Gaussian 09 GINC-KIMIK2074 CBGUSER 000277918 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:6,4,12,7,3,10,13,9,5,8,11,14,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s8;s8;s9;s10;s11s12;s1s2s11;s3;s3;s4;s4;s6;s6;s7;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1927.inp" -scrdir="/scratch/" chk=000277918.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277918 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 26 14 4 5 15 16 6 17 18 7 8 7 19 20 21 9 10 11 22 12 23 13 14 13 24 25 1.3811 0.995 1.2108 1.5486 1.5144 1.1039 1.1038 1.5501 1.1013 1.1013 1.3451 1.4663 1.5062 1.1041 1.1045 1.0763 1.403 1.4072 1.4028 1.0938 1.3973 1.0909 1.4027 1.4782 1.3966 1.0897 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 14 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 4 7 7 19 5 5 6 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 26 5 15 16 15 16 16 6 17 18 17 18 18 7 8 8 7 19 20 19 20 20 6 21 21 9 10 10 11 22 22 12 23 23 13 14 14 13 24 24 12 25 25 2 11 11 112.0234 104.7097 111.4569 111.737 111.4015 111.0257 106.6103 106.2051 110.973 111.0067 110.9869 111.0245 106.7126 112.0261 121.0225 126.9504 105.0152 111.5676 111.4903 111.2105 111.1018 106.5529 112.0321 127.5354 120.4295 120.537 120.1805 119.2825 119.8514 120.581 119.5664 120.54 119.5557 119.9037 120.6582 117.9975 121.3443 120.2751 119.8912 119.8337 119.3928 119.7554 120.8518 118.848 111.6814 129.4706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 26 26 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 3 17 17 17 18 18 18 3 3 8 8 3 3 7 7 4 4 19 19 20 20 5 5 10 10 5 5 9 9 8 8 22 22 8 8 23 23 9 9 14 14 9 9 13 13 10 10 24 24 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 2 11 6 17 18 6 17 18 6 17 18 7 8 7 8 7 8 7 19 20 7 19 20 7 19 20 6 21 6 21 9 10 9 10 5 21 5 21 5 21 11 22 11 22 12 23 12 23 13 14 13 14 13 24 13 24 12 25 12 25 1 2 1 2 11 25 11 25 0.0765 -179.9796 1.0317 -119.6881 121.8161 -119.5352 119.745 1.2492 121.2973 0.5775 -117.9183 -0.6621 179.0007 119.9416 -60.3956 -121.4004 58.2624 -1.0418 -121.6265 119.3699 119.6689 -0.9158 -119.9193 -121.8147 117.6006 -1.403 -0.0118 -179.3744 -179.6502 0.9872 45.1116 -134.9527 -135.2796 44.6562 0.6808 -179.9054 121.501 -59.0852 -119.9877 59.4261 179.8636 0.2653 -0.0727 -179.671 -179.902 0.3978 0.0345 -179.6656 0.0543 -179.9888 179.6567 -0.3864 0.0233 -179.9457 179.7224 -0.2466 0.0035 179.9972 -179.9519 0.0418 178.792 -1.2716 -1.2514 178.685 -0.0422 179.9642 179.9267 -0.0669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5407 LenP2D= 18484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.49D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00289 0.00902 0.01052 0.01220 0.01551 0.01749 0.01859 0.01889 0.01942 0.02005 0.02063 0.02071 0.02111 0.02118 0.02137 0.03285 0.03380 0.04806 0.05227 0.05671 0.05804 0.05982 0.07065 0.07448 0.08195 0.08277 0.09395 0.11110 0.14418 0.15977 0.15998 0.16002 0.16072 0.16228 0.21488 0.21921 0.22637 0.23121 0.23542 0.24134 0.24861 0.25398 0.26238 0.27078 0.27348 0.29132 0.30199 0.31731 0.33149 0.33209 0.33274 0.33390 0.33517 0.33681 0.34412 0.34496 0.34766 0.34839 0.35146 0.36209 0.37206 0.41397 0.41686 0.44655 0.45105 0.45887 0.46588 0.48890 0.49598 0.53741 0.91545 RFO step: Lambda=-2.00222959D-08. 1 2 3 0.00114263 0.00000104 0.00000000 0.00000381 0.00000372 0.00000372 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 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.65760 1.87956 2.37309 2.94606 2.89471 2.09729 2.09049 2.95104 2.08869 2.08561 2.58487 2.79381 2.86813 2.09147 2.09900 2.07048 2.68179 2.69784 2.67811 2.06843 2.66233 2.07029 2.67801 2.80945 2.66915 2.06993 2.06573 1.89248 1.81374 1.94716 1.95559 1.92396 1.96445 1.86082 1.83862 1.90994 1.96433 1.90739 1.96609 1.87688 1.92363 2.13750 2.22112 1.80063 1.96525 1.94961 1.96937 1.92512 1.85602 1.96577 2.18646 2.12942 2.10015 2.12988 2.05315 2.11491 2.10919 2.05906 2.11696 2.08437 2.08179 2.10055 2.05684 2.12579 2.10369 2.08910 2.09039 2.07707 2.08829 2.11781 2.11549 1.96812 2.19958 -0.00004 -3.14153 0.36363 -1.68514 2.51236 -1.70907 2.52535 0.43966 2.48916 0.44039 -1.64529 -0.23562 2.94928 1.85293 -1.24536 -2.35525 0.82965 -0.35865 -2.48703 1.70898 1.69184 -0.43655 -2.52371 -2.50626 1.64854 -0.43863 0.00364 -3.07921 3.09933 0.01648 0.14899 -2.98902 -2.94154 0.20364 0.22880 -2.96934 2.35441 -0.84374 -1.85583 1.22921 3.13653 0.00176 -0.00849 3.13992 -3.13538 0.01852 0.00971 -3.11958 0.00236 -3.13934 3.13732 -0.00437 -0.00475 -3.14001 3.12456 -0.01070 0.00288 3.13947 -3.13861 -0.00202 3.14083 -0.00065 -0.00087 3.14083 -0.00169 -3.13819 3.13356 -0.00294 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 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 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 0.00003 0.00004 -0.00003 -0.00005 0.00002 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00021 0.00005 0.00006 -0.00002 0.00009 0.00002 -0.00022 -0.00006 0.00016 -0.00006 0.00015 0.00002 -0.00009 0.00001 0.00007 -0.00021 0.00009 0.00004 0.00012 -0.00006 0.00002 -0.00010 0.00007 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00197 0.00219 0.00211 0.00210 0.00232 0.00223 0.00199 0.00221 0.00212 -0.00127 -0.00101 -0.00134 -0.00107 -0.00127 -0.00100 -0.00195 -0.00201 -0.00212 -0.00217 -0.00223 -0.00234 -0.00209 -0.00215 -0.00226 0.00001 0.00032 -0.00027 0.00004 0.00051 0.00064 0.00082 0.00095 0.00124 0.00095 0.00129 0.00099 0.00134 0.00105 0.00004 0.00015 -0.00009 0.00003 -0.00011 -0.00003 0.00001 0.00009 0.00012 0.00011 0.00001 0.00000 0.00002 0.00008 -0.00005 0.00000 -0.00008 -0.00010 -0.00007 -0.00009 -0.00003 0.00000 -0.00005 -0.00001 0.00001 0.00003 -0.00005 -0.00002 -0.00010 -0.00001 -0.00001 -0.00006 0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00008 0.00003 -0.00012 0.00005 -0.00012 0.00013 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00002 -0.00005 0.00006 -0.00010 0.00014 -0.00002 0.00002 0.00008 -0.00012 0.00007 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00007 -0.00010 0.00000 0.00003 0.00001 0.00019 0.00022 0.00020 0.00020 0.00023 0.00021 0.00016 0.00001 -0.00003 -0.00018 0.00001 -0.00014 -0.00013 0.00003 0.00006 -0.00011 0.00005 0.00007 -0.00013 0.00003 0.00005 -0.00026 0.00009 -0.00010 0.00024 0.00000 0.00000 -0.00018 -0.00018 0.00024 -0.00009 0.00011 -0.00021 0.00012 -0.00021 -0.00003 -0.00002 -0.00003 -0.00001 0.00005 0.00005 0.00005 0.00005 0.00001 -0.00006 0.00000 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00002 0.00002 0.00006 0.00010 0.00011 -0.00006 0.00004 -0.00014 0.00004 -0.00001 0.00002 -0.00002 -0.00011 -0.00002 -0.00004 -0.00011 0.00009 0.00001 -0.00002 -0.00005 0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00004 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00010 -0.00020 -0.00007 0.00012 -0.00014 0.00023 0.00005 -0.00025 -0.00002 0.00017 -0.00010 0.00017 0.00002 -0.00015 0.00005 0.00010 -0.00025 0.00005 0.00010 0.00003 0.00009 -0.00001 -0.00009 0.00015 -0.00010 0.00006 -0.00005 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00009 -0.00004 -0.00005 0.00005 -0.00008 0.00197 0.00223 0.00211 0.00228 0.00254 0.00242 0.00219 0.00244 0.00233 -0.00111 -0.00099 -0.00137 -0.00125 -0.00125 -0.00114 -0.00208 -0.00198 -0.00207 -0.00228 -0.00218 -0.00227 -0.00222 -0.00212 -0.00221 -0.00025 0.00041 -0.00037 0.00028 0.00051 0.00063 0.00065 0.00077 0.00149 0.00086 0.00140 0.00077 0.00147 0.00084 0.00001 0.00014 -0.00011 0.00002 -0.00006 0.00002 0.00006 0.00014 0.00013 0.00005 0.00001 -0.00007 -0.00003 0.00004 -0.00011 -0.00004 -0.00010 -0.00008 -0.00001 0.00001 0.00008 -0.00006 -0.00001 -0.00015 0.00005 0.00002 -0.00002 -0.00004 2.65749 1.87954 2.37306 2.94595 2.89479 2.09730 2.09046 2.95098 2.08871 2.08560 2.58491 2.79378 2.86816 2.09146 2.09902 2.07047 2.68183 2.69782 2.67808 2.06842 2.66235 2.07029 2.67802 2.80949 2.66912 2.06993 2.06573 1.89259 1.81354 1.94709 1.95572 1.92382 1.96468 1.86086 1.83837 1.90992 1.96450 1.90730 1.96626 1.87690 1.92347 2.13755 2.22122 1.80038 1.96530 1.94971 1.96940 1.92521 1.85601 1.96568 2.18661 2.12933 2.10020 2.12983 2.05315 2.11490 2.10916 2.05910 2.11697 2.08435 2.08179 2.10055 2.05683 2.12580 2.10367 2.08913 2.09037 2.07709 2.08831 2.11778 2.11558 1.96807 2.19953 0.00002 3.14158 0.36560 -1.68291 2.51448 -1.70679 2.52789 0.44209 2.49135 0.44284 -1.64296 -0.23672 2.94829 1.85156 -1.24661 -2.35650 0.82851 -0.36073 -2.48901 1.70692 1.68955 -0.43873 -2.52599 -2.50848 1.64642 -0.44084 0.00339 -3.07881 3.09895 0.01676 0.14950 -2.98839 -2.94089 0.20441 0.23029 -2.96848 2.35580 -0.84296 -1.85436 1.23005 3.13654 0.00189 -0.00860 3.13994 -3.13544 0.01854 0.00977 -3.11944 0.00249 -3.13929 3.13733 -0.00445 -0.00478 -3.13997 3.12445 -0.01074 0.00278 3.13939 -3.13862 -0.00201 3.14091 -0.00072 -0.00088 3.14069 -0.00164 -3.13817 3.13354 -0.