Gaussian 09 GINC-KIMIK2034 CBGUSER 000146008 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.0743609999999 0 1 AuxInfo=1/0/N:13,14,10,12,11,15,8,9,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.4/rA:23P4OOOO1N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s7;s8;s9;s8;s10s11;s12;s6s14;s10;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1958.inp" -scrdir="/scratch/" chk=000146008.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 2 3 4 5 9 22 23 7 15 8 9 10 12 11 13 16 13 17 14 18 19 15 20 21 1.6155 1.6175 1.6183 1.5011 1.367 0.9809 0.981 1.3466 1.3527 1.4105 1.3923 1.4052 1.4015 1.397 1.3918 1.0878 1.3893 1.0835 1.3874 1.0876 1.0857 1.38 1.0836 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 6 6 8 7 7 10 2 2 7 8 8 13 9 9 13 8 8 14 10 10 11 12 12 15 6 6 14 1 1 1 1 1 1 2 3 4 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 15 15 15 3 4 5 4 5 5 9 22 23 15 8 9 9 10 12 12 7 11 11 13 16 16 13 17 17 14 18 18 11 19 19 15 20 20 14 21 21 104.1956 102.5923 115.3465 102.9243 115.6861 114.4054 125.0423 118.9128 118.883 118.2098 121.8506 120.0901 118.0593 120.3318 118.0841 121.5842 120.1109 118.2705 121.6186 120.3967 120.6064 118.9969 120.0131 123.1318 116.8542 120.197 120.7161 119.0869 119.5805 120.1314 120.288 117.5385 121.176 121.2855 124.12 115.0536 120.8264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 15 15 7 7 6 6 9 9 6 6 8 8 7 7 12 12 7 7 10 10 2 2 7 7 8 8 16 16 9 9 17 17 8 8 18 18 12 12 20 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 2 2 2 3 3 3 4 4 4 9 9 7 7 15 15 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 22 22 22 23 23 23 7 11 8 9 14 21 10 12 10 12 2 11 2 11 13 16 13 16 14 18 14 18 13 17 13 17 11 19 11 19 10 19 10 19 15 20 15 20 6 21 6 21 67.9046 174.9364 -60.0138 -176.1535 77.062 -48.4439 173.1767 -78.8201 47.512 179.9999 0.015 -0.0025 179.9905 -0.0002 -179.9998 179.99 0.003 -0.0031 -179.9901 0.016 -179.9997 -179.9908 -0.0064 0.0104 -179.9706 179.9969 0.0159 -0.001 179.9943 -179.9878 0.0075 179.9934 -0.3536 0.0088 179.6617 -0.0081 -179.9152 179.9732 0.0661 -0.0013 179.9056 -179.6756 0.2313 -0.0014 -179.9987 -179.9968 0.0059 0.0021 -179.9983 179.9994 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5524 LenP2D= 18544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.67D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00158 0.00306 0.00832 0.02032 0.02046 0.02095 0.02134 0.02152 0.02168 0.02191 0.02214 0.02219 0.02266 0.02289 0.02304 0.02338 0.02933 0.09059 0.09884 0.12736 0.13443 0.14678 0.15720 0.15952 0.15995 0.16015 0.16033 0.16245 0.16718 0.17130 0.20528 0.22032 0.22298 0.23200 0.23834 0.24995 0.25129 0.28641 0.33770 0.35076 0.35103 0.35315 0.35422 0.35566 0.35796 0.37679 0.38715 0.42754 0.43783 0.43987 0.44919 0.45985 0.46665 0.47163 0.47785 0.48485 0.50850 0.51605 0.52800 0.53487 0.56096 0.67774 RFO step: Lambda=-7.36688256D-09. 1 2 0.00015805 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.26858 3.25640 3.21146 2.98903 2.66946 1.87398 1.87796 2.61980 2.54519 2.74209 2.71915 2.70556 2.70982 2.64045 2.63718 2.07121 2.69880 2.07067 2.63638 2.07139 2.06894 2.70740 2.06789 2.07254 1.75542 1.66081 2.11944 1.86704 1.99754 2.01637 2.17530 1.98373 1.97959 2.04924 2.14623 2.08524 2.05172 2.09607 2.04371 2.14340 2.02739 2.13056 2.12411 2.09703 2.08064 2.10551 2.08886 2.09412 2.10016 2.08868 2.08156 2.11294 2.10848 2.09981 2.07485 2.07421 2.11981 2.08916 2.16427 2.02459 2.09432 1.15887 3.05016 -1.06502 -2.60884 1.95033 -0.30689 -0.36079 1.43210 -2.60469 -2.47874 0.71285 0.00359 -3.13936 0.00177 -3.13936 3.13189 -0.00650 -0.00837 3.13642 0.05117 -3.14022 -3.09171 0.00009 0.00559 -3.13819 -3.13939 0.00001 0.00412 -3.13839 -3.13419 0.00649 3.09976 -0.03193 0.01091 -3.12077 0.00562 3.13676 -3.13375 -0.00261 -0.01389 3.13801 3.11776 -0.01353 0.00070 3.14081 -3.13996 0.00014 -0.00395 3.13717 3.13910 -0.00297 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00006 -0.00003 0.00006 0.00004 0.00010 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00003 0.00038 