Gaussian 09 GINC-KIMIK2022 CBGUSER 000182251 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:9,10,18,20,17,19,16,8,15,14,7,21,12,13,11,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s7;s6;s6;s2;s3s11;s4s11;s12;s13;s14s15;s14;s15;s3s17;s18;s4s5s20;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5462.inp" -scrdir="/scratch/" chk=000182251.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182251 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 20 20 6 7 8 11 12 19 13 21 21 7 9 10 8 22 23 24 25 26 27 28 29 30 12 13 14 15 16 17 16 18 31 19 32 20 33 34 21 35 1.475 1.463 1.4568 1.3674 1.3958 1.4116 1.3772 1.4297 1.2035 1.5186 1.5005 1.5042 1.5101 1.0961 1.1067 1.1114 1.0985 1.1058 1.0972 1.0984 1.0992 1.0971 1.4034 1.416 1.4311 1.4222 1.3901 1.452 1.4048 1.4533 1.0882 1.362 1.0736 1.3478 1.0944 1.0705 1.4545 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 12 13 1 1 7 7 9 1 1 6 6 8 2 2 2 7 7 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 12 3 3 11 4 4 11 12 12 16 13 13 16 14 14 15 14 14 19 15 15 20 3 3 17 18 18 21 4 4 5 2 3 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 19 21 9 10 9 10 10 8 22 8 22 22 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 11 14 14 11 15 15 16 17 17 16 18 18 15 31 31 19 32 32 20 33 33 17 34 34 21 35 35 5 20 20 118.9983 105.0147 121.3468 114.9021 114.2898 120.4608 118.7986 116.2708 114.5816 113.5895 121.9069 120.2956 114.2111 110.2452 109.9354 100.0808 113.7977 111.5448 110.3926 111.8316 111.2439 112.1719 107.6645 106.6125 107.0269 112.1107 111.1145 111.1422 106.3709 108.1535 107.718 115.6161 129.3197 114.9795 126.1275 110.3619 123.51 116.3791 121.1905 122.4286 119.9355 105.436 134.6276 120.7461 117.7854 121.468 118.3959 120.7072 120.8969 106.781 124.8437 128.3752 120.9346 117.6368 121.4285 112.4063 111.6193 135.9744 121.6282 123.1251 115.2467 111.7751 117.0732 131.1517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 11 11 11 8 8 19 19 12 12 21 21 13 13 9 9 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 22 22 22 2 2 13 13 2 2 12 12 3 3 11 11 4 4 11 11 12 12 17 17 12 12 16 16 13 13 18 18 13 13 16 16 14 14 32 32 15 15 33 33 18 18 35 35 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 8 8 8 11 11 12 12 19 19 13 13 21 21 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 23 24 12 13 11 14 17 34 11 15 5 20 8 22 8 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 23 24 2 23 24 2 23 24 3 14 3 14 4 15 4 15 16 17 16 17 16 18 16 18 15 31 15 31 19 32 19 32 14 31 14 31 20 33 20 33 3 34 3 34 21 35 21 35 4 5 4 5 -73.1604 53.0864 169.2511 163.2617 -20.2893 179.702 -0.0258 0.0176 179.9983 177.8881 -1.6359 -177.5806 2.4248 -0.7316 156.6759 -156.1359 1.2716 -16.2491 -136.6775 103.4757 50.453 -69.9753 170.1779 -153.5476 86.0241 -33.8227 36.8608 -82.0213 158.0374 -29.167 -148.0491 92.0097 174.4168 55.5347 -64.4066 -136.0999 99.8557 -25.8451 156.0602 32.0157 -93.6851 -2.6122 -126.6567 107.6425 -3.0626 176.6314 179.9675 -0.3385 3.7379 -176.7444 -179.7944 -0.2767 -179.6838 0.0247 0.5798 -179.7117 -179.8379 -0.0934 0.6673 -179.5883 -0.1774 179.8073 -179.7826 0.2021 -0.0132 179.9318 179.6319 -0.4231 -0.4156 179.5996 179.8494 -0.1353 0.9624 -179.1486 -179.2951 0.5939 -0.0025 -179.9768 -179.945 0.0808 -0.1043 179.9074 -179.989 0.0226 -1.5556 178.451 178.4336 -1.5597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10661 LenP2D= 34572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00080 0.00212 0.00371 0.01187 0.01674 0.01702 0.01735 0.01801 0.01854 0.01949 0.01982 0.01994 0.02001 0.02044 0.02066 0.02123 0.02154 0.02244 0.02372 0.02468 0.03251 0.03493 0.04232 0.05267 0.05697 0.05771 0.05819 0.05919 0.06080 0.07057 0.12109 0.12301 0.14106 0.14442 0.15296 0.15722 0.15886 0.16001 0.16002 0.16013 0.16028 0.16075 0.16094 0.16206 0.16471 0.16616 0.19562 0.22358 0.22558 0.22688 0.23636 0.24227 0.24516 0.24795 0.24849 0.25005 0.25137 0.26052 0.26547 0.27310 0.29063 0.30922 0.31953 0.32068 0.32638 0.32750 0.33062 0.33605 0.33810 0.33869 0.34000 0.34074 0.34142 0.34305 0.34502 0.34647 0.34892 0.35086 0.36404 0.36789 0.36946 0.37005 0.37287 0.38471 0.39996 0.40541 0.41402 0.42778 0.43695 0.44421 0.45759 0.46729 0.48209 0.50650 0.51949 0.55524 0.98587 1.14445 RFO step: Lambda=-1.63814221D-07. 1 2 3 0.00251939 0.00000646 0.00000000 0.00000191 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.90417 2.85451 2.81551 2.61691 2.65145 2.68395 2.65908 2.74305 2.35956 2.83395 2.87204 2.87034 2.88156 2.07876 2.08206 2.08171 2.08470 2.08914 2.08807 2.08530 2.08888 2.08936 2.67224 2.69273 2.69873 2.72202 2.66125 2.75298 2.67908 2.73812 2.06754 2.60136 2.05573 2.60171 2.07201 2.05317 2.75479 2.06446 2.14166 1.84016 2.14823 2.00781 1.99419 2.10153 2.07772 2.01947 2.02728 1.98249 2.14739 2.05464 1.98843 1.95127 1.90903 1.79292 1.96209 1.91818 1.92316 1.95272 1.91014 1.92411 1.90348 1.88131 1.89084 1.93895 1.92987 1.91514 1.88675 1.90179 1.89033 2.02523 2.26494 1.99300 2.17471 1.92467 2.18381 2.05241 2.09666 2.13408 2.08255 1.84711 2.35353 2.11242 2.04429 2.12647 2.06050 2.12760 2.09509 1.86510 2.21627 2.20181 2.13793 2.05704 2.08821 1.94774 2.00038 2.33507 2.12527 2.13481 2.02309 2.03348 2.01374 2.23596 -1.37373 0.81103 2.85364 -3.06793 0.07187 3.13982 0.00086 -0.00073 3.14025 3.11822 -0.01406 -3.11812 0.02432 0.01981 2.68423 -2.67356 -0.00914 -0.63477 -2.74657 