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.006400 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.395913e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 26 14 4 5 15 16 6 17 18 7 8 7 19 20 21 9 10 11 22 12 23 13 14 13 24 25 1.4063 0.9946 1.2558 1.559 1.5318 1.1098 1.1062 1.5616 1.1053 1.1037 1.3679 1.4784 1.5178 1.1068 1.1107 1.0956 1.4191 1.4276 1.4172 1.0946 1.4088 1.0956 1.4171 1.4867 1.4125 1.0954 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 14 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 4 7 7 19 5 5 6 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 26 5 15 16 15 16 16 6 17 18 17 18 18 7 8 8 7 19 20 19 20 20 6 21 21 9 10 10 11 22 22 12 23 23 13 14 14 13 24 24 12 25 25 2 11 11 108.4313 103.9198 111.564 112.0473 110.2347 112.5545 106.6169 105.345 109.4313 112.5479 109.2857 112.6484 107.5372 110.2156 122.47 127.261 103.1686 112.6005 111.7047 112.8368 110.3014 106.3421 112.6301 125.275 122.007 120.3295 122.0331 117.6371 121.1752 120.848 117.9757 121.293 119.4255 119.2778 120.3526 117.8483 121.799 120.5323 119.6964 119.7703 119.0074 119.6501 121.3419 121.2086 112.7648 126.0267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 26 26 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 3 17 17 17 18 18 18 3 3 8 8 3 3 7 7 4 4 19 19 20 20 5 5 10 10 5 5 9 9 8 8 22 22 8 8 23 23 9 9 14 14 9 9 13 13 10 10 24 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 2 11 6 17 18 6 17 18 6 17 18 7 8 7 8 7 8 7 19 20 7 19 20 7 19 20 6 21 6 21 9 10 9 10 5 21 5 21 5 21 11 22 11 22 12 23 12 23 13 14 13 14 13 24 13 24 12 25 12 25 1 2 1 2 11 25 11 -0.002 180.0038 20.8346 -96.5512 143.9478 -97.9224 144.6918 25.1908 142.6184 25.2327 -94.2683 -13.4998 168.9813 106.165 -71.3539 -134.9457 47.5354 -20.5492 -142.4966 97.9176 96.9351 -25.0122 -144.5981 -143.5983 94.4544 -25.1314 0.2086 -176.4258 177.5784 0.944 8.5366 -171.2582 -168.5377 11.6675 13.1094 -170.1307 134.8975 -48.3425 -106.3313 70.4287 179.7098 0.1006 -0.4866 179.9042 -179.6438 1.061 0.5562 -178.739 0.1351 -179.8708 179.7552 -0.2507 -0.2722 -179.9092 179.024 -0.613 0.1648 179.8783 -179.8291 -0.1156 179.9563 -0.0375 -0.0496 179.9565 -0.0967 -179.8052 179.54 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:6,4,12,7,3,10,13,9,5,8,11,14,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s8;s8;s9;s10;s11s12;s1s2s11;s3;s3;s4;s4;s6;s6;s7;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233150 0.000000 6.662071 5.425665 0.000000 8.141882 6.841401 1.548558 0.000000 6.118935 5.272729 1.514371 2.425342 0.000000 8.422442 7.374355 2.478041 1.550111 2.365958 0.000000 7.204238 6.431973 2.372858 2.425096 1.345097 1.506158 0.000000 4.794502 4.322880 2.594660 3.831344 1.466323 3.793045 2.516075 0.000000 3.655968 2.922306 3.112980 4.532409 2.491842 4.782140 3.659051 1.403048 0.000000 4.967510 5.108361 3.757915 4.835177 2.490954 4.521195 3.109519 1.407172 2.424877 0.000000 2.366635 2.434412 4.467312 5.913136 3.774910 6.102568 4.864938 2.428098 1.402781 2.789576 0.000000 4.116171 4.844909 4.936709 6.146048 3.775333 5.899615 4.467710 2.435316 2.803514 1.397285 2.416876 0.000000 2.719584 3.662412 5.231796 6.608399 4.282734 6.580525 5.199408 2.816446 2.437666 2.422951 1.402736 1.396633 0.000000 1.381101 1.210750 5.389573 6.856257 4.960670 7.217614 6.095411 3.764745 2.469750 4.267376 1.478193 3.782874 2.511957 0.000000 6.269508 4.740115 1.103930 2.206211 2.175324 3.235308 3.123287 2.916120 2.927868 4.260664 4.270229 5.271093 5.282957 4.924396 0.000000 6.691591 5.580700 1.103752 2.209595 2.170485 3.250266 3.128312 2.895941 3.379166 3.868159 4.577620 4.948278 5.249828 5.491243 1.770184 0.000000 8.832796 7.584593 2.198141 1.101328 3.179826 2.199690 3.178927 4.516414 5.278657 5.379103 6.610964 6.689299 7.227900 7.577047 2.944136 2.351549 0.000000 8.519666 6.987794 2.198534 1.101285 3.195185 2.200134 3.194351 4.538936 5.006811 5.679628 6.406671 6.941773 7.259332 7.178336 2.347269 2.937285 1.767294 0.000000 9.234180 8.315845 3.251161 2.209095 3.124792 1.104084 2.165823 4.480983 5.614101 4.963851 6.879023 6.359477 7.203141 8.080184 