0.00040 0.00042 0.00006 0.00003 0.00007 0.00013 0.00013 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00005 0.00004 0.00004 0.00001 -0.00003 -0.00001 -0.00005 0.00002 0.00001 0.00004 0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00002 -0.00002 -0.00006 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00004 0.00000 0.00000 0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00006 -0.00005 -0.00009 -0.00020 -0.00016 -0.00019 -0.00009 -0.00010 -0.00004 0.00009 0.00008 0.00000 0.00004 -0.00003 0.00005 0.00003 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00006 0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 -0.00004 0.00005 -0.00003 0.00012 -0.00003 -0.00001 -0.00006 -0.00006 0.00000 -0.00002 0.00005 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00010 -0.00004 0.00006 0.00013 0.00008 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00012 0.00019 0.00024 0.00022 -0.00003 -0.00007 0.00003 0.00022 0.00020 -0.00001 0.00003 -0.00002 0.00008 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00004 0.00005 0.00007 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00006 -0.00005 -0.00008 0.00004 0.00002 0.00003 0.00001 0.00000 0.00002 0.00003 0.00005 -0.00004 -0.00004 -0.00002 -0.00002 0.00005 -0.00006 0.00004 -0.00007 3.26870 3.25636 3.21146 2.98898 2.66939 1.87397 1.87794 2.61985 2.54518 2.74204 2.71918 2.70557 2.70984 2.64046 2.63717 2.07121 2.69881 2.07067 2.63637 2.07139 2.06895 2.70743 2.06789 2.07254 1.75540 1.66077 2.11943 1.86703 1.99764 2.01633 2.17536 1.98386 1.97967 2.04924 2.14622 2.08522 2.05175 2.09607 2.04373 2.14338 2.02743 2.13057 2.12407 2.09703 2.08064 2.10551 2.08888 2.09412 2.10014 2.08868 2.08154 2.11296 2.10848 2.09982 2.07484 2.07421 2.11984 2.08914 2.16428 2.02460 2.09430 1.15886 3.05013 -1.06514 -2.60866 1.95057 -0.30667 -0.36082 1.43203 -2.60467 -2.47852 0.71305 0.00358 -3.13934 0.00175 -3.13928 3.13190 -0.00650 -0.00839 3.13640 0.05119 -3.14018 -3.09166 0.00016 0.00556 -3.13821 -3.13942 0.00000 0.00414 -3.13839 -3.13417 0.00649 3.09972 -0.03199 0.01086 -3.12085 0.00566 3.13678 -3.13372 -0.00261 -0.01390 3.13803 3.11778 -0.01348 0.00066 3.14077 -3.13999 0.00012 -0.00390 3.13711 3.13915 -0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.000603 0.000158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.718115e-09 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 1 1 1 1 2 3 4 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 2 3 4 5 9 22 23 7 15 8 9 10 12 11 13 16 13 17 14 18 19 15 20 21 1.7297 1.7232 1.6994 1.5817 1.4126 0.9917 0.9938 1.3863 1.3469 1.4511 1.4389 1.4317 1.434 1.3973 1.3955 1.096 1.4281 1.0957 1.3951 1.0961 1.0948 1.4327 1.0943 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 6 6 8 7 7 10 2 2 7 8 8 13 9 9 13 8 8 14 10 10 11 12 12 15 6 6 14 1 1 1 1 1 1 2 3 4 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 15 15 15 3 4 5 4 5 5 9 22 23 15 8 9 9 10 12 12 7 11 11 13 16 16 13 17 17 14 18 18 11 19 19 15 20 20 14 21 21 100.5782 95.1575 121.435 106.9735 114.4507 115.5294 124.6355 113.6594 113.4219 117.4129 122.9698 119.4755 117.5547 120.0961 117.0959 122.8078 116.1612 122.0723 121.7025 120.1512 119.2119 120.6368 119.6831 119.9841 120.3303 119.6728 119.2645 121.0626 120.8071 120.3103 118.8799 118.8437 121.4562 119.7 124.0038 116.0003 119.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 15 15 7 7 6 6 9 9 6 6 8 8 7 7 12 12 7 7 10 10 2 2 7 7 8 8 16 16 9 9 17 17 8 8 18 18 12 12 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 2 2 2 3 3 3 4 4 4 9 9 7 7 15 15 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 9 22 22 22 23 23 23 7 11 8 9 14 21 10 12 10 12 2 11 2 11 13 16 13 16 14 18 14 18 13 17 13 17 11 19 11 19 10 19 10 19 15 20 15 20 6 21 6 66.3983 174.7616 -61.0212 -149.4757 111.7458 -17.5836 -20.6717 82.0531 -149.238 -142.0214 40.8433 0.2055 -179.8724 0.1016 -179.8722 179.4442 -0.3727 -0.4793 179.7037 2.9319 -179.9213 -177.1418 0.005 0.3202 -179.8053 -179.8737 0.0008 0.2358 -179.8166 -179.5758 0.3719 177.603 -1.8292 0.6253 -178.8069 0.3219 179.723 -179.5507 -0.1497 -0.7959 179.7946 178.6342 -0.7753 0.0401 179.955 -179.9066 0.0083 -0.2263 179.7465 179.8573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.0743609999999 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74214 1.22748 0.95162 1.02922 1.04428 0.07612 1.83121 1.83105 1.83316 0.16516 0.16533 0.16482 0.57635 0.57542 0.59706 0.38858 0.26635 0.20610 1.13208 0.85962 0.91962 0.92887 1.00160 1.22206 1.29878 0.22329 0.42252 0.49596 1.13216 0.85967 0.92328 0.93563 1.11579 1.26327 1.13362 0.38490 0.49848 0.41877 1.13216 0.85968 0.92478 0.93368 1.04753 1.13919 1.32467 0.30259 0.43535 0.55878 1.13256 0.85913 0.95676 0.99035 1.16837 1.14353 1.07357 0.44808 0.43320 0.37242 1.15971 0.83030 0.88877 0.73978 1.07604 1.04111 0.82135 0.09309 0.05428 0.26817 1.17420 0.81371 0.76400 0.34848 0.93915 0.89749 0.82336 0.05059 0.14516 0.21848 1.17426 0.81382 0.76263 0.35063 0.93418 0.94058 0.78403 -0.19892 -0.22526 0.20318 1.17434 0.81386 0.77879 0.23464 0.84998 0.87868 0.84410 -0.12527 -0.02432 0.17361 1.17432 0.81403 0.75099 0.54768 0.94040 0.92432 0.77412 0.17641 0.08719 0.24562 1.17427 0.81404 0.75282 0.53208 0.96255 0.91262 0.78964 0.15119 0.03736 0.24623 1.17436 0.81400 0.75855 0.52104 0.94007 0.94907 0.73788 0.09971 0.10178 0.22787 1.17436 0.81406 0.75412 0.53373 0.92724 0.95067 0.75295 -0.01078 0.13659 0.23812 1.17433 0.81411 0.75699 0.48679 0.95257 0.93310 0.76287 0.12593 -0.06739 0.23958 1.17438 0.81413 0.77036 0.48126 0.88137 0.97541 0.75012 0.14382 0.17655 0.21676 0.51879 0.24168 0.51692 0.19733 0.51905 0.23022 0.51942 0.24194 0.51788 0.24176 0.52146 0.22505 0.46589 0.12589 0.46570 0.12214 -0.1829 -2.2317 2.2054 3.1428 -55.0692 -90.0633 -101.0109 -1.5060 -10.7830 -3.4260 26.9786 -8.0155 -18.9631 -1.5060 -10.7830 -3.4260 -31.8436 -28.1023 3.3883 36.0775 33.4960 50.9217 25.8354 2.6991 0.9528 14.0284 -2450.0860 -972.1596 -236.4249 -127.2130 -219.9824 52.8576 -2.3932 -21.8003 -3.9538 -662.6655 -678.6045 -229.9234 -60.0727 -2.2253 7.3948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0743609999999 AuxInfo=1/0/N:13,14,10,12,11,15,8,9,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.4/rA:23P4OOOO1N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s7;s8;s9;s8;s10s11;s12;s6s14;s10;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.729658 0.000000 1.723210 2.656218 0.000000 1.699434 2.531456 2.750882 0.000000 1.581728 2.889159 2.779868 2.776129 0.000000 4.286335 2.745288 4.370994 4.680837 5.582023 0.000000 3.971433 2.420396 4.139454 4.825119 4.985971 1.386338 0.000000 5.190975 3.740305 5.233414 6.214713 5.992405 2.493379 1.451050 0.000000 2.786496 1.412615 3.280209 3.917196 3.595103 2.440391 1.438913 2.471388 0.000000 5.459256 4.246061 5.561642 6.743567 5.902578 3.783497 2.497778 1.431718 2.834884 0.000000 3.274500 2.458449 3.795184 4.713714 3.474187 3.727227 2.477084 2.846115 1.397267 2.455311 0.000000 6.396303 4.881031 6.304858 7.243984 7.335078 2.860903 2.461165 1.433975 3.766444 2.516124 4.279226 0.000000 4.668425 3.753482 4.949767 6.112538 4.807078 4.246536 2.860727 2.450402 2.443009 1.395534 1.428142 3.779358 0.000000 6.577119 5.025586 6.440366 7.128230 7.736898 2.454571 2.786690 2.446092 4.225398 3.774482 5.086716 1.395113 4.895732 0.000000 5.612677 4.091755 5.541748 5.927019 6.920055 1.346857 2.335652 2.796175 3.655455 4.226284 4.812532 2.434636 5.033771 1.432693 0.000000 6.529886 5.341912 6.560982 7.838068 6.901915 4.673587 3.486013 2.186960 3.930918 1.096037 3.452428 2.754829 2.169728 4.140183 4.887790 0.000000 2.975727 2.706556 3.721114 4.503296 2.693267 4.603226 3.466754 3.941728 2.164103 3.444890 1.095750 5.374767 2.195619 6.153257 5.780046 4.354817 0.000000 7.339802 5.864548 7.210255 8.277273 8.172940 3.957034 3.460403 2.189645 4.654798 2.756655 4.932311 1.096133 4.143600 2.173922 3.441734 2.540706 6.013029 0.000000 5.316351 4.632797 5.613569 6.846798 5.154466 5.340966 3.955408 3.446780 3.425866 2.165267 2.179130 4.676319 1.094838 5.882380 6.109509 2.506617 2.510325 4.861643 