005043554 0.004256509 -0.000383818 -0.009482756 0.004165252 0.000249128 0.001731499 -0.007946217 0.000774691 0.009255517 -0.016662532 0.000292129 0.012571073 0.001350878 -0.000359279 -0.002336650 0.012889170 -0.000467402 0.001819390 0.003682298 -0.000247473 0.001704024 0.003019383 -0.000135610 0.001717510 0.000813699 -0.000085167 0.000638267 0.004806272 -0.001029008 0.000764061 0.004643775 0.000705338 -0.002721560 0.005993181 -0.000134677 0.002496112 0.005270282 -0.000185767 -0.002607275 0.001520259 0.002370420 -0.002147937 0.000555313 -0.002824440 -0.003807794 -0.001092226 0.000212394 0.098182635 0.025544971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -871.432192837993 -871.434549437902 -0.002356599909 -871.434357260817 0.000192177085 -871.434577922461 -0.000220661644 -871.434580557327 -0.000002634866 -871.434587046136 -0.000006488808 -871.434606910561 -0.000019864425 -871.434605646288 0.000001264273 -871.434607144702 -0.000001498414 -871.434607147233 -0.000000002531 -871.434607175430 -0.000000028197 -871.434607178013 -0.000000002583 -871.434607179157 -0.000000001144 -871.434607179216 -0.000000000060 -871.434607179197 0.000000000019 -871.434607179 15 8.676598468538e+02 -4.272151186815e+03 1.416015964493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85927 0.95069 0.90476 1.03723 1.11507 1.27110 0.22077 0.27100 0.44630 1.13277 0.85882 0.99182 0.93138 1.23654 1.00859 1.03752 0.39369 0.26038 0.35142 1.13279 0.85878 0.99570 0.92807 0.90830 1.36282 1.00661 0.20809 0.43585 0.33226 1.13278 0.85882 0.99162 0.93784 1.15556 1.08861 1.03497 0.33607 0.30444 0.37607 1.13276 0.85884 0.99010 0.93602 1.34430 0.88727 1.05435 0.44803 0.19745 0.37695 1.15966 0.83050 0.89310 0.64909 0.96591 0.98013 0.96318 0.12634 0.15614 0.26275 1.15967 0.83055 0.90019 0.61035 1.00124 0.94568 0.96508 0.15596 0.02077 0.31230 1.17444 0.81391 0.77866 0.30469 0.79395 0.94657 0.79312 -0.00720 -0.03065 0.18041 1.17431 0.81389 0.75606 0.41011 0.89698 0.82038 0.87384 -0.10974 -0.09854 0.22460 1.17431 0.81397 0.75373 0.42276 0.90608 0.91450 0.80092 -0.12775 -0.42171 0.21955 1.17438 0.81390 0.75492 0.60985 0.91250 0.96792 0.73039 0.16513 0.16433 0.21462 1.17430 0.81409 0.74815 0.53692 0.91744 0.92847 0.79646 -0.00066 0.12897 0.27505 1.17440 0.81391 0.75358 0.59507 0.93198 0.93732 0.73293 0.14404 0.09315 0.21590 1.17445 0.81417 0.75099 0.61910 0.89331 0.71236 0.96771 0.07539 0.07539 0.17337 1.17442 0.81395 0.76321 0.53754 0.91985 0.97301 0.70842 0.01347 0.15312 0.21069 1.17420 0.81433 0.72530 0.69599 0.84714 0.93219 0.94566 0.10594 0.19634 0.23527 1.17438 0.81411 0.76266 0.49843 0.79461 0.96144 0.83255 -0.00600 0.12851 0.23625 0.50495 0.20253 0.51436 0.22235 0.51477 0.24921 0.51392 0.26456 0.51393 0.26308 0.50433 0.20971 0.50623 0.28103 0.50680 0.24719 0.50742 0.25256 0.50939 0.22070 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.208557 -0.202921 -0.169258 -0.216776 -0.226080 0.013197 0.098216 0.252101 0.238106 0.543628 -0.507937 -0.319196 -0.392281 -0.256229 -0.267679 -0.672372 -0.196946 0.292519 0.263289 0.236024 0.221524 0.222992 0.285962 0.212739 0.246001 0.240018 0.269916 0.00000 2.22170820e+00 2.65362263e+00 -2.01467817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6470 6.7448 -0.5121 8.8116 -134.6753 -99.4823 -98.4500 18.5027 -1.7735 -2.1556 -23.8061 11.3869 12.4192 18.5027 -1.7735 -2.1556 304.2595 64.8313 16.0578 0.4583 66.2345 -16.3611 -3.3395 0.3517 8.5903 -2.0673 -7927.1292 -1466.1720 -139.9705 278.2154 115.2759 97.3529 -3.0670 116.5793 24.0887 -1359.5392 -1057.9226 -257.6821 5.5346 37.4740 -11.3861 0 -871.4346072 7.394E-9 6.892E-5 -17.6992314,8.4658911,9.2333403,13.7562681,-1.3185689,-1.6026419 C01 [X(C10H10N2O5)] 2.2217082 2.6536226 -0.2014678 @ 0.000008154 0.000008435 -0.000056394 -0.000030595 -0.000009330 -0.000051628 -0.000072043 -0.000024025 -0.000052365 0.000025310 -0.000005863 0.000063338 0.000038755 0.000195145 0.000066490 0.000085713 0.000083807 0.000161832 -0.000020619 -0.000184579 -0.000193021 -0.000075539 0.000179606 -0.000008482 -0.000058525 -0.000142630 -0.000041098 0.000003776 0.000164226 -0.000023366 0.000155997 -0.000110425 0.000021482 0.000191692 -0.000029667 -0.000001475 -0.000094768 -0.000116384 -0.000001078 -0.000044454 -0.000062874 0.000039580 -0.000006768 0.000023672 0.000001242 -0.000030652 0.000009955 -0.000029117 -0.000064275 -0.000012457 0.000055057 -0.000016436 0.000028198 0.000000962 -0.000013200 0.000004068 0.000009578 -0.000004739 0.000005492 0.000007336 0.000002327 0.000012920 -0.000000412 -0.000015826 -0.000002310 0.000001115 0.000000022 0.000000240 0.000002333 0.000005378 -0.000008268 -0.000001284 0.000008683 -0.000003024 0.000013694 0.000013261 -0.000002854 0.000012797 0.000009372 -0.000001075 0.000002885 228.11739999999986 AuxInfo=1/0/N:16,14,13,12,15,17,11,10,9,8,7,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;;s9s10;s8;s10s12;s1;s10;s14;s7s15;s11;s12;s13;s14;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000245304 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:16,14,13,12,15,17,11,10,9,8,7,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;;s9s10;s8;s10s12;s1;s10;s14;s7s15;s11;s12;s13;s14;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17693.inp" -scrdir="/scratch/" chk=000245304-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 000245304 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 0.000070 0.013037 0.003790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.891641e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.0407595890 190 448 190 62 62 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 27 27 27 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 0 228.11739999999986 AuxInfo=1/0/N:16,14,13,12,15,17,11,10,9,8,7,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;;s9s10;s8;s10s12;s1;s10;s14;s7s15;s11;s12;s13;s14;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.092638 0.000000 2.695869 2.281221 0.000000 8.957640 8.563755 9.594881 0.000000 8.490750 7.103681 8.502076 2.292310 0.000000 2.884828 1.295378 1.286393 8.518324 7.339945 0.000000 8.059582 7.329261 8.466578 1.297949 1.294708 7.355622 0.000000 1.374596 3.649505 2.930546 7.606885 7.123533 2.552990 6.688625 0.000000 2.414402 2.369108 2.388861 7.310722 6.415596 1.483591 6.229038 1.431657 0.000000 4.254375 4.164335 4.801323 4.862658 4.250820 3.785481 3.841604 2.881417 2.461830 0.000000 3.705925 2.758797 3.580850 6.060639 5.023024 2.459853 4.916177 2.469554 1.405342 1.418340 0.000000 2.471891 4.785457 4.324793 6.668699 6.580565 3.828177 5.919678 1.427008 2.443039 2.465001 2.814297 0.000000 3.738791 