1.45856 0.55434 -1.55747 2.64767 -3.02123 1.15015 -0.92790 0.71974 -1.37525 2.82384 -0.45727 -2.55226 1.64682 3.11205 1.01706 -1.06704 -2.19059 1.93752 -0.21137 2.84419 0.68911 -1.45978 0.16353 -1.99156 2.14274 -0.00007 3.13850 -3.14015 -0.00158 0.01073 -3.14039 -3.13263 -0.00057 3.14029 -0.00068 0.00135 -3.13962 3.13480 -0.00336 0.00297 -3.13518 0.00110 -3.14129 -3.14134 -0.00054 0.00022 -3.14102 -3.14061 0.00134 -0.00316 3.13922 3.13483 -0.00598 0.00935 -3.13556 -3.12878 0.00950 0.00032 -3.14050 3.14156 0.00074 0.00194 3.13773 -3.13628 -0.00049 -0.01809 3.12446 3.12896 -0.01168 0.00007 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00006 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00005 0.00000 -0.00019 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00006 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 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-0.00006 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00004 0.00006 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00005 0.00013 -0.00005 -0.00009 -0.00344 -0.00317 -0.00331 0.00336 0.00380 -0.00005 -0.00004 0.00006 0.00009 0.00095 0.00136 -0.00136 -0.00161 -0.00028 -0.00012 -0.00049 -0.00034 -0.00026 -0.00025 -0.00025 -0.00039 -0.00038 -0.00038 -0.00021 -0.00021 -0.00020 -0.00007 -0.00004 -0.00004 0.00005 0.00008 0.00008 -0.00010 -0.00007 -0.00007 -0.00169 -0.00184 -0.00168 -0.00166 -0.00182 -0.00165 -0.00184 -0.00200 -0.00183 0.00047 0.00046 0.00010 0.00009 -0.00005 -0.00048 0.00038 -0.00004 -0.00014 0.00001 -0.00013 0.00002 -0.00040 -0.00040 0.00003 0.00004 0.00011 -0.00002 -0.00009 -0.00022 0.00003 0.00002 0.00021 0.00020 -0.00006 0.00006 -0.00007 0.00006 -0.00022 -0.00023 -0.00022 -0.00022 -0.00006 -0.00009 -0.00005 -0.00009 -0.00009 0.00012 -0.00009 0.00012 0.00096 0.00068 0.00076 0.00048 2.90429 2.85441 2.81540 2.61694 2.65147 2.68392 2.65905 2.74306 2.35957 2.83399 2.87200 2.87030 2.88160 2.07876 2.08211 2.08175 2.08471 2.08915 2.08809 2.08530 2.08890 2.08936 2.67224 2.69274 2.69876 2.72199 2.66126 2.75301 2.67909 2.73815 2.06755 2.60138 2.05574 2.60172 2.07201 2.05319 2.75486 2.06447 2.14176 1.84019 2.14825 2.00776 1.99410 2.10145 2.07772 2.01961 2.02702 1.98263 2.14753 2.05465 1.98835 1.95132 1.90901 1.79299 1.96228 1.91801 1.92302 1.95280 1.91013 1.92415 1.90344 1.88126 1.89083 1.93893 1.92990 1.91517 1.88673 1.90180 1.89030 2.02535 2.26481 1.99303 2.17476 1.92463 2.18379 2.05235 2.09671 2.13408 2.08254 1.84712 2.35353 2.11242 2.04427 2.12650 2.06052 2.12754 2.09513 1.86509 2.21624 2.20185 2.13791 2.05699 2.08828 1.94774 2.00036 2.33509 2.12531 2.13482 2.02304 2.03361 2.01370 2.23588 -1.37717 0.80786 2.85034 -3.06456 0.07567 3.13977 0.00082 -0.00067 3.14034 3.11917 -0.01269 -3.11948 0.02271 0.01953 2.68411 -2.67406 -0.00947 -0.63503 -2.74683 1.45831 0.55395 -1.55785 2.64729 -3.02144 1.14994 -0.92811 0.71967 -1.37529 2.82379 -0.45722 -2.55218 1.64690 3.11195 1.01698 -1.06711 -2.19227 1.93567 -0.21305 2.84253 0.68729 -1.46143 0.16169 -1.99355 2.14091 0.00040 3.13896 -3.14005 -0.00148 0.01068 -3.14087 -3.13225 -0.00061 3.14015 -0.00067 0.00122 -3.13961 3.13440 -0.00375 0.00300 -3.13515 0.00121 -3.14131 -3.14143 -0.00076 0.00024 -3.14100 -3.14040 0.00154 -0.00322 3.13928 3.13477 -0.00592 0.00912 -3.13579 -3.12900 0.00927 0.00026 -3.14060 3.14151 0.00065 0.00185 3.13784 -3.13637 -0.00037 -0.01713 3.12513 3.12972 -0.01120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000028 0.009914 0.002518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533128e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 20 20 6 7 8 11 12 19 13 21 21 7 9 10 8 22 23 24 25 26 27 28 29 30 12 13 14 15 16 17 16 18 31 19 32 20 33 34 21 35 1.5368 1.5105 1.4899 1.3848 1.4031 1.4203 1.4071 1.4516 1.2486 1.4997 1.5198 1.5189 1.5249 1.1 1.1018 1.1016 1.1032 1.1055 1.105 1.1035 1.1054 1.1056 1.4141 1.4249 1.4281 1.4404 1.4083 1.4568 1.4177 1.449 1.0941 1.3766 1.0878 1.3768 1.0965 1.0865 1.4578 1.0925 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 12 13 1 1 7 7 9 1 1 6 6 8 2 2 2 7 7 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 12 3 3 11 4 4 11 12 12 16 13 13 16 14 14 15 14 14 19 15 15 20 3 3 17 18 18 21 4 4 5 2 3 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 19 21 9 10 9 10 10 8 22 8 22 22 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 11 14 14 11 15 15 16 17 17 16 18 18 15 31 31 19 32 32 20 33 33 17 34 34 21 35 35 5 20 20 122.7083 105.4336 123.0846 115.0393 114.2589 120.4086 119.0444 115.7068 116.1544 113.5882 123.0366 117.722 113.9286 111.7993 109.3793 102.7269 112.4193 109.9038 110.1888 111.8826 109.443 110.2434 109.0612 107.7913 108.3372 111.0938 110.5733 109.7292 108.1028 108.9643 108.3081 116.0374 129.7718 114.1908 124.6015 110.2752 125.1231 117.5942 120.1297 122.2739 119.3212 105.8314 134.8474 121.0329 117.1293 121.8375 118.0579 121.9023 120.0398 106.8626 126.9831 126.1543 122.4944 117.8595 119.6459 111.5971 114.6132 133.7896 121.7692 122.3154 115.9147 116.5099 115.3789 128.1112 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 8 8 19 19 12 12 21 21 13 13 9 9 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 22 22 22 2 2 13 13 2 2 12 12 3 3 11 11 4 4 11 11 12 12 17 17 12 12 16 16 13 13 18 18 13 13 16 16 14 14 32 32 15 15 33 33 18 18 35 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 8 8 8 11 11 