0.000000 7.619960 6.077971 7.420392 8.088247 8.815462 3.422757 3.879570 3.451230 5.318471 4.685426 6.165579 2.176498 5.892346 1.094281 2.191710 4.877362 7.238376 2.531743 6.835182 0.000000 6.112532 4.685856 6.007883 6.148909 7.525313 2.076525 3.315596 3.892798 4.514984 5.322429 5.765577 3.429416 6.094344 2.196940 1.096740 5.973612 6.675111 4.354390 7.177919 2.523169 0.000000 2.307461 3.510531 0.991667 3.378033 2.847835 5.300192 4.955094 5.923345 4.020864 6.076720 4.263415 7.033241 5.345047 7.264250 6.446445 7.019484 4.016555 7.872705 5.855137 8.240651 6.939151 0.000000 2.284358 2.433486 3.143156 0.993773 3.579453 4.072105 4.464224 5.905181 3.817137 6.622606 4.848091 6.792872 6.181741 6.519026 5.236218 7.712795 4.847150 7.861302 7.025865 7.424085 5.345110 3.939790 0.000000 1.0437720 0.3450730 0.2795934 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5516 LenP2D= 18412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1043.18739599084 -1043.08822546043 0.099170530411 -1043.39794165693 -0.309716196505 -1042.74654373539 0.651397921539 -1043.61612325046 -0.869579515063 -1043.65150210852 -0.035378858061 -1043.65500827693 -0.003506168413 -1043.65521087415 -0.000202597224 -1043.65529422029 -0.000083346134 -1043.65530032208 -0.000006101793 -1043.65523805823 0.000062263854 -1043.65523773032 0.000000327908 -1043.65523836483 -0.000000634510 -1043.65523840998 -0.000000045152 -1043.65523842959 -0.000000019612 -1043.65523843027 -0.000000000675 -1043.65523843041 -0.000000000145 -1043.65523843041 0.000000000008 -1043.65523843 18 1.040980837228e+03 -4.669077895125e+03 1.477405685106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19456573e-02 -8.78011221e-01 8.67655315e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002085278 0.014980132 0.001043931 0.022501439 0.044949511 0.009126659 -0.002123244 -0.024334883 0.053843678 -0.011765874 0.051382968 0.004502488 -0.030387090 -0.051338297 -0.067607520 0.006604262 0.036619450 -0.000416223 0.003900618 0.008981790 -0.000509398 0.008887036 -0.020323605 0.000340197 -0.023910085 -0.036837490 0.000197271 -0.002417637 -0.021736405 0.000230410 -0.005768743 0.004728887 0.000797738 0.023002169 0.002470489 0.000343535 0.021102783 -0.011487746 0.000646172 0.023378369 -0.019708219 0.000605758 -0.034993291 0.023961811 -0.000828999 0.006001578 -0.001867608 0.000073117 -0.007376752 0.002458856 -0.001120493 0.002002049 -0.006337784 0.000095811 -0.001741829 -0.005583229 -0.000086198 0.006209719 0.003011611 0.000031207 0.001030351 0.008018631 -0.000111457 -0.000994503 -0.003554692 0.002576293 -0.001056046 0.001545823 -0.003773979 0.067607520 0.019366516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.70278163901 -1043.70279349657 -0.000011857562 -1043.70279258002 0.000000916551 -1043.70279366933 -0.000001089314 -1043.70279368967 -0.000000020336 -1043.70279370534 -0.000000015671 -1043.70279370574 -0.000000000402 -1043.70279370578 -0.000000000045 -1043.70279370579 -0.000000000002 -1043.70279371 9 1.039415340390e+03 -4.606805539621e+03 1.447252920071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.547306 -18.823403 -18.815682 -18.811864 -18.771603 -14.010385 -9.990378 -9.960235 -9.949646 -9.941202 -9.936901 -9.929271 -9.929092 -9.926880 -9.924943 -6.515498 -4.732089 -4.731742 -4.731256 -1.017614 -0.967994 -0.958403 -0.905121 -0.877905 -0.790152 -0.747811 -0.701368 -0.690968 -0.625155 -0.597705 -0.590490 -0.557075 -0.522044 -0.510718 -0.495403 -0.473321 -0.453888 -0.428165 -0.415871 -0.406587 -0.398494 -0.384472 -0.373247 -0.368465 -0.360246 -0.356265 -0.341407 -0.333815 -0.320609 -0.314860 -0.308218 -0.296704 -0.277222 -0.266146 -0.261367 -0.246591 -0.215648 -0.212829 -0.099261 -0.079339 -0.064901 -0.031227 -0.010411 0.009493 0.027164 0.041734 0.072173 0.075467 0.094316 0.099796 0.111208 0.114959 0.124535 0.133478 0.145377 0.154327 0.174553 0.191662 0.208310 0.226269 0.233216 0.240943 0.246216 0.259228 0.277063 0.292712 0.300237 0.317034 0.321956 0.332102 0.338947 0.341747 0.346305 0.353197 0.360560 