4.148647 3.772544 2.350475 2.935404 0.000000 8.903075 7.746322 3.234811 2.208466 3.114695 1.104536 2.164808 4.474289 5.329286 5.258949 6.651492 6.593910 7.202711 7.676581 3.731285 4.148367 2.947296 2.349992 1.770275 0.000000 7.408592 6.881849 3.419672 3.449429 2.175292 2.251475 1.076334 2.899869 4.100349 3.093703 5.124040 4.363746 5.239311 6.420118 4.114956 4.122721 4.150916 4.165817 2.635409 2.635848 0.000000 4.014019 2.624528 2.885875 4.269774 2.723581 4.756892 3.898639 2.174052 1.093808 3.422793 2.162968 3.897218 3.423580 2.660060 2.327128 3.270083 5.071467 4.522856 5.699696 5.189786 4.506981 0.000000 6.030494 6.182059 4.008956 4.804661 2.701310 4.256509 2.905385 2.164413 3.412584 1.090920 3.880487 2.159258 3.409959 5.358252 4.728179 4.103655 5.233265 5.750108 4.473627 5.042546 2.701608 4.324952 0.000000 4.754717 5.791657 5.856051 6.976774 4.647577 6.606577 5.169843 3.420879 3.893207 2.158115 3.405880 1.089700 2.156915 4.665382 6.282907 5.811981 7.450167 7.834486 6.935768 7.317233 4.911423 4.986918 2.484216 0.000000 2.357209 3.942440 6.295157 7.692705 5.375572 7.668678 6.273684 3.909263 3.424034 3.418260 2.164188 2.170354 1.092875 2.732121 6.297617 6.265395 8.298595 8.329775 8.278679 8.277480 6.256945 4.318504 4.318698 2.499199 0.000000 0.994967 2.342447 7.351046 8.828677 6.923520 9.191117 8.031416 5.662623 4.433188 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80011 -18.76024 -10.03226 -9.92573 -9.91972 -9.91288 -9.91284 -9.91261 -9.91174 -9.90322 -9.89384 -9.89327 -9.89300 -9.89083 -1.03036 -0.94112 -0.80246 -0.77073 -0.71271 -0.69732 -0.64449 -0.63685 -0.60756 -0.56114 -0.54017 -0.51359 -0.49763 -0.46649 -0.44160 -0.42660 -0.42271 -0.41429 -0.40783 -0.39896 -0.39171 -0.35618 -0.35267 -0.34488 -0.33809 -0.32554 -0.31728 -0.30689 -0.30307 -0.29938 -0.29582 -0.27442 -0.24471 -0.24034 -0.23217 -0.19873 -0.08304 -0.05298 -0.00711 0.02384 0.04310 0.08255 0.08952 0.10262 0.11514 0.11815 0.12303 0.13084 0.13983 0.14542 0.15271 0.16659 0.17523 0.18487 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4.762637 5.820851 5.375989 4.810082 0.000000 6.110713 6.195716 4.284702 4.965371 2.766329 4.282696 2.781171 2.185219 3.431639 1.095552 3.910895 2.166731 3.435892 5.396875 4.832393 4.719046 5.299331 5.953699 4.711102 4.829803 2.261488 4.356710 0.000000 4.838314 5.846046 6.075502 7.105609 4.711513 6.659231 5.144560 3.459415 3.913552 2.171097 3.432928 1.095359 2.175136 4.707790 6.437708 6.249604 7.418822 8.060792 7.167201 7.165009 4.719539 5.007607 2.487289 0.000000 2.416402 4.014286 6.381283 7.758367 5.439268 7.772459 6.371403 3.960992 3.445615 3.447126 2.176223 2.190016 1.093136 2.759194 6.497015 6.271884 8.096317 8.580782 8.489732 8.272186 6.330413 4.326879 4.345911 2.524971 0.000000 0.994620 2.375087 7.212803 8.762818 6.952254 9.305180 8.214494 5.706405 4.438579 5.986239 3.260192 5.180894 3.769447 1.962540 7.009784 6.794034 9.099452 9.315696 10.183303 9.755244 8.562831 4.566173 7.063615 5.830123 3.381121 0.000000 1.4685549 0.3583920 0.2908832 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5398 LenP2D= 18421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.14D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.839772545714 -613.936351318614 -0.096578772900 -614.027085575975 -0.090734257361 -613.365189238672 0.661896337302 -614.051941297548 -0.686752058876 -614.119549514089 -0.067608216541 -614.121063217075 -0.001513702986 -614.121335789029 -0.000272571955 -614.121383960836 -0.000048171807 -614.121390600836 -0.000006640000 -614.121357448621 0.000033152214 -614.121357067077 0.000000381544 -614.121357648137 -0.000000581060 -614.121357651453 -0.000000003315 -614.121357675517 -0.000000024065 -614.121357676162 -0.000000000645 -614.121357676210 -0.000000000048 -614.121357676203 0.000000000007 -614.121357676 18 6.117344218115e+02 -3.061645580607e+03 1.020891545751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10965579e-01 -6.61282104e-01 -1.55827152e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023659204 -0.020218730 -0.002358451 -0.019522193 0.068259211 0.009591562 0.000673547 0.005599918 -0.001511185 -0.004174926 0.005482859 -0.002210743 0.009710425 0.004886034 -0.005469130 -0.008368258 -0.001278243 0.003290283 -0.014715838 0.001702993 -0.001044074 -0.008043102 0.000876550 