4.984811 5.070340 5.277135 5.236980 4.293860 4.525073 2.462329 2.812078 1.427386 2.434447 1.399597 0.000000 1.491656 5.572396 4.078475 9.560012 9.411958 4.376082 8.812477 2.473710 3.785130 5.182784 4.941697 2.900664 4.299671 0.000000 5.713448 5.026733 6.032223 3.589658 2.793436 4.930004 2.451575 4.341534 3.778646 1.461031 2.475449 3.823321 2.548159 6.622733 0.000000 2.411263 6.156969 4.364376 11.055213 10.804543 4.996574 10.268513 3.713319 4.813531 6.555537 6.114346 4.388589 5.782282 1.523875 8.012445 0.000000 6.657230 6.378988 7.282365 2.339836 2.382610 6.224645 1.459115 5.294499 4.977161 2.523464 3.767294 4.465902 3.068809 7.362485 1.363897 8.828318 0.000000 4.559562 2.398247 3.817623 6.200838 4.778109 2.608251 4.958056 3.444180 2.147096 2.191208 1.094770 3.908513 3.440411 5.893124 2.699740 6.957419 4.063573 0.000000 2.740263 5.760360 5.039720 7.177959 7.376753 4.728132 6.584332 2.184978 3.439872 3.446366 3.906890 1.092749 2.154802 2.560946 4.700181 4.078519 5.129201 5.001141 0.000000 4.618449 6.055432 6.142432 4.725931 5.154471 5.388769 4.217824 3.442612 3.906903 2.190958 3.434063 2.150693 1.094979 4.922651 2.800893 6.443108 2.798482 4.360742 2.456293 0.000000 2.126652 5.935804 4.781696 9.286132 9.280013 4.851770 8.610748 2.754960 4.092298 5.152844 5.092252 2.835762 4.155209 1.108017 6.535662 2.192390 7.165865 6.081186 2.326795 4.648114 0.000000 2.123784 6.112024 4.552703 9.353269 9.358162 4.860042 8.681675 2.764502 4.119874 5.209488 5.146123 2.855608 4.196389 1.107690 6.602234 2.190139 7.229852 6.145045 2.323994 4.686861 1.808676 0.000000 6.256303 4.781550 6.119304 3.884763 2.391710 4.949565 2.601221 4.919697 4.062870 2.195504 2.658858 4.660346 3.506550 7.321691 1.098791 8.630041 2.093672 2.414167 5.620248 3.882824 7.299297 7.372748 0.000000 3.385432 7.245367 5.459449 11.645893 11.571529 6.079749 10.946868 4.591478 5.798115 7.345487 7.043943 5.030160 6.424291 2.163162 8.784218 1.104988 9.491859 7.939430 4.503041 6.949311 2.544643 2.532477 9.477669 0.000000 2.650527 6.074008 4.022676 11.420158 11.051572 4.884216 10.582402 3.967580 4.904934 6.820471 6.252215 4.803519 6.164919 2.173088 8.275257 1.102353 9.161475 7.020119 4.616004 6.892714 3.106050 2.534630 8.823522 1.793035 0.000000 2.668612 5.922719 4.300808 11.375853 11.000603 4.899203 10.536983 3.975700 4.901172 6.791808 6.226351 4.800653 6.147044 2.175732 8.236823 1.102552 9.123015 6.984731 4.620692 6.873488 2.531266 3.106523 8.779115 1.792346 1.787769 0.000000 6.663325 7.017301 7.665407 2.442871 3.295577 6.696595 2.124575 5.355176 5.328318 2.913035 4.302751 4.287257 2.927588 7.155675 2.204099 8.664106 1.090687 4.810917 4.738077 2.283668 6.879697 6.933839 3.119455 9.218918 9.063794 9.031574 0.000000 C10H10N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:16,14,13,12,15,17,11,10,9,8,7,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;;s9s10;s8;s10s12;s1;s10;s14;s7s15;s11;s12;s13;s14;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9137234 0.1880433 0.1572369 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= 7503 NPrTT= 39168 LenC2= 6396 LenP2D= 21043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -870.902553169668 -871.083020806535 -0.180467636867 -871.372051665183 -0.289030858647 -870.865652309872 0.506399355311 -871.380544998393 -0.514892688522 -871.251275288475 0.129269709919 -871.432198825224 -0.180923536750 -871.433989512639 -0.001790687415 -871.434554890693 -0.000565378054 -871.434597925376 -0.000043034683 -871.434603762537 -0.000005837161 -871.434607964240 -0.000004201703 -871.434607583783 0.000000380457 -871.434607927786 -0.000000344003 -871.434607804153 0.000000123633 -871.434608227607 -0.000000423455 -871.434608244353 -0.000000016746 -871.434608244485 -0.000000000132 -871.434608244726 -0.000000000241 -871.434608244739 -0.000000000013 -871.434608244754 -0.000000000015 -871.434608245 21 8.676598478875e+02 -4.272151163127e+03 1.416015947405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121615. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 1.39D+03 2.69D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 8.18D+02 8.01D+00. 81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 2.71D+00 1.90D-01. 81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 2.34D-03 4.14D-03. 69 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 3.75D-07 6.61D-05. 18 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 3.95D-11 7.37D-07. 3 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 7.13D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.450 5.519 161.461 -4.408 3.690 67.383 679.087 30.389 401.143 -34.383 25.161 118.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350.800S 2018-01-22T14:37:42.000+01:00 -18.83959 -18.80976 -18.80738 -18.79837 -18.79758 -14.22179 -14.20971 -10.02930 -9.99728 -9.99333 -9.97686 -9.96739 -9.96409 -9.96379 -9.96190 -9.95914 -9.91692 -1.11886 -1.10542 -1.02066 -0.96227 -0.95016 -0.84235 -0.79284 -0.76301 -0.74711 -0.72181 -0.66746 -0.65493 -0.61913 -0.57961 -0.57116 -0.52885 -0.52636 -0.49935 -0.49285 -0.48164 -0.47343 -0.46648 -0.46499 -0.45843 -0.44629 -0.44110 -0.43281 -0.40025 -0.39922 -0.39596 -0.38064 -0.37063 -0.36196 -0.36094 -0.33599 -0.32419 -0.29224 -0.28644 -0.27459 -0.26549 -0.26179 -0.25536 -0.24275 -0.23677 -0.23653 -0.14892 -0.14484 -0.08339 -0.07922 -0.01879 0.00307 0.04019 0.05650 0.06007 0.06228 0.06523 0.07409 0.09744 0.11139 0.11530 0.13077 0.13334 0.13510 0.14168 0.15224 0.15857 0.15962 0.17560 0.18096 0.19493 0.20766 0.21235 0.21626 0.22292 0.24035 0.24628 0.24837 0.25634 0.27229 0.27342 0.27463 0.28057 0.29047 0.29659 0.29925 0.31085 0.32058 0.33112 0.33906 0.35422 0.37066 0.37369 0.37671 0.38515 0.39225 0.40645 0.42176 0.42988 0.43329 0.46569 0.47328 0.48315 0.50391 0.50859 0.52186 0.53009 0.53591 0.54644 0.57072 0.57735 0.58913 0.60892 0.62610 0.63218 0.65344 0.66405 0.67161 0.69822 0.70992 0.71699 0.72551 0.75761 0.76859 0.79512 0.80513 0.81453 0.82733 0.85067 0.86409 0.88728 0.91203 0.93253 0.93862 0.96962 0.98352 1.02095 1.04309 1.04665 1.05543 1.05773 1.07174 1.09677 1.16729 1.19110 1.24984 1.25324 1.27841 1.31551 1.34105 1.36253 1.42150 1.53814 1.55532 1.70003 1.72346 1.77041 22.21231 22.44413 22.46653 22.51077 22.54537 22.60134 22.60649 22.67623 22.68698 22.73661 31.29745 31.32505 41.44271 41.44773 41.51399 41.53737 41.54490 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.208574 -0.202920 -0.169254 -0.216775 -0.226078 0.013190 0.098214 0.252129 0.238096 0.543647 -0.507921 -0.319181 -0.392317 -0.256228 -0.267675 -0.672363 -0.196939 0.292516 0.263277 0.236018 0.221523 0.222990 