12 12 19 19 13 13 21 21 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 23 24 12 13 11 14 17 34 11 15 5 20 8 22 8 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 23 24 2 23 24 2 23 24 3 14 3 14 4 15 4 15 16 17 16 17 16 18 16 18 15 31 15 31 19 32 19 32 14 31 14 31 20 33 20 33 3 34 3 34 21 35 21 35 4 5 4 -78.7087 46.4687 163.5016 -175.7793 4.1178 179.8983 0.0491 -0.0417 179.9231 178.6608 -0.8054 -178.655 1.3932 1.135 153.7952 -153.1838 -0.5236 -36.3697 -157.3671 83.5692 31.7612 -89.2362 151.7001 -173.1039 65.8988 -53.165 41.2379 -78.796 161.7938 -26.1999 -146.2337 94.3561 178.3071 58.2732 -61.1369 -125.5113 111.0115 -12.1107 162.9603 39.4831 -83.6391 9.3694 -114.1078 122.7699 -0.0042 179.8229 -179.9174 -0.0904 0.6148 -179.9312 -179.4866 -0.0326 179.9253 -0.0389 0.0771 -179.8872 179.6107 -0.1923 0.1702 -179.6328 0.0631 -179.9826 -179.9853 -0.0311 0.0124 -179.9673 -179.9437 0.0766 -0.1808 179.864 179.6128 -0.3424 0.5355 -179.6545 -179.2658 0.5442 0.0182 -179.9375 179.9981 0.0424 0.1111 179.7784 -179.6956 -0.0283 -1.0366 179.0182 179.276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:9,10,18,20,17,19,16,8,15,14,7,21,12,13,11,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s7;s6;s6;s2;s3s11;s4s11;s12;s13;s14s15;s14;s15;s3s17;s18;s4s5s20;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624539 0.000000 5.913414 2.820187 0.000000 4.403989 2.900661 4.860533 0.000000 5.205711 4.888435 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145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13263 0.85901 0.96877 0.96181 0.98092 1.08522 1.28419 0.26485 0.31148 0.44363 1.13228 0.85936 0.94410 0.89715 1.00257 1.22998 1.21854 0.17533 0.38270 0.38699 1.13240 0.85922 0.96097 0.89168 1.13192 1.06043 1.22686 0.28773 0.22850 0.41666 1.13233 0.85926 0.94914 0.89438 1.17638 1.04517 1.22923 0.36043 0.19648 0.44053 1.13244 0.85920 0.97364 0.83662 1.09710 1.22626 1.09083 0.24200 0.36374 0.36636 1.17443 0.81398 0.76726 0.40844 0.84831 0.79325 0.89343 0.02446 -0.07400 -0.03635 1.17436 0.81400 0.76219 0.54354 0.77070 0.90310 0.91440 0.03154 0.12871 0.10515 1.17438 0.81401 0.75076 0.65012 0.71471 0.95575 0.93543 0.06907 0.15193 0.13340 1.17415 0.81422 0.72122 0.73794 0.93968 0.90177 0.91223 0.23984 0.16714 0.19870 1.17419 0.81427 0.72839 0.69503 0.92884 0.93638 0.87434 0.23832 0.23832 0.13567 1.17426 0.81390 0.76508 0.26590 0.83794 0.92377 0.83611 0.01095 0.11693 0.13315 1.17430 0.81377 0.76154 0.40415 0.94747 0.76413 0.86577 0.02787 0.05115 0.16456 1.17427 0.81380 0.75953 0.34938 0.83884 0.85089 0.89462 0.05096 0.03883 0.16105 1.17429 0.81391 0.75332 0.42104 0.87504 0.92962 0.83757 -0.13340 -0.09490 0.09944 1.17424 0.81392 0.75023 0.40260 0.89638 0.91281 0.84178 -0.25613 -0.10762 0.06796 1.17426 0.81399 0.74158 0.59546 0.90913 0.90896 0.83436 0.21715 0.24551 0.23654 1.17428 0.81412 0.74784 0.50599 0.93022 0.88089 0.84942 0.21001 0.04317 0.22876 1.17442 0.81393 0.76277 0.51938 0.92235 0.90748 0.77727 0.15036 0.02709 0.20355 1.17448 0.81403 0.78009 0.45866 0.74007 0.96686 0.83958 0.06769 0.14018 0.18626 1.17429 0.81413 0.75028 0.52398 0.87718 0.95056 0.82756 0.03163 0.16440 0.20668 1.17454 0.81383 0.80359 0.22681 0.91111 0.77352 0.80394 0.09589 0.11157 0.15350 0.51606 0.23965 0.50779 0.22838 0.50844 0.24681 0.51038 0.25470 0.50102 0.20281 0.51231 0.26802 0.51167 0.25494 0.51105 0.26202 0.51066 0.26973 0.51621 0.22226 0.51526 0.20874 0.51424 0.23290 0.51721 0.20865 0.50830 0.23514 5.7801 0.6779 2.9105 6.5070 -116.1926 -121.9523 -120.0911 -5.6601 2.1350 1.6009 3.2194 -2.5403 -0.6791 -5.6601 2.1350 1.6009 137.4498 33.8779 29.6161 91.8299 29.3306 45.6509 4.3951 33.7541 30.3325 9.0103 -4523.2632 -2605.9004 -659.8483 163.2323 -24.1058 364.5431 -134.3350 -28.1400 -212.5623 -1160.0527 -839.8996 -578.0422 -64.9067 -23.9751 174.3628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:9,10,18,20,17,19,16,8,15,14,7,21,12,13,11,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s7;s6;s6;s2;s3s11;s4s11;s12;s13;s14s15;s14;s15;s3s17;s18;s4s5s20;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668856 0.000000 6.228290 2.820139 0.000000 4.384785 2.968279 4.906883 0.000000 5.143055 5.077721 7.205109 2.298709 0.000000 1.536822 3.899366 6.601318 3.489163 3.727358 0.000000 1.510542 2.496469 5.133963 2.938670 4.095458 1.499662 0.000000 2.576338 1.489905 4.304577 2.805685 4.412331 2.658484 1.524854 0.000000 2.578521 4.540490 7.350005 3.893825 3.678551 1.519816 2.620331 3.100524 0.000000 2.566533 4.996460 7.485289 4.028381 3.725134 1.518920 2.601509 3.980241 2.572866 0.000000 4.652692 1.384810 2.494329 2.422382 4.718467 4.549070 3.252889 2.523352 5.215341 5.388173 0.000000 5.830294 2.374134 1.403085 3.673064 5.953503 5.889587 4.518155 3.776594 6.611965 6.667066 1.414087 0.000000 5.032238 2.544176 3.719710 1.407125 3.603345 4.486537 3.522965 3.106657 5.059346 5.075412 1.424930 2.383578 0.000000 7.049143 3.728996 2.323114 4.229729 6.347352 6.938465 5.662076 5.036413 7.657686 7.538698 2.522474 1.428106 2.822706 0.000000 6.393375 3.833397 4.166256 2.467719 4.166480 5.772374 4.887398 4.543428 6.341566 6.147606 2.509423 2.774465 1.440429 2.423075 0.000000 7.298343 4.308517 3.640403 3.767529 5.583704 6.894147 5.821959 5.354645 7.546271 7.316844 2.932184 2.447951 2.488023 1.408272 1.417706 0.000000 8.044371 4.639566 2.313326 5.642423 7.796515 