0.002141872 -0.000385367 0.006400863 -0.001690733 -0.002956813 -0.007440687 0.000570820 0.002291202 0.009338332 0.001474964 0.002339244 -0.009663786 -0.000757661 0.011844007 -0.006556434 -0.000819711 0.011059223 -0.045957613 -0.006318139 0.001847070 0.002118046 -0.000341278 0.002181817 0.000011694 -0.001815332 -0.000846542 -0.000046949 -0.001364072 -0.000744550 0.001434885 0.000540802 -0.002815125 -0.002011505 0.000301198 -0.001818471 -0.000443640 0.002280291 0.004965313 -0.010742524 0.007117955 0.001264139 0.000837209 0.000184068 -0.003066005 -0.001058591 -0.000930980 0.000916669 -0.003689970 -0.000794376 0.000054001 0.000932179 -0.000047763 -0.005348672 0.001227899 -0.000020187 0.068259211 0.011190522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.132810184252 -614.132824040040 -0.000013855788 -614.132824035009 0.000000005031 -614.132824066706 -0.000000031697 -614.132824076529 -0.000000009823 -614.132824078323 -0.000000001794 -614.132824078504 -0.000000000181 -614.132824078500 0.000000000003 -614.132824078504 -0.000000000004 -614.132824079 9 6.110609802833e+02 -3.045529567747e+03 1.013206954809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808990 -18.763492 -10.036583 -9.930045 -9.926632 -9.918131 -9.917442 -9.916725 -9.914626 -9.911253 -9.901849 -9.899967 -9.897727 -9.896032 -1.013675 -0.932498 -0.795761 -0.767650 -0.709199 -0.694208 -0.642609 -0.635144 -0.604058 -0.560506 -0.538668 -0.513053 -0.492733 -0.467242 -0.440731 -0.426451 -0.419891 -0.413151 -0.401604 -0.397417 -0.389963 -0.356996 -0.352113 -0.345112 -0.336504 -0.326960 -0.315930 -0.308806 -0.303228 -0.301821 -0.296230 -0.274716 -0.255752 -0.238252 -0.233008 -0.196048 -0.091286 -0.063175 -0.016174 0.030267 0.040061 0.082694 0.086194 0.101393 0.112434 0.116140 0.119307 0.130475 0.139139 0.140134 0.144574 0.164043 0.167827 0.186551 0.187717 0.199468 0.204307 0.220079 0.226654 0.229095 0.245394 0.255970 0.256657 0.260725 0.270995 0.275917 0.280395 0.291560 0.297744 0.302014 0.318418 0.319978 0.328889 0.341568 0.355039 0.362207 0.365174 0.371247 0.386316 0.392297 0.399396 0.407459 0.410112 0.420457 0.424934 0.430367 0.448864 0.456033 0.469825 0.493441 0.495646 0.508736 0.525417 0.535093 0.536002 0.560432 0.572175 0.597259 0.616852 0.626488 0.654495 0.658737 0.666483 0.697796 0.702907 0.789636 0.790321 0.810922 0.815988 0.834881 0.846065 0.913498 0.927764 0.935824 0.959626 0.968501 0.981797 1.007513 1.025006 1.049837 1.053074 1.061795 1.107573 1.121176 1.126449 1.171241 1.197610 1.201324 1.254302 1.294995 1.340429 1.351671 1.454284 1.474104 1.581375 1.722595 22.277158 22.475039 22.506605 22.563633 22.582308 22.607175 22.633078 22.664243 22.684268 22.725273 22.755066 22.784690 41.461548 41.544687 29.116246 29.117207 15.956552 15.953478 15.954189 15.954339 15.954454 15.955409 15.952866 15.954572 15.955204 15.957836 15.957122 15.958399 2.505072 2.848790 1.492582 1.426352 1.608505 1.599509 1.470243 1.535116 1.739977 1.519617 1.595685 1.415432 1.459646 1.130299 1.476295 1.401545 0.931111 1.712676 2.000105 1.492807 1.258298 1.005647 1.460833 1.817560 1.075250 1.631308 1.570658 1.292195 1.202253 1.225392 1.442527 2.353807 1.173353 1.280949 2.461108 1.220114 1.746396 1.445338 1.659461 1.791032 1.574626 1.180821 1.030712 1.172270 1.690876 1.305486 1.218831 1.154095 1.237048 1.617644 1.643551 1.766229 1.195425 1.281755 1.500284 1.455974 1.330915 1.287839 1.239181 1.216268 1.381408 1.310961 1.616647 1.435623 1.381299 1.480953 1.369597 1.497768 1.520464 1.477202 1.672818 1.498312 1.469131 1.323904 1.394998 1.738894 2.097120 1.698902 1.572983 1.745003 2.187666 2.091195 1.477045 2.275966 1.884386 1.864668 2.339198 1.783582 1.969775 1.628478 2.300868 2.512868 1.904601 1.757411 2.129653 2.433918 2.391413 2.302208 2.568882 3.078708 2.259722 2.648808 2.550639 2.635786 2.673482 2.382406 2.563328 2.362701 2.268215 2.919295 2.700307 3.070520 3.019145 2.928352 3.136332 2.958500 2.844699 3.093085 2.872038 2.855786 2.568931 2.678637 2.640696 2.941575 2.702163 2.737800 2.801136 3.016802 2.765230 2.706712 2.795199 2.712850 2.817869 2.910060 4.825897 5.185207 57.411455 57.407924 57.405720 57.414637 57.403752 57.409203 57.401531 57.388196 57.381040 57.395402 57.395266 57.380456 105.853672 105.841319 6.110609802833D+02 PT1851.600S 