0.285958 0.212739 0.246000 0.240015 0.269914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C C C C C -0.208574 -0.202920 -0.169254 -0.216775 -0.226078 0.013190 0.098214 0.252129 0.238096 0.543647 -0.215405 -0.055904 -0.156299 0.188285 0.018282 0.026391 0.072976 0.00000 2.24533173e+00 -2.64121634e+00 2.57798882e-02 3.14450352e+02 5.51909980e+00 1.61460854e+02 -4.40846049e+00 3.68951246e+00 6.73830619e+01 -0.0008 -0.0004 0.0003 2.2206 4.5556 6.6167 36.6377 38.7364 42.7202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6344 38.7017 42.7084 68.6671 87.7165 102.6169 121.0461 139.6857 148.9888 198.7385 218.1048 225.4251 243.1691 294.8153 321.5924 367.6187 375.6886 402.4136 443.2314 516.1161 534.3270 565.9388 605.7905 653.5808 660.4389 682.3209 701.7393 749.0016 753.7866 774.6657 812.9555 836.9701 849.9379 889.7212 924.1411 929.2769 937.9030 962.0902 1005.9396 1018.0061 1066.3215 1116.5064 1129.5162 1166.2083 1192.9453 1209.2347 1220.1711 1245.4814 1263.1310 1265.2847 1291.9673 1298.6781 1359.9103 1365.8020 1378.9937 1384.9803 1405.5887 1434.7110 1460.5603 1471.8784 1483.4565 1502.3976 1552.8318 1620.8673 1636.7075 2973.8102 3004.1560 3040.5425 3101.4727 3117.7719 3122.1848 3149.4691 3164.8257 3179.5077 3199.9034 9.2211 6.6741 7.4927 7.1716 5.2476 2.1535 4.9142 3.0517 3.6200 8.2208 7.4927 2.5180 1.5319 6.5576 5.0131 5.0451 4.4572 5.5486 4.1831 5.4055 3.8961 5.8174 5.2984 7.1995 7.2604 8.5097 7.2960 4.0191 5.0857 7.1629 1.3351 1.2154 1.7650 4.0681 4.4438 1.5108 5.9028 1.3761 1.2723 2.4398 3.0535 2.2539 1.4203 1.5702 2.7179 6.6274 2.0001 1.6573 3.6296 1.1713 1.5268 2.4422 2.4344 1.8349 5.6896 4.2660 1.2550 5.4383 1.0384 1.1459 1.1043 2.3563 7.0217 6.4544 5.8399 1.0553 1.0369 1.1085 1.0988 1.1019 1.0896 1.0893 1.0922 1.0948 1.0952 0.0073 0.0059 0.0081 0.0199 0.0238 0.0134 0.0424 0.0351 0.0473 0.1913 0.2100 0.0754 0.0534 0.3358 0.3055 0.4017 0.3707 0.5294 0.4842 0.8484 0.6554 1.0978 1.1456 1.8120 1.8658 2.3342 2.1168 1.3284 1.7025 2.5326 0.5199 0.5016 0.7512 1.8974 2.2360 0.7687 3.0593 0.7505 0.7585 1.4897 2.0456 1.6554 1.0676 1.2582 2.2789 5.7097 1.7545 1.5147 3.4119 1.1048 1.5016 2.4268 2.6526 2.0167 6.3746 4.8212 1.4609 6.5954 1.3051 1.4626 1.4318 3.1337 9.9757 9.9909 9.2172 5.4984 5.5134 6.0378 6.2271 6.3107 6.2579 6.3658 6.4456 6.5206 6.6073 1.5164 0.6537 0.1581 3.0764 3.5786 1.8808 1.5171 1.1785 0.8370 2.5538 0.1996 0.2260 1.1990 1.3113 1.0445 1.2973 1.2573 3.9811 0.4746 3.0927 12.1178 30.3131 21.7225 7.2954 2.7962 7.9391 2.9588 5.6992 7.0226 7.4568 43.8815 7.1609 27.9851 54.8158 15.9335 3.8850 39.0546 1.0715 53.1162 95.1988 48.8232 0.8116 6.3368 194.1299 395.3145 266.4846 314.5815 20.1274 192.5512 6.6134 1.7862 4.4527 12.2666 10.6048 204.6401 82.7126 48.0348 20.8808 13.7023 62.6692 23.6364 97.7272 14.9869 329.9009 110.3989 28.2349 18.5555 24.0232 20.7171 24.5338 0.5250 4.3239 2.8973 7.6486 12.4345 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.03 -0.15 0.05 -0.12 0.14 0.01 0.38 0.01 -0.01 0.41 0.00 0.00 -0.16 -0.01 0.03 0.07 0.01 -0.01 0.09 0.01 0.01 -0.08 0.01 0.01 -0.05 0.01 0.00 -0.17 0.00 0.00 -0.11 0.00 0.01 -0.19 0.01 0.01 -0.22 -0.02 -0.03 -0.02 0.00 0.00 -0.14 -0.03 -0.06 0.13 0.01 0.00 0.05 0.01 0.00 -0.08 0.01 0.01 -0.24 0.01 0.00 -0.30 -0.11 -0.05 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