8.129171 6.760419 6.072765 8.889876 8.771971 3.675474 2.301510 4.239203 1.456816 3.852512 2.645599 0.000000 7.036978 5.009073 5.615122 2.808409 3.654666 6.138658 5.567595 5.420721 6.582977 6.273909 3.796409 4.221464 2.465307 3.769623 1.448952 2.505308 5.133094 0.000000 7.589933 4.197214 1.420285 5.915625 8.184828 7.916948 6.461684 5.684844 8.690007 8.702014 3.618515 2.246442 4.589401 2.276127 4.618346 3.671714 1.376583 6.018934 0.000000 6.601636 5.238719 6.451234 2.458861 2.435360 5.472584 5.229985 5.263794 5.761174 5.484349 4.271816 5.054102 2.847992 4.900503 2.477560 3.770759 6.325084 1.376767 7.066385 0.000000 5.297089 4.419142 6.214589 1.451559 1.248623 4.091273 3.997335 4.112554 4.303572 4.235854 3.784417 4.896680 2.513356 5.158681 2.922734 4.340360 6.614243 2.476682 7.091566 1.457770 0.000000 2.195826 2.559695 4.780958 2.923786 4.265142 2.234692 1.100030 2.212675 3.562112 2.771530 3.006519 4.122304 3.247494 5.153944 4.466418 5.304053 6.228228 5.188748 6.006671 5.001203 3.966691 0.000000 3.268453 2.126764 4.789912 2.391375 3.785395 2.876364 2.195581 1.101777 2.853919 4.181983 2.747635 4.069556 2.949044 5.177256 4.332413 5.290810 6.326124 5.033448 6.098072 4.743880 3.551715 2.933065 0.000000 2.597667 2.038745 4.607702 3.886823 5.372681 3.122413 2.163889 1.101594 3.379390 4.561877 3.326891 4.387726 4.121892 5.744484 5.539932 6.235100 6.615946 6.478519 6.023362 6.339150 5.166525 2.952160 1.806976 0.000000 2.712005 4.227395 7.026393 4.139210 4.323779 2.185548 2.775903 2.746898 1.103178 3.522778 5.076536 6.424128 5.140045 7.565771 6.492795 7.600909 8.715380 6.897824 8.399410 6.209768 4.778234 3.850420 2.457012 2.738992 0.000000 3.485361 4.766197 7.492753 3.439184 2.772693 2.156522 3.119231 3.447385 1.105523 2.877515 5.178100 6.590241 4.745852 7.485500 5.895334 7.190940 8.803282 5.938101 8.762391 4.987993 3.548979 3.924397 2.895846 3.949883 1.798823 0.000000 3.034115 5.569934 8.383326 4.928129 4.392033 2.166313 3.491532 4.114800 1.104961 2.793798 6.292608 7.682653 6.129146 8.736737 7.384784 8.610642 9.963069 7.546003 9.737088 6.633732 5.186646 4.382756 3.933793 4.248730 1.784055 1.792135 0.000000 2.709848 4.969423 7.203438 4.270427 4.320291 2.175147 2.710724 4.211898 3.519361 1.103491 5.301960 6.448237 5.083279 7.280803 6.079255 7.123521 8.435729 6.299339 8.355256 5.680909 4.591446 2.467976 4.626558 4.813436 4.346597 3.871545 3.804196 0.000000 2.985975 5.936161 8.483512 5.063095 4.493626 2.170026 3.462836 4.807807 2.836054 1.105387 6.434769 7.722339 6.156800 8.630747 7.237599 8.420144 9.848567 7.310421 9.729756 6.439642 5.177570 3.745638 4.995972 5.225015 3.813616 3.262374 2.606436 1.788184 0.000000 3.490719 5.282656 7.701050 3.652362 2.851202 2.159491 3.142435 4.338847 2.844664 1.105644 5.426398 6.717608 4.827415 7.428283 5.738953 7.005141 8.750529 5.629783 8.846457 4.690866 3.501445 3.235030 4.308065 5.085582 3.872193 2.707772 3.143101 1.798092 1.792250 0.000000 8.329932 5.402393 4.515798 4.647036 6.220407 7.861915 6.850104 6.430742 8.501584 8.179814 4.026106 3.455405 3.477315 2.192896 2.181720 1.094094 3.015643 2.744473 4.264045 4.117316 4.975883 6.293100 6.320431 7.323533 8.600945 8.074868 9.551628 7.965518 9.279285 7.784265 0.000000 9.090196 5.716238 3.360467 6.504691 8.565979 9.132503 7.789385 7.135196 9.897673 9.705457 4.696373 3.359301 5.099424 2.283085 4.470437 3.107083 1.087846 5.590199 2.201213 6.877799 7.348435 7.214695 7.347524 7.698591 9.751301 9.760413 10.973480 9.341144 10.792387 9.628344 3.093504 0.000000 8.100997 5.971100 6.211238 3.904797 4.566787 7.207932 6.633262 6.482467 7.658853 7.262291 4.686189 4.867080 3.453006 4.116871 2.187812 2.719385 5.323610 1.096461 6.389375 2.142684 3.467580 6.193979 6.102970 7.528774 7.985220 6.981791 8.604483 7.238152 8.286557 6.574454 2.500278 5.572642 0.000000 8.193768 4.917339 2.117324 6.910599 9.196550 8.673735 7.189469 6.389655 9.455738 9.503534 4.549220 3.243791 5.619738 3.354644 5.703965 4.739303 2.268357 7.105112 1.086489 8.147053 8.130840 6.758686 6.877595 6.578804 9.099325 9.608536 10.477837 9.124029 10.497211 9.729221 5.265332 2.771831 7.458683 0.000000 7.383099 6.299545 7.529155 3.435505 2.705874 6.136093 6.092658 6.221769 6.322241 5.972104 5.362960 6.128784 3.939849 5.888870 3.479325 4.670299 7.283711 2.167270 8.095782 1.092466 2.170387 5.887737 5.645599 7.287528 6.861718 5.448728 7.088984 6.222689 6.832110 5.047039 4.838593 7.756319 2.503303 9.180372 0.000000 0.4884047 0.2298663 0.1662495 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10552 LenP2D= 34068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.56D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.560214838732 -992.470124856671 0.090089982061 -992.737179542149 -0.267054685478 -992.819133127749 -0.081953585600 -992.882406721921 -0.063273594172 -992.891201132996 -0.008794411075 -992.892611013672 -0.001409880676 -992.892875738164 -0.000264724492 -992.892895177322 -0.000019439157 -992.893060746409 -0.000165569087 -992.893060783292 -0.000000036883 -992.893061151210 -0.000000367919 -992.893061342952 -0.000000191741 -992.893061384664 -0.000000041713 -992.893061386586 -0.000000001921 -992.893061386731 -0.000000000145 -992.893061386817 -0.000000000086 -992.893061386848 -0.000000000031 -992.893061387 18 9.894231677840e+02 -5.671172053703e+03 2.013052632821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27407434e+00 