2018-03-25T23:42:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.448631 -0.225957 -0.555617 -0.454341 0.280601 -0.460512 -0.403079 0.387053 -0.535776 -0.407150 0.245755 -0.213781 -0.344412 0.101615 0.227008 0.235038 0.228562 0.223864 0.216416 0.223864 0.261490 0.269249 0.251305 0.234029 0.280999 0.382407 0.00000 -9.91813 -9.91744 -9.91672 -9.91463 -9.91125 -9.90185 -9.89997 -9.89773 -9.89603 -1.01367 -0.93250 -0.79576 -0.76765 -0.70920 -0.69421 -0.64261 -0.63514 -0.60406 -0.56051 -0.53867 -0.51305 -0.49273 -0.46724 -0.44073 -0.42645 -0.41989 -0.41315 -0.40160 -0.39742 -0.38996 -0.35700 -0.35211 -0.34511 -0.33650 -0.32696 -0.31593 -0.30881 -0.30323 -0.30182 -0.29623 -0.27472 -0.25575 -0.23825 -0.23301 -0.19605 -0.09129 -0.06317 -0.01617 0.03027 0.04006 0.08269 0.08619 0.10139 0.11243 0.11614 0.11931 0.13047 0.13914 0.14013 0.14457 0.16404 0.16783 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-0.61808 -0.27611 0.03347 0.17838 0.24121 -0.25476 0.16752 0.03234 -0.02935 -0.09901 0.05149 -0.11802 0.33031 -0.02236 0.06245 -0.03595 -0.00903 -0.05902 0.01446 -0.01087 -0.01214 0.02050 0.01186 -0.02117 -0.01443 -0.01190 -0.00346 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85938 0.95267 0.89267 0.99416 1.18064 1.27008 0.22754 0.40892 0.52140 1.13254 0.85916 0.97523 0.85961 1.29860 1.05243 1.02297 0.46169 0.20982 0.38120 1.17428 0.81418 0.72218 0.66838 0.86903 0.87852 0.92151 0.11346 0.14234 0.23493 1.17432 0.81424 0.72374 0.63461 0.85099 0.88107 0.91484 0.10148 0.15211 0.21220 1.17443 0.81388 0.75692 0.39651 0.91087 0.88694 0.77799 -0.12247 -0.08797 0.19599 1.17430 0.81423 0.72552 0.64219 0.89610 0.85604 0.91042 0.14941 0.08978 0.20263 1.17444 0.81403 0.74886 0.57477 0.89666 0.92195 0.76230 0.06289 0.17230 0.24446 1.17437 0.81383 0.75519 0.46430 0.91681 0.91811 0.76533 -0.10677 -0.27466 0.21635 1.17436 0.81384 0.74834 0.62584 0.91441 0.95899 0.73932 0.09352 0.20694 0.23043 1.17440 0.81399 0.75458 0.56074 0.93637 0.92589 0.74145 0.12075 0.11038 0.23500 1.17433 0.81392 0.75303 0.44482 0.90825 0.90829 0.80179 -0.12406 -0.17332 0.24031 1.17440 0.81410 0.75384 0.52813 0.91510 0.94165 0.75359 -0.05146 0.14271 0.24851 1.17440 0.81401 0.75434 0.57251 0.95817 0.91030 0.73575 0.15702 0.04575 0.22268 1.17465 0.81381 0.80538 0.25304 0.82747 0.88752 0.72229 0.11471 0.12758 0.17948 0.51131 0.26267 0.51337 0.25641 0.51521 0.25996 0.51540 0.26546 0.51252 0.26883 0.50967 0.26947 0.51634 0.25554 0.51225 0.20542 0.51705 0.25336 0.51548 0.25434 0.51168 0.21227 0.47269 0.14431 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 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.439828 -0.253237 -0.538783 -0.459599 0.296920 -0.460623 -0.372666 0.357140 -0.506000 -0.373527 0.252651 -0.220584 -0.344912 0.094074 0.226018 0.230221 0.224829 0.219147 0.218644 0.220859 0.228116 0.282327 0.229591 0.230178 0.276043 0.383002 0.00000 -4.74759602e-01 -6.80993463e-01 5.32343414e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2067 -1.7309 0.1353 2.1144 -67.8869 -80.6461 -84.7492 -1.9454 -0.6192 -0.3687 9.8738 -2.8854 -6.9885 -1.9454 -0.6192 -0.3687 66.5662 -39.7631 6.3140 -4.8528 13.9737 2.6763 5.4648 6.7364 5.5790 0.8301 -3142.7038 -952.9623 -123.9889 167.0522 2.7611 -43.8471 35.5985 22.9221 32.9542 -747.9527 -634.4900 -190.8389 9.2148 3.8845 9.1428 0 -614.1328241 3.839E-9 1.602E-5 7.340958,-2.1451959,-5.1957621,-1.4463917,-0.4603613,-0.2740849 C01 [X(C12H12O2)] -0.4747596 -0.6809935 0.0532343 @ -0.000046337 0.000027302 -0.000003595 -0.000012803 -0.000019992 -0.000002746 -0.000008803 0.000010859 0.000001861 0.000014917 -0.000006258 -0.000024630 0.000015557 -0.000014648 0.000007934 0.000012976 -0.000004123 0.000059906 -0.000003875 0.000006013 -0.000049512 -0.000009852 0.000005952 0.000010637 0.000030498 0.000008163 -0.000014332 0.000000224 0.000007099 -0.000001245 -0.000022959 -0.000000403 0.000005525 0.000011350 -0.000000879 0.000000130 -0.000007325 -0.000001809 -0.000008932 0.000064688 0.000020531 0.000012133 -0.000000622 -0.000011334 0.000004469 -0.000000714 0.000004729 0.000009808 -0.000009077 0.000003254 0.000002980 -0.000002041 -0.000007392 -0.000007142 0.000000115 -0.000008385 -0.000000900 -0.000013641 -0.000013759 -0.000002575 -0.000018095 0.000002777 0.000009551 -0.000004549 -0.000002879 0.000003286 0.000005910 -0.000000052 -0.000007023 0.000005598 0.000002031 -0.000004073 0.000002330 -0.000000018 -0.000002023 -0.000003469 -0.000006778 0.000000507 176.12719999999996 AuxInfo=1/0/N:6,4,12,7,3,10,13,9,5,8,11,14,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s8;s8;s9;s10;s11s12;s1s2s11;s3;s3;s4;s4;s6;s6;s7;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000277918 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:6,4,12,7,3,10,13,9,5,8,11,14,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s8;s8;s9;s10;s11s12;s1s2s11;s3;s3;s4;s4;s6;s6;s7;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2644.inp" -scrdir="/scratch/" chk=000277918-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277918 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000100 0.000027 0.060909 0.020443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.044015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.1288254362 164 384 164 50 50 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 26 26 26 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 0 176.12719999999996 AuxInfo=1/0/N:6,4,12,7,3,10,13,9,5,8,11,14,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s8;s8;s9;s10;s11s12;s1s2s11;s3;s3;s4;s4;s6;s6;s7;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320558 0.000000 6.622738 5.144455 0.000000 8.158158 6.684903 1.558990 0.000000 6.201215 5.237718 1.531812 2.434310 0.000000 8.584847 7.435858 2.481456 1.561621 2.402552 0.000000 7.416629 6.582800 2.380242 2.412913 1.367855 1.517750 0.000000 4.880341 4.315935 2.638895 3.852763 1.478419 3.840052 2.550588 0.000000 3.708567 2.897070 3.023967 4.514361 2.513688 4.882171 3.799893 1.419140 0.000000 5.044675 5.119115 3.946922 4.940020 2.542218 4.566748 3.075092 1.427635 2.435512 0.000000 2.409593 2.446106 4.438970 5.923334 3.820892 6.216781 5.010872 2.470754 1.417195 2.815503 0.000000 4.191504 4.882319 5.107954 6.247935 3.834378 5.965268 4.479345 2.472327 2.818238 1.408845 2.438154 0.000000 2.779166 3.709673 5.320021 6.675600 4.346294 6.682774 5.294112 2.867948 2.458956 2.449842 1.417141 1.412453 0.000000 1.406342 1.255787 5.274171 6.821788 4.998632 7.344091 6.280086 3.807346 2.487400 4.301438 1.486698 3.817071 2.537506 0.000000 6.497248 4.853764 1.109839 2.221271 2.180408 3.070316 3.029921 3.024944 3.105999 4.383695 4.467357 5.429735 5.477178 5.124391 0.000000 6.275412 4.677183 1.106238 2.224624 2.206840 3.387222 3.231585 2.905236 2.936523 4.240706 4.262004 5.243062 5.265321 4.918510 1.776993 0.000000 8.502839 7.049793 2.190571 1.105288 2.986409 2.190997 2.967950 4.297714 4.944761 5.311291 6.307155 6.592799 7.031648 7.188502 3.059099 2.385150 0.000000 8.785615 7.122123 2.228910 1.103656 3.350504 2.232501 3.329343 4.730915 5.232593 5.890176 6.648157 7.171359 7.509248 7.410421 2.431638 2.827294 1.781815 0.000000 9.436540 8.360059 3.391043 2.234274 3.251330 1.106756 2.198260 4.624186 5.751567 5.170340 7.049237 6.576286 7.410845 8.226655 4.101886 4.135438 2.394227 2.839113 0.000000 9.052693 7.871052 3.072574 2.226067 3.053060 1.110744 2.169595 4.417731 5.405112 5.122796 6.722079 6.490054 7.195818 7.813115 3.304927 4.100889 3.061414 2.438579 1.774952 0.000000 7.696006 7.166233 3.439967 3.461536 2.191453 2.294949 1.095650 2.909463 4.292964 2.906492 5.311084 4.261883 5.307188 6.693210 4.026550 4.242623 3.933980 4.346532 2.652294 2.733043 0.000000 4.032136 2.543740 2.656446 4.213327 2.747619 4.893615 4.103848 2.192038 1.094567 3.441390 2.159134 3.912260 3.435041 2.648091 2.530094 2.396936 4.659214 4.762637 5.820851 5.375989 4.810082 0.000000 6.110712 6.195716 4.284702 4.965371 2.766329 4.282696 2.781171 2.185219 3.431638 1.095552 3.910895 2.166730 3.435892 5.396874 4.832393 4.719046 5.299330 5.953699 4.711103 4.829803 2.261489 4.356709 0.000000 4.838314 5.846046 6.075502 7.105609 4.711513 6.659231 5.144561 3.459415 3.913552 2.171098 3.432928 1.095359 2.175136 4.707789 6.437708 6.249604 7.418822 8.060792 7.167202 7.165009 4.719539 5.007607 2.487289 0.000000 2.416402 4.014286 6.381283 7.758367 5.439268 7.772459 6.371403 3.960991 3.445615 3.447126 2.176223 2.190017 1.093136 2.759193 6.497015 6.271885 8.096316 8.580782 8.489732 8.272186 6.330413 4.326879 4.345911 2.524970 0.000000 0.994620 2.375087 7.212802 8.762818 6.952254 9.305180 8.214494 5.706405 4.438579 5.986239 