0.366791 0.377077 0.380886 0.390841 0.400469 0.403277 0.412858 0.430743 0.435004 0.440521 0.456325 0.468407 0.500964 0.514582 0.522857 0.551404 0.572818 0.576557 0.589854 0.598524 0.603939 0.615849 0.622177 0.631173 0.641758 0.671234 0.686623 0.693441 0.710746 0.720977 0.735500 0.746392 0.764487 0.775098 0.801861 0.825516 0.835781 0.882287 0.897660 0.908312 0.934720 0.951130 0.968901 0.979896 0.990012 1.006077 1.084761 1.114084 1.118839 1.156505 1.166587 1.219930 1.262063 1.344016 1.382059 1.404184 1.481380 1.495440 1.575872 1.748117 4.573214 4.616632 4.668160 6.111000 22.246958 22.444752 22.529798 22.542765 22.589076 22.631787 22.681848 22.708415 22.758097 31.534010 41.369697 41.434038 41.463248 41.538296 166.448829 106.133842 29.115870 29.117621 29.117320 29.118660 22.045951 15.956104 15.953161 15.955520 15.953692 15.954575 15.955090 15.955598 15.954128 15.954576 15.610743 14.676663 14.678693 14.675840 2.500802 2.694517 2.754033 2.867610 1.846851 1.607783 1.691500 1.691737 1.828070 2.164365 1.635063 1.598103 1.800866 1.983013 1.758100 1.421253 1.282296 1.493051 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-0.10457 -0.11751 -0.32329 -0.02331 -0.02734 0.01920 -0.06640 -0.07357 -0.01640 0.10776 -0.02472 -0.00310 0.07620 -0.04774 0.26560 0.09111 0.14647 -0.02896 0.07229 0.18530 0.06437 0.10028 0.12778 0.16813 -0.10813 -0.00923 0.08713 0.04862 -0.16804 -0.08369 0.14985 -0.08154 0.07322 0.39766 -0.14229 -0.06341 0.23650 0.34277 1.19713 -0.52732 -1.22364 -0.24583 0.18295 -0.14910 0.08182 0.29202 0.09278 0.63603 -0.40235 0.23057 -0.03529 0.01162 -0.08015 -0.03279 0.05466 0.11348 0.03643 -0.16104 -0.01529 -0.06707 0.12752 0.06785 -0.09964 0.26277 0.00963 0.05997 -0.13788 -0.03647 -0.00058 0.00022 0.00210 0.00218 -0.00173 0.00050 -0.00445 -0.00166 0.00094 0.00809 0.03955 -0.02565 -0.00551 0.01415 -0.00911 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74226 1.22732 0.95372 1.02799 1.05631 0.19480 1.82876 1.83102 1.82842 0.16571 0.16459 0.16603 0.54363 0.57775 0.53762 0.28531 0.20808 0.28154 1.13235 0.85939 0.93550 0.94467 1.00279 1.18934 1.23780 0.30912 0.44725 0.49823 1.13239 0.85946 0.94221 0.94917 1.19239 1.24581 0.99199 0.49262 0.50849 0.32898 1.13237 0.85948 0.94065 0.95383 1.14700 1.01181 1.28161 0.46202 0.33159 0.53881 1.13276 0.85900 0.97151 1.00459 1.08199 1.03201 1.19045 0.42118 0.39909 0.48889 1.15979 0.83025 0.89235 0.75148 1.08537 1.00459 0.82251 0.11888 0.04972 0.27410 1.17433 0.81381 0.75897 0.43720 0.91836 0.87100 0.80250 0.06775 0.12427 0.22272 1.17436 0.81389 0.75888 0.41107 0.91353 0.92306 0.77239 -0.20138 -0.22315 0.20943 1.17445 0.81389 0.77457 0.31418 0.81956 0.87829 0.82715 -0.07555 -0.05688 0.18249 1.17436 0.81406 0.75140 0.55844 0.93664 0.91223 0.77054 0.16605 0.09333 0.24666 1.17434 0.81409 0.75004 0.56448 0.95036 0.90220 0.77933 0.15341 0.03190 0.24564 1.17441 0.81403 0.75888 0.53015 0.92718 0.94069 0.73549 0.10648 0.08969 0.23165 1.17441 0.81412 0.75525 0.53812 0.91239 0.94264 0.75012 -0.04041 0.13613 0.23823 1.17440 0.81415 0.75665 0.51258 0.93491 0.92186 0.75595 0.11603 -0.05435 0.24398 1.17444 0.81416 0.77145 0.50007 0.87235 0.96135 0.74348 0.13649 0.16684 0.22044 0.51422 0.24728 0.50761 0.21017 0.51437 0.23843 0.51458 0.24963 0.51320 0.25390 0.51609 0.24007 0.46711 0.13218 0.46104 0.11810 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 P O O O O N C C C C C C C C C H H H H H H H H 1.379128 -0.556429 -0.643507 -0.659168 -0.581454 0.010962 -0.190900 0.447922 0.347854 -0.423718 -0.365793 -0.308673 -0.220989 -0.176164 -0.361073 0.238495 0.282217 0.247199 0.235787 0.232899 0.243839 0.400713 0.420854 0.00000 1.81889475e+00 -4.07783165e-01 6.30766892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6232 -1.0365 1.6032 5.0018 -95.0203 -83.8592 -93.5848 -1.1118 -7.5627 -2.1952 -4.1989 6.9622 -2.7634 -1.1118 -7.5627 -2.1952 241.6297 4.6433 4.2030 52.7232 12.3954 38.3216 5.4641 -0.4573 -10.1229 8.7051 -3824.0557 -1002.6192 -231.7099 82.2108 -52.6129 61.9208 -44.7463 36.4082 -61.8617 -776.2152 -580.5350 -264.2410 -32.5407 52.3961 40.1306 0 -1043.7027937 8.304E-9 1.372E-5 -3.1217524,5.1762625,-2.05451,-0.8265965,-5.6226862,-1.6320458 C01 [X(C9H8N1O4P1)] 1.8188947 -0.4077832 0.6307669 @ -0.000052901 -0.000034619 0.000019185 0.000046595 -0.000014583 -0.000010681 -0.000002558 0.000002050 -0.000009678 0.000004721 0.000005441 -0.000005279 0.000016618 0.000024136 -0.000002868 0.000006860 0.000021895 0.000003127 0.000014284 -0.000038157 0.000004971 -0.000016320 0.000013532 0.000000849 -0.000024813 0.000029164 -0.000007850 -0.000000009 -0.000003451 -0.000000366 0.000005140 -0.000001527 -0.000002146 0.000008535 0.000007172 0.000000886 0.000001550 -0.000002403 0.000001253 0.000010147 -0.000013070 0.000004473 -0.000015412 0.000003049 -0.000007772 -0.000000390 0.000000559 0.000000924 0.000000980 -0.000001563 0.000000691 -0.000001734 -0.000001586 0.000001640 -0.000000935 -0.000000355 -0.000000538 -0.000001164 0.000001963 0.000003241 0.000002330 0.000000268 0.000004304 0.000001583 0.000000710 0.000004140 -0.000003106 0.000001375 -0.000002508 217.0743609999999 AuxInfo=1/0/N:13,14,10,12,11,15,8,9,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.4/rA:23P4OOOO1N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s7;s8;s9;s8;s10s11;s12;s6s14;s10;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000146008 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.0743609999999 0 1 AuxInfo=1/0/N:13,14,10,12,11,15,8,9,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.4/rA:23P4OOOO1N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s7;s8;s9;s8;s10s11;s12;s6s14;s10;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4236.inp" -scrdir="/scratch/" chk=000146008-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 000146008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000038 0.083197 0.023806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.495373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.4344522794 174 404 174 58 58 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 23 23 23 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 0 217.0743609999999 AuxInfo=1/0/N:13,14,10,12,11,15,8,9,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.4/rA:23P4OOOO1N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s7;s8;s9;s8;s10s11;s12;s6s14;s10;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.729658 0.000000 1.723210 2.656218 0.000000 1.699434 2.531457 2.750882 0.000000 1.581728 2.889160 2.779869 2.776130 0.000000 4.286335 2.745287 4.370994 4.680837 5.582023 0.000000 3.971433 2.420395 4.139454 4.825120 4.985971 1.386338 0.000000 5.190975 3.740305 5.233414 6.214713 5.992405 2.493379 1.451050 0.000000 2.786496 1.412614 3.280209 3.917196 3.595103 2.440391 1.438913 2.471388 0.000000 5.459257 4.246061 5.561643 6.743567 5.902578 3.783497 2.497778 1.431719 2.834884 0.000000 3.274500 2.458448 3.795184 4.713714 3.474186 3.727227 2.477084 2.846116 1.397267 2.455312 0.000000 6.396303 4.881030 6.304858 7.243984 7.335078 2.860902 2.461165 1.433975 3.766444 2.516124 4.279227 0.000000 4.668426 3.753482 4.949767 6.112539 4.807078 4.246536 2.860727 2.450402 2.443009 1.395534 1.428142 3.779358 0.000000 6.577119 5.025585 6.440367 7.128231 7.736898 2.454571 2.786690 2.446092 4.225399 3.774482 5.086717 1.395113 4.895732 0.000000 5.612677 4.091754 5.541747 5.927019 6.920055 1.346857 2.335652 2.796175 3.655455 4.226283 4.812532 2.434635 5.033771 1.432693 0.000000 6.529885 5.341912 6.560982 7.838068 6.901915 4.673587 3.486013 2.186960 3.930918 1.096036 3.452428 2.754829 2.169727 4.140183 4.887790 0.000000 2.975727 2.706555 3.721114 4.503296 2.693267 4.603226 3.466754 3.941728 2.164102 3.444890 1.095749 5.374767 2.195619 6.153257 5.780045 4.354817 0.000000 7.339803 5.864548 7.210256 8.277274 8.172941 3.957035 3.460404 2.189645 4.654799 2.756655 4.932312 1.096134 4.143601 2.173922 3.441734 2.540707 6.013029 0.000000 5.316351 4.632797 5.613569 6.846799 5.154466 5.340966 3.955408 3.446780 3.425865 2.165266 2.179130 4.676318 1.094838 5.882380 