2.66706394e-01 1.14508396e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028043040 -0.026634356 -0.009589008 0.006929911 -0.002908762 -0.002928202 -0.005186294 0.003551128 -0.001513985 0.007203226 -0.000228793 0.001612920 -0.054389072 0.054493276 -0.007255736 0.010003820 0.003772951 0.007464741 0.003209232 0.010044049 0.000313821 -0.011007574 -0.000900134 -0.021685703 0.004405483 0.013371413 -0.007195481 -0.002112341 -0.001765949 0.008356168 0.012185151 -0.008270908 0.001434124 0.007559280 0.007343432 0.005832047 0.002514676 -0.015097407 -0.002382590 -0.004955199 -0.013755972 -0.006990611 0.005269858 0.008920550 0.006011083 0.007441331 0.003192510 0.004667349 0.000048625 0.009915718 0.003300205 0.017149397 -0.021135121 0.001207561 -0.004543201 -0.007627787 -0.004802167 -0.017930824 0.022440834 -0.001620631 0.035871316 -0.026967676 0.006977620 0.002450181 0.000608797 0.003795756 -0.004531370 -0.006548096 0.000080145 -0.004905172 0.005405853 0.006201829 0.000559701 -0.002786188 -0.003294152 -0.001363313 -0.000144641 0.000374961 -0.004612821 -0.000093261 0.003880897 0.002818522 -0.003815470 0.000093297 -0.004319632 0.002193050 -0.000723076 0.002947178 0.004635783 0.001982879 0.002672843 0.003011776 0.002358369 0.009445588 -0.004079323 0.003442754 0.000338937 0.001100879 0.000663603 0.006742171 -0.011341210 -0.000380512 0.000133426 0.000099059 0.000309726 0.054493276 0.011751839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.911036089391 -992.911139119470 -0.000103030079 -992.911135391968 0.000003727502 -992.911140051957 -0.000004659989 -992.911319617871 -0.000179565914 -992.911319168236 0.000000449635 -992.911320147293 -0.000000979056 -992.911320341955 -0.000000194662 -992.911320471813 -0.000000129859 -992.911320474813 -0.000000003000 -992.911320474982 -0.000000000169 -992.911320475028 -0.000000000047 -992.911320475037 -0.000000000009 -992.911320475 13 9.883637488814e+02 -5.616135684410e+03 1.986270419422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844625 -18.835436 -18.810121 -18.770654 -18.752435 -10.045889 -10.000397 -9.999999 -9.985309 -9.978343 -9.960010 -9.956771 -9.952380 -9.951997 -9.945139 -9.943464 -9.941947 -9.935722 -9.931017 -9.881386 -9.879947 -1.035218 -1.027138 -0.985527 -0.956948 -0.941812 -0.814463 -0.770099 -0.752362 -0.713332 -0.695168 -0.688668 -0.671792 -0.623216 -0.621403 -0.604222 -0.590325 -0.565278 -0.546448 -0.515965 -0.502863 -0.493893 -0.490776 -0.468687 -0.446886 -0.439904 -0.435108 -0.421219 -0.416829 -0.413136 -0.411246 -0.401396 -0.390134 -0.386117 -0.380381 -0.375580 -0.363014 -0.362256 -0.348520 -0.339877 -0.334524 -0.333685 -0.328149 -0.325062 -0.315987 -0.302954 -0.296010 -0.289494 -0.288468 -0.251166 -0.245653 -0.241297 -0.223344 -0.204613 -0.196851 -0.114131 -0.068687 -0.045530 -0.013015 0.000965 0.031043 0.049439 0.050711 0.060145 0.063920 0.075395 0.093985 0.096994 0.100865 0.106823 0.108274 0.112769 0.120515 0.127227 0.129340 0.134871 0.143276 0.149537 0.151016 0.154905 0.173145 0.181015 0.184257 0.187572 0.195618 0.203463 0.208870 0.212632 0.220352 0.228214 0.232234 0.235734 0.243280 0.251183 0.253229 0.266626 0.269027 0.283463 0.285970 0.291045 0.299010 0.307427 0.308678 0.313440 0.316668 0.322662 0.324392 0.336276 0.338504 0.342643 0.347160 0.349188 0.358050 0.366723 0.367944 0.369790 0.377554 0.380542 0.384418 0.398332 0.401624 0.413184 0.419064 0.425976 0.428464 0.444346 0.448935 0.460740 0.464921 0.470268 0.481572 0.489769 0.493340 0.510104 0.532360 0.540740 0.552806 0.557640 0.585995 0.596019 0.602901 0.613164 0.627186 0.649757 0.658007 0.692421 0.700689 0.731798 0.734819 0.737935 0.757990 0.766550 0.794092 0.810645 0.813229 0.827708 0.843481 0.854727 0.873073 0.879627 0.903892 0.923561 0.930701 0.952456 0.956718 0.965829 0.981059 0.994690 1.005838 1.026589 1.034624 1.078149 1.082108 1.102334 1.106878 1.110029 1.115604 1.128672 1.142021 1.146344 1.156505 1.177296 1.187610 1.202612 1.260780 1.275735 1.293450 1.307210 1.330839 1.361134 1.377583 1.440050 1.645036 1.662581 1.736507 1.781743 1.817012 22.217506 22.393691 22.422177 22.442267 22.490884 22.541433 22.553695 22.577451 22.630498 22.636330 22.653852 22.664243 22.674178 22.701996 22.721141 22.769223 41.485051 41.522982 41.533241 41.548219 41.556864 29.115710 29.114936 29.115967 29.116746 29.118154 15.957040 15.954920 15.954774 15.952154 15.956233 15.957703 15.954269 15.959071 15.953365 15.956469 15.952781 15.954162 15.954009 15.954276 15.955457 15.955635 2.470850 2.495749 2.557675 2.752598 2.276937 1.650015 1.671515 1.766108 1.801610 1.849442 1.601457 1.740149 1.739422 1.367193 1.828821 1.664558 1.720768 1.641387 1.793371 1.394008 1.692032 1.401566 1.539957 1.562588 1.429549 1.360790 1.610617 1.364695 1.454669 1.376416 1.435013 1.414604 1.809784 1.422328 1.771094 1.557395 1.579399 1.342944 1.304249 1.320531 1.987859 1.362019 2.056573 1.733050 1.453619 2.113198 1.469019 1.947493 1.666610 2.301748 1.889038 1.602800 2.037657 2.163502 1.756785 1.796306 1.839735 1.756839 2.445511 1.934540 1.996751 2.322769 2.181395 2.081156 1.327129 1.544415 1.541751 1.896297 1.534622 1.307758 1.493536 1.433317 1.552090 1.461061 1.604605 1.305991 1.536309 1.486719 1.548630 1.285782 1.423055 1.568612 1.225538 1.355635 1.249928 1.721275 1.351482 1.384568 1.544825 1.561586 1.813414 