3.260191 5.180895 3.769446 1.962540 7.009784 6.794035 9.099452 9.315696 10.183304 9.755244 8.562831 4.566173 7.063615 5.830123 3.381121 0.000000 C12H12O2 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 0 176.12719999999996 AuxInfo=1/0/N:6,4,12,7,3,10,13,9,5,8,11,14,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s8;s8;s9;s10;s11s12;s1s2s11;s3;s3;s4;s4;s6;s6;s7;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4685550 0.3583920 0.2908833 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= 5886 NPrTT= 30220 LenC2= 5398 LenP2D= 18421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.14D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.860916763258 -613.949004082377 -0.088087319119 -614.002913371906 -0.053909289529 -613.525634221036 0.477279150870 -614.092019376638 -0.566385155602 -614.121225428272 -0.029206051634 -614.132381442389 -0.011156014117 -614.132794674469 -0.000413232080 -614.132828709826 -0.000034035357 -614.132836848595 -0.000008138770 -614.132845537504 -0.000008688908 -614.132845231777 0.000000305726 -614.132845693144 -0.000000461367 -614.132845692408 0.000000000736 -614.132845723027 -0.000000030619 -614.132845723494 -0.000000000467 -614.132845723550 -0.000000000055 -614.132845723549 0.000000000001 -614.132845724 18 6.110608718994e+02 -3.045529357134e+03 1.013206814074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 5.15D+02 1.67D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.32D+02 2.74D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 7.14D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 4.22D-04 2.62D-03. 52 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 6.52D-08 3.36D-05. 6 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 5.13D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.37D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.279 -5.067 143.176 3.444 0.888 67.087 390.703 -24.041 303.788 11.129 4.418 106.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1040.599S 2018-03-25T23:46:52.000+02:00 -18.80899 -18.76349 -10.03659 -9.93005 -9.92663 -9.91813 -9.91744 -9.91673 -9.91463 -9.91126 -9.90186 -9.89997 -9.89773 -9.89603 -1.01368 -0.93250 -0.79576 -0.76765 -0.70920 -0.69421 -0.64261 -0.63514 -0.60406 -0.56051 -0.53867 -0.51305 -0.49273 -0.46724 -0.44073 -0.42645 -0.41990 -0.41315 -0.40161 -0.39742 -0.38996 -0.35699 -0.35211 -0.34511 -0.33650 -0.32696 -0.31593 -0.30881 -0.30323 -0.30182 -0.29623 -0.27472 -0.25575 -0.23825 -0.23301 -0.19605 -0.09129 -0.06317 -0.01617 0.03027 0.04006 0.08269 0.08618 0.10139 0.11244 0.11614 0.11931 0.13047 0.13913 0.14013 0.14457 0.16404 0.16782 0.18655 0.18771 0.19947 0.20431 0.22008 0.22666 0.22909 0.24539 0.25598 0.25666 0.26073 0.27099 0.27590 0.28040 0.29155 0.29775 0.30199 0.31841 0.31999 0.32890 0.34154 0.35505 0.36221 0.36518 0.37124 0.38633 0.39229 0.39940 0.40748 0.41011 0.42045 0.42494 0.43038 0.44887 0.45600 0.46983 0.49344 0.49564 0.50873 0.52544 0.53510 0.53600 0.56043 0.57215 0.59725 0.61685 0.62648 0.65447 0.65873 0.66647 0.69778 0.70290 0.78963 0.79031 0.81089 0.81596 0.83488 0.84606 0.91350 0.92776 0.93582 0.95963 0.96850 0.98180 1.00751 1.02500 1.04984 1.05306 1.06179 1.10758 1.12118 1.12645 1.17124 1.19761 1.20132 1.25431 1.29501 1.34043 1.35167 1.45428 1.47411 1.58137 1.72259 22.27715 22.47504 22.50660 22.56363 22.58231 22.60717 22.63308 22.66424 22.68426 22.72527 22.75506 22.78469 41.46155 41.54469 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 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.439830 -0.253236 -0.538842 -0.459518 0.296731 -0.460643 -0.372574 0.357164 -0.506015 -0.373489 0.252653 -0.220565 -0.344909 0.094079 0.226038 0.230249 0.224825 0.219131 0.218659 0.220867 0.228103 0.282326 0.229581 0.230171 0.276042 0.383003 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 O O C C C C C C C C C C C C -0.056827 -0.253236 -0.082555 -0.015561 0.296731 -0.021117 -0.144470 0.357164 -0.223689 -0.143908 0.252653 0.009606 -0.068868 0.094079 0.00000 -4.76369904e-01 6.81822356e-01 5.77717922e-03 2.14278938e+02 -5.06708829e+00 1.43175667e+02 3.44374082e+00 8.88002347e-01 6.70872603e+01 -7.0726 -0.0005 -0.0004 -0.0003 3.9158 9.6740 39.6908 56.0005 98.2966 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 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