6.109508 2.506616 2.510326 4.861642 0.000000 7.619960 6.077971 7.420392 8.088248 8.815463 3.422757 3.879571 3.451230 5.318472 4.685426 6.165580 2.176498 5.892346 1.094281 2.191710 4.877362 7.238376 2.531743 6.835181 0.000000 6.112532 4.685855 6.007882 6.148909 7.525313 2.076525 3.315596 3.892798 4.514984 5.322429 5.765577 3.429416 6.094344 2.196940 1.096740 5.973613 6.675111 4.354390 7.177918 2.523169 0.000000 2.307461 3.510531 0.991667 3.378033 2.847835 5.300192 4.955094 5.923346 4.020863 6.076720 4.263414 7.033241 5.345047 7.264251 6.446445 7.019484 4.016554 7.872706 5.855137 8.240652 6.939151 0.000000 2.284357 2.433487 3.143155 0.993773 3.579453 4.072105 4.464224 5.905181 3.817136 6.622606 4.848090 6.792872 6.181741 6.519026 5.236218 7.712794 4.847149 7.861303 7.025864 7.424085 5.345109 3.939790 0.000000 C9H8NO4P 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 0 217.0743609999999 AuxInfo=1/0/N:13,14,10,12,11,15,8,9,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.4/rA:23P4OOOO1N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s7;s8;s9;s8;s10s11;s12;s6s14;s10;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0437720 0.3450730 0.2795934 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5516 LenP2D= 18412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1043.23621686973 -1042.93062394908 0.305592920650 -1043.28897532010 -0.358351371015 -1042.74143586840 0.547539451693 -1043.68859011445 -0.947154246046 -1043.68937796837 -0.000787853923 -1043.70233666663 -0.012958698256 -1043.70271029900 -0.000373632372 -1043.70282779999 -0.000117500989 -1043.70283533616 -0.000007536170 -1043.70279283283 0.000042503330 -1043.70279091030 0.000001922532 -1043.70279353492 -0.000002624623 -1043.70279347989 0.000000055027 -1043.70279357917 -0.000000099272 -1043.70279358128 -0.000000002111 -1043.70279358163 -0.000000000354 -1043.70279358167 -0.000000000037 -1043.70279358170 -0.000000000030 -1043.70279358 19 1.039415434097e+03 -4.606805794808e+03 1.447253114851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594554. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 4.53D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 1.26D+02 2.41D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 8.96D-01 1.13D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 4.13D-04 1.97D-03. 62 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 1.20D-07 3.05D-05. 16 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 1.37D-11 2.96D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 1.82D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.756 17.229 166.355 -9.226 1.877 70.775 353.445 49.141 385.023 -34.703 2.897 120.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.200S 2017-07-21T08:47:34.000+02:00 -76.54730 -18.82341 -18.81568 -18.81186 -18.77160 -14.01037 -9.99037 -9.96023 -9.94964 -9.94120 -9.93690 -9.92927 -9.92909 -9.92688 -9.92494 -6.51550 -4.73209 -4.73174 -4.73125 -1.01762 -0.96800 -0.95840 -0.90512 -0.87790 -0.79016 -0.74781 -0.70136 -0.69097 -0.62516 -0.59770 -0.59049 -0.55707 -0.52204 -0.51072 -0.49540 -0.47332 -0.45389 -0.42816 -0.41587 -0.40658 -0.39849 -0.38447 -0.37324 -0.36846 -0.36024 -0.35626 -0.34141 -0.33381 -0.32061 -0.31486 -0.30822 -0.29670 -0.27722 -0.26614 -0.26136 -0.24659 -0.21564 -0.21282 -0.09926 -0.07934 -0.06489 -0.03122 -0.01041 0.00950 0.02717 0.04172 0.07218 0.07547 0.09432 0.09979 0.11121 0.11496 0.12454 0.13348 0.14538 0.15433 0.17457 0.19166 0.20832 0.22628 0.23323 0.24095 0.24628 0.25930 0.27711 0.29277 0.30025 0.31704 0.32198 0.33214 0.33894 0.34176 0.34633 0.35319 0.36057 0.36683 0.37708 0.38090 0.39085 0.40046 0.40329 0.41285 0.43075 0.43502 0.44052 0.45637 0.46842 0.50097 0.51456 0.52286 0.55143 0.57282 0.57657 0.58986 0.59853 0.60395 0.61585 0.62219 0.63121 0.64176 0.67125 0.68665 0.69345 0.71074 0.72099 0.73552 0.74639 0.76449 0.77513 0.80187 0.82554 0.83579 0.88229 0.89768 0.90832 0.93473 0.95114 0.96892 0.97992 0.99007 1.00609 1.08475 1.11418 1.11887 1.15655 1.16665 1.21994 1.26210 