1.638223 1.357719 1.323741 1.630027 1.582718 2.003492 1.524103 1.570626 2.121134 1.602562 1.539409 1.698892 1.455510 1.826757 1.735272 1.330889 1.645145 1.509251 1.865859 1.804120 1.662890 2.089566 2.125714 2.410180 1.790667 1.956367 2.223455 1.908446 1.819378 2.424615 1.631377 1.635747 1.790092 2.244803 2.518577 2.514794 1.867308 2.295418 1.936213 2.040434 2.255739 2.416610 2.740297 2.072505 2.291448 1.690918 2.065362 2.335110 2.227060 3.032787 2.257576 3.067389 2.324917 2.363471 2.065005 2.478019 2.613162 2.509410 2.312414 2.365032 2.465803 2.697229 2.580060 2.658583 2.668225 2.738741 2.617128 2.755042 2.796858 2.940087 2.739719 2.845770 2.878847 2.982542 2.845621 3.014664 3.077695 2.903690 2.817980 2.963376 2.851619 2.841643 2.656266 2.824981 2.739616 2.848729 2.774901 2.814540 2.715621 2.760651 2.731894 2.861830 3.073562 2.960488 2.723806 2.792004 3.014145 2.899978 2.949762 3.354133 5.228597 5.258391 5.311501 5.451532 5.349502 57.409276 57.418863 57.408923 57.396738 57.399612 57.408429 57.404993 57.408649 57.392631 57.400213 57.398354 57.375427 57.393875 57.388908 57.399069 57.383460 105.845846 105.845178 105.844082 105.841483 105.839318 9.883637488814D+02 PT8037.900S 2017-10-17T11:56:17.000+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 27 28 29 30 31 32 33 34 35 O O O 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13274 0.85894 0.97448 0.97500 0.96935 0.98985 1.34542 0.28317 0.30221 0.48885 1.13231 0.85937 0.94414 0.90306 0.98497 1.19065 1.25673 0.18026 0.37487 0.42045 1.13241 0.85921 0.96124 0.89571 1.11467 1.07178 1.22493 0.26954 0.24820 0.42543 1.13236 0.85930 0.94730 0.90396 1.15953 1.04833 1.22095 0.34541 0.22594 0.44311 1.13253 0.85913 0.97694 0.86114 1.10377 1.18678 1.08239 0.26336 0.36961 0.38831 1.17450 0.81396 0.76582 0.43622 0.85057 0.73784 0.91696 0.02060 -0.05014 -0.05398 1.17442 0.81400 0.76303 0.54147 0.78358 0.86044 0.92197 0.01011 0.09409 0.15684 1.17443 0.81404 0.75255 0.64524 0.72311 0.93502 0.92690 0.07172 0.15222 0.12991 1.17420 0.81428 0.72457 0.72326 0.92715 0.91435 0.88905 0.22473 0.19753 0.17265 1.17421 0.81429 0.72650 0.71082 0.92699 0.93230 0.86762 0.22872 0.22105 0.14439 1.17431 0.81393 0.76452 0.28547 0.82144 0.90769 0.84657 -0.02972 0.10586 0.17208 1.17432 0.81377 0.76101 0.42042 0.95330 0.76228 0.85309 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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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.320023 -0.246818 -0.203125 -0.286183 -0.223946 0.387653 -0.119942 -0.325127 -0.761776 -0.746887 0.137850 0.029268 0.049449 0.312910 0.505910 -0.654746 -0.375667 -0.265423 -0.157471 -0.308164 0.147078 0.236435 0.236970 0.256097 0.228136 0.255448 0.220608 0.226342 0.219099 0.242993 0.259524 0.269689 0.248817 0.269096 0.255927 0.00000 2.48279289e+00 4.09177916e-01 3.76058527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3106 1.0400 0.9558 6.4668 -112.9592 -123.9045 -119.1488 -8.2736 4.9550 2.2541 5.7117 -5.2337 -0.4780 -8.2736 4.9550 2.2541 149.5601 56.9346 -1.8251 96.4308 35.7548 11.9541 -0.7587 36.3416 2.9171 17.2610 -4969.0682 -2544.6600 -640.8374 187.0816 60.0680 437.6720 -267.2408 24.3756 -347.4771 -1227.4449 -956.4479 -547.0310 -67.5371 -3.9275 212.2226 0 -992.9113205 4.794E-9 3.173E-5 4.2464913,-3.8911208,-0.3553705,-6.1512405,3.6839327,1.6758954 C01[X(C16H14O5)] 2.4827929 0.4091779 0.3760585 @ 0.000022671 -0.000071645 -0.000029244 -0.000076687 0.000048336 -0.000046005 0.000024136 -0.000010017 -0.000005912 0.000012306 -0.000066455 0.000033115 -0.000035518 0.000053197 0.000006299 -0.000009004 0.000164393 0.000056496 -0.000046883 -0.000043576 -0.000017062 0.000026026 -0.000043723 0.000063792 0.000018446 -0.000068595 0.000003585 0.000013351 -0.000024782 -0.000022469 0.000093955 -0.000035291 0.000012818 -0.000035348 0.000014026 0.000000557 -0.000025039 0.000059740 -0.000036838 0.000007847 -0.000012867 0.000013734 -0.000004621 -0.000017739 0.000008371 -0.000001214 0.000000221 -0.000004149 0.000012947 -0.000003648 -0.000018922 0.000011424 0.000015831 0.000004787 -0.000031953 -0.000002066 0.000002209 0.000019077 0.000005978 0.000021674 -0.000025612 -0.000050934 -0.000038432 -0.000004858 0.000018378 0.000003527 0.000019715 0.000032949 -0.000012880 -0.000007991 0.000011279 -0.000006286 0.000006542 0.000021553 -0.000007301 0.000005898 0.000023308 -0.000002368 -0.000000817 0.000017074 -0.000005353 -0.000003737 -0.000009141 -0.000004051 -0.000008494 0.000010950 0.000005539 0.000007711 0.000001515 0.000008154 0.000007453 -0.000009272 0.000004094 0.000005824 0.000000226 0.000005970 0.000004929 -0.000013348 0.000006072 0.000000167 -0.000013194 -0.000011785 -0.000002646 -0.000002665 0.000008264 272.16819999999984 AuxInfo=1/0/N:9,10,18,20,17,19,16,8,15,14,7,21,12,13,11,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s7;s6;s6;s2;s3s11;s4s11;s12;s13;s14s15;s14;s15;s3s17;s18;s4s5s20;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000182251 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:9,10,18,20,17,19,16,8,15,14,7,21,12,13,11,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s7;s6;s6;s2;s3s11;s4s11;s12;s13;s14s15;s14;s15;s3s17;s18;s4s5s20;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6734.inp" -scrdir="/scratch/" chk=000182251-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 000182251 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000065 0.086479 0.028945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.657214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.5901997893 238 560 238 75 75 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:9,10,18,20,17,19,16,8,15,14,7,21,12,13,11,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s7;s6;s6;s2;s3s11;s4s11;s12;s13;s14s15;s14;s15;s3s17;s18;s4s5s20;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668857 0.000000 6.228290 2.820138 0.000000 4.384785 2.968279 4.906882 0.000000 5.143055 5.077722 7.205109 2.298709 0.000000 1.536822 3.899366 6.601317 3.489163 3.727357 0.000000 1.510543 2.496469 5.133963 2.938671 4.095458 1.499662 0.000000 2.576339 1.489906 4.304577 2.805685 4.412331 2.658483 1.524854 0.000000 2.578521 4.540490 7.350004 3.893825 3.678551 1.519816 2.620330 3.100523 0.000000 2.566533 4.996460 7.485289 4.028382 3.725134 1.518921 2.601510 3.980242 2.572867 0.000000 4.652692 1.384809 2.494329 2.422381 4.718467 4.549069 3.252888 2.523352 5.215341 5.388173 0.000000 5.830294 2.374133 1.403085 3.673063 5.953503 5.889586 4.518154 3.776594 6.611964 6.667066 1.414087 0.000000 5.032239 2.544176 3.719710 1.407125 3.603346 4.486537 3.522966 3.106658 5.059346 5.075413 1.424930 2.383578 0.000000 7.049143 3.728995 2.323114 4.229729 6.347352 6.938464 5.662075 5.036412 7.657685 7.538698 2.522473 1.428106 2.822705 0.000000 6.393375 3.833397 4.166256 2.467719 4.166480 5.772374 4.887398 4.543428 6.341565 6.147606 2.509423 2.774465 1.440428 2.423075 0.000000 7.298343 4.308517 3.640403 3.767529 5.583705 6.894146 5.821959 5.354645 7.546271 7.316844 2.932184 2.447952 2.488023 1.408271 1.417706 0.000000 8.044372 4.639567 2.313327 5.642423 7.796515 8.129171 6.760419 6.072766 8.889876 8.771971 3.675475 2.301511 4.239203 1.456817 3.852512 2.645599 0.000000 7.036979 5.009073 5.615122 2.808408 3.654667 6.138657 5.567595 5.420721 6.582977 6.273910 3.796408 4.221464 2.465307 3.769622 1.448951 2.505308 5.133094 0.000000 7.589933 4.197214 1.420285 5.915624 8.184828 7.916948 6.461684 5.684844 8.690007 8.702014 3.618515 2.246442 4.589400 2.276127 4.618346 3.671713 1.376583 6.018934 0.000000 6.601636 5.238720 6.451234 2.458861 2.435360 5.472584 5.229985 5.263794 5.761174 5.484350 4.271816 5.054102 2.847992 4.900503 2.477560 3.770759 6.325084 1.376767 7.066385 0.000000 5.297089 4.419142 6.214589 1.451558 1.248623 4.091272 3.997335 4.112553 4.303572 4.235854 3.784416 4.896680 2.513356 5.158680 2.922734 4.340360 6.614243 2.476683 7.091566 1.457771 0.000000 2.195827 2.559695 4.780958 2.923787 4.265142 2.234692 1.100031 2.212676 3.562112 2.771531 3.006518 4.122303 3.247495 5.153944 4.466418 5.304053 6.228228 5.188748 6.006671 5.001203 3.966691 0.000000 3.268453 2.126764 4.789911 2.391375 3.785396 2.876363 2.195580 1.101776 2.853918 4.181983 2.747635 4.069555 2.949045 5.177255 4.332413 5.290810 6.326125 5.033448 6.098072 4.743881 3.551715 2.933065 0.000000 2.597667 2.038746 4.607701 3.886823 5.372681 3.122412 2.163889 1.101594 3.379390 4.561878 3.326891 4.387725 4.121893 5.744484 5.539932 6.235100 6.615947 6.478519 6.023361 6.339151 5.166525 2.952160 1.806976 0.000000 2.712005 4.227395 7.026392 4.139210 4.323779 2.185547 2.775902 2.746897 1.103178 3.522778 5.076536 6.424127 5.140046 7.565770 6.492795 7.600908 8.715380 6.897824 8.399410 6.209769 4.778234 3.850420 2.457012 2.738992 0.000000 3.485361 4.766197 7.492752 3.439184 2.772693 2.156521 3.119230 3.447384 1.105523 2.877515 5.178099 6.590240 4.745852 7.485499 5.895334 7.190940 8.803282 5.938100 8.762390 4.987993 3.548979 3.924396 2.895846 3.949883 1.798824 0.000000 3.034114 5.569934 8.383325 4.928130 4.392033 2.166313 3.491532 4.114799 1.104961 2.793798 6.292608 7.682652 6.129146 8.736737 7.384784 8.610642 9.963069 7.546003 9.737088 6.633732 5.186646 4.382756 3.933793 4.248730 1.784055 1.792135 0.000000 2.709847 4.969423 7.203438 4.270428 4.320291 2.175147 2.710724 4.211898 3.519360 1.103491 5.301960 6.448237 5.083279 7.280802 6.079255 7.123521 8.435729 6.299340 8.355256 5.680909 4.591446 2.467976 4.626557 4.813436 4.346596 3.871544 3.804196 0.000000 2.985975 5.936162 8.483512 5.063096 4.493626 2.170027 3.462837 4.807808 2.836054 1.105388 6.434769 7.722339 6.156801 8.630747 7.237600 8.420145 9.848567 7.310422 9.729756 6.439643 5.177571 3.745639 4.995973 5.225015 3.813616 3.262374 2.606436 1.788184 0.000000 3.490719 5.282657 7.701050 3.652363 2.851202 2.159491 3.142435 4.338847 2.844664 1.105643 5.426398 6.717608 4.827416 7.428283 5.738954 7.005141 8.750529 5.629784 8.846457 4.690866 3.501446 3.235030 4.308065 5.085582 3.872193 2.707772 3.143101 1.798092 1.792250 0.000000 8.329932 5.402393 4.515798 4.647035 6.220407 7.861915 6.850104 6.430742 8.501584 8.179814 4.026106 3.455406 3.477314 2.192896 2.181719 1.094094 3.015643 2.744472 4.264045 4.117316 4.975883 6.293100 6.320431 7.323533 8.600945 8.074868 9.551628 7.965518 9.279285 7.784265 0.000000 9.090197 5.716238 3.360467 6.504691 8.565979 9.132503 7.789386 7.135196 9.897673 9.705457 4.696373 3.359302 5.099424 2.283086 4.470437 3.107082 1.087846 5.590199 2.201213 6.877799 7.348435 7.214695 7.347524 7.698592 9.751301 9.760413 10.973480 9.341145 10.792388 9.628344 3.093504 0.000000 8.100997 5.971100 6.211238 3.904796 4.566787 7.207932 6.633262 6.482467 7.658853 7.262291 