1.34402 1.38208 1.40421 1.48145 1.49546 1.57588 1.74811 4.57322 4.61665 4.66815 6.11100 22.24696 22.44476 22.52980 22.54277 22.58908 22.63179 22.68185 22.70842 22.75810 31.53403 41.36970 41.43404 41.46325 41.53829 166.44883 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 P O O O O N C C C C C C C C C H H H H H H H H 1.379151 -0.556466 -0.643501 -0.659146 -0.581482 0.010854 -0.190647 0.447799 0.348052 -0.423694 -0.365940 -0.308651 -0.221010 -0.176250 -0.361065 0.238487 0.282223 0.247204 0.235779 0.232925 0.243824 0.400710 0.420844 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 P O O O O N C C C C C C C C C 1.379151 -0.556466 -0.242791 -0.238302 -0.581482 0.010854 -0.190647 0.447799 0.348052 -0.185206 -0.083717 -0.061447 0.014769 0.056674 -0.117241 0.00000 -1.80077053e+00 2.11360091e-01 7.64972236e-01 1.85755533e+02 1.72293966e+01 1.66354567e+02 -9.22582637e+00 1.87694347e+00 7.07750038e+01 -10.1699 -4.1424 0.0009 0.0014 0.0018 8.0834 18.5092 34.1782 71.3982 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 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 17.4955 34.1728 71.3748 118.5112 162.3831 175.0872 182.5619 208.5038 250.7475 290.2960 309.4223 334.1639 354.7670 366.1866 419.8118 437.6664 467.4398 486.6202 523.7158 560.5228 589.7859 630.2751 643.8580 684.3723 742.7861 767.2950 774.4976 800.8561 802.8736 845.9598 875.1532 907.9789 944.0329 979.2442 991.3790 992.2574 1007.7709 1026.6692 1046.9105 1075.8464 1123.6684 1140.6467 1179.2013 1216.1489 1242.9931 1251.4474 1341.8869 1377.4699 1397.9366 1424.9954 1454.6133 1496.7105 1554.8293 1591.7616 1619.5553 3124.3062 3130.9564 3133.8751 3144.7793 3165.6202 3167.9253 3561.0781 3589.1994 7.4265 7.6050 6.1827 5.6658 4.2936 4.3318 3.3248 4.6781 2.3950 2.6054 2.1085 2.1638 9.8195 5.1867 4.4442 5.1733 3.2207 6.6914 6.9950 5.1086 5.2858 8.3688 3.5012 9.8546 7.8051 1.5217 5.5650 3.8069 2.2525 2.3174 6.3408 1.3825 1.4418 1.3403 1.8808 1.3916 1.2205 3.0577 3.0970 2.2518 2.6598 1.3766 1.2520 2.0552 1.7900 2.3397 5.3959 1.8377 2.5449 2.9800 2.7473 4.0523 6.7041 5.8082 7.1551 1.0890 1.0879 1.0906 1.0923 1.0992 1.0992 1.0656 1.0664 0.0013 0.0052 0.0186 0.0469 0.0667 0.0782 0.0653 0.1198 0.0887 0.1294 0.1189 0.1424 0.7282 0.4098 0.4615 0.5839 0.4146 0.9336 1.1304 0.9457 1.0833 1.9587 0.8551 2.7194 2.5372 0.5278 1.9668 1.4386 0.8555 0.9771 2.8613 0.6715 0.7571 0.7572 1.0891 0.8073 0.7303 1.8989 1.9999 1.5356 1.9787 1.0553 1.0257 1.7909 1.6295 2.1589 5.7246 2.0544 2.9302 3.5652 3.4249 5.3484 9.5489 8.6705 11.0576 6.2631 6.2831 6.3109 6.3644 6.4897 6.4993 7.9619 8.0938 1.3001 3.4816 1.7014 6.7103 32.3190 6.9781 60.6864 8.4535 30.3076 15.2448 84.8952 35.0631 26.4639 48.7154 21.7185 35.5334 0.7812 6.0795 4.8819 5.5673 5.0283 6.0193 2.2298 92.8654 152.1945 48.4597 321.1201 27.4544 45.1969 70.6521 66.9299 0.6518 0.1814 1.5850 118.6966 2.4682 16.1916 24.5681 121.3867 34.5299 208.9889 3.0783 19.4565 16.6820 3.9278 84.5763 11.6995 51.2066 6.0796 8.0083 53.6901 33.1816 43.6655 7.5178 7.9809 15.0190 1.2251 12.0671 12.0837 16.4965 25.8870 78.9560 72.6912 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.05 -0.02 0.03 0.03 0.12 -0.22 -0.29 -0.20 -0.04 -0.01 0.02 -0.05 0.05 -0.02 0.29 0.09 0.03 0.00 0.05 0.03 -0.04 0.03 0.00 0.03 0.01 0.07 -0.15 0.00 0.01 -0.02 -0.03 0.07 -0.18 0.07 -0.03 0.14 -0.03 0.04 -0.12 0.11 -0.04 0.18 0.11 0.00 0.11 -0.01 -0.02 0.03 -0.05 0.09 -0.26 0.06 -0.06 0.19 -0.07 0.05 -0.15 0.13 -0.06 0.27 0.15 -0.01 0.14 -0.36 -0.27 0.10 0.01 0.04 -0.14 -0.01 -0.01 -0.03 0.01 0.09 -0.13 -0.20 0.30 -0.01 -0.13 -0.18 0.25 0.17 -0.16 -0.16 0.05 0.01 -0.13 0.03 0.01 -0.04 0.02 -0.02 0.07 0.01 0.05 -0.05 0.00 -0.02 0.16 -0.02 0.05 0.04 0.04 -0.06 0.08 -0.02 0.01 0.14 0.07 -0.06 -0.02 0.07 -0.02 -0.12 -0.01 -0.05 0.25 -0.03 0.07 0.02 0.03 -0.09 0.16 -0.04 0.01 0.21 0.08 -0.09 -0.02 0.09 -0.02 -0.20 -0.23 0.35 -0.04 -0.20 -0.12 0.28 -0.04 0.04 0.00 0.01 -0.16 -0.08 -0.12 0.07 -0.01 0.21 0.10 0.11 -0.18 0.13 0.01 -0.10 -0.06 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