4.686189 4.867080 3.453005 4.116870 2.187812 2.719385 5.323610 1.096461 6.389375 2.142684 3.467580 6.193979 6.102970 7.528774 7.985220 6.981790 8.604482 7.238152 8.286557 6.574454 2.500278 5.572642 0.000000 8.193769 4.917338 2.117325 6.910599 9.196551 8.673734 7.189469 6.389656 9.455738 9.503534 4.549221 3.243791 5.619738 3.354645 5.703965 4.739303 2.268358 7.105112 1.086490 8.147053 8.130840 6.758685 6.877595 6.578804 9.099325 9.608536 10.477837 9.124029 10.497212 9.729221 5.265333 2.771831 7.458684 0.000000 7.383099 6.299545 7.529154 3.435505 2.705874 6.136093 6.092658 6.221769 6.322241 5.972104 5.362959 6.128783 3.939849 5.888869 3.479325 4.670300 7.283711 2.167270 8.095781 1.092465 2.170387 5.887737 5.645599 7.287528 6.861718 5.448727 7.088984 6.222690 6.832110 5.047039 4.838593 7.756319 2.503303 9.180372 0.000000 C16H14O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:9,10,18,20,17,19,16,8,15,14,7,21,12,13,11,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s7;s6;s6;s2;s3s11;s4s11;s12;s13;s14s15;s14;s15;s3s17;s18;s4s5s20;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4884047 0.2298663 0.1662495 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= 11935 NPrTT= 61908 LenC2= 10552 LenP2D= 34068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.56D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 230 230 230 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.585609357152 -992.404653463665 0.180955893487 -992.733192962665 -0.328539499000 -992.830849291382 -0.097656328717 -992.896525417539 -0.065676126157 -992.909119652620 -0.012594235081 -992.910994029109 -0.001874376488 -992.911273220184 -0.000279191076 -992.911302237248 -0.000029017064 -992.911307059694 -0.000004822446 -992.911283401665 0.000023658029 -992.911286891590 -0.000003489925 -992.911284636096 0.000002255494 -992.911287146455 -0.000002510359 -992.911287237381 -0.000000090926 -992.911287238803 -0.000000001422 -992.911287238883 -0.000000000080 -992.911287238927 -0.000000000045 -992.911287238926 0.000000000001 -992.911287239 19 9.883639341614e+02 -5.616136020539e+03 1.986270599349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 7.73D+02 1.72D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.94D+02 3.19D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.72D+00 1.16D-01. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.11D-03 2.43D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.33D-07 3.72D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.47D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.96D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.548 -36.190 216.732 15.709 7.038 101.298 563.937 -98.542 483.261 49.712 17.877 160.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4240.400S 2017-10-17T12:19:47.000+02:00 -18.84462 -18.83545 -18.81013 -18.77062 -18.75245 -10.04588 -10.00039 -10.00000 -9.98530 -9.97834 -9.96001 -9.95676 -9.95238 -9.95199 -9.94515 -9.94345 -9.94194 -9.93572 -9.93101 -9.88139 -9.87995 -1.03521 -1.02714 -0.98553 -0.95694 -0.94182 -0.81446 -0.77009 -0.75236 -0.71333 -0.69517 -0.68867 -0.67179 -0.62321 -0.62141 -0.60422 -0.59032 -0.56528 -0.54645 -0.51596 -0.50286 -0.49389 -0.49078 -0.46868 -0.44688 -0.43990 -0.43511 -0.42122 -0.41683 -0.41313 -0.41125 -0.40140 -0.39013 -0.38611 -0.38038 -0.37558 -0.36301 -0.36226 -0.34852 -0.33988 -0.33453 -0.33368 -0.32815 -0.32506 -0.31599 -0.30296 -0.29601 -0.28949 -0.28847 -0.25116 -0.24564 -0.24130 -0.22334 -0.20462 -0.19686 -0.11413 -0.06868 -0.04552 -0.01301 0.00097 0.03105 0.04944 0.05072 0.06015 0.06393 0.07541 0.09400 0.09700 0.10087 0.10683 0.10830 0.11277 0.12052 0.12723 0.12936 0.13487 0.14327 0.14954 0.15102 0.15491 0.17314 0.18101 0.18427 0.18758 0.19561 0.20346 0.20889 0.21265 0.22035 0.22824 0.23227 0.23573 0.24330 0.25119 0.25328 0.26661 0.26901 0.28349 0.28598 0.29105 0.29901 0.30743 0.30871 0.31344 0.31665 0.32267 0.32440 0.33628 0.33854 0.34265 0.34716 0.34920 0.35807 0.36674 0.36797 0.36980 0.37756 0.38056 0.38441 0.39834 0.40163 0.41319 0.41908 0.42599 0.42845 0.44433 0.44891 0.46076 0.46492 0.47027 0.48154 0.48974 0.49332 0.51008 0.53236 0.54070 0.55283 0.55765 0.58599 0.59605 0.60289 0.61316 0.62718 0.64974 0.65800 0.69239 0.70069 0.73180 0.73481 0.73795 0.75797 0.76654 0.79407 0.81063 0.81323 0.82769 0.84346 0.85472 0.87308 0.87961 0.90389 0.92358 0.93072 0.95252 0.95672 0.96583 0.98106 0.99470 1.00583 1.02659 1.03464 1.07817 1.08210 1.10236 1.10689 1.11003 1.11561 1.12867 1.14202 1.14634 1.15651 1.17732 1.18762 1.20260 1.26080 1.27574 1.29344 1.30720 1.33084 1.36116 1.37759 1.44005 1.64503 1.66256 1.73651 1.78172 1.81698 22.21751 22.39369 22.42218 22.44227 22.49089 22.54144 22.55370 22.57745 22.63050 22.63633 22.65385 22.66424 22.67418 22.70200 22.72114 22.76923 41.48505 41.52297 41.53324 41.54823 41.55687 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.320013 -0.246793 -0.203140 -0.286240 -0.224087 0.387652 -0.119990 -0.325117 -0.761801 -0.746881 0.137979 0.029263 0.049468 0.313009 0.505643 -0.654778 -0.375762 -0.265353 -0.157447 -0.308144 0.147359 0.236485 0.237010 0.256078 0.228150 0.255454 0.220623 0.226331 0.219096 0.242969 0.259493 0.269715 0.248777 0.269081 0.255910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.320013 -0.246793 -0.203140 -0.286240 -0.224087 0.387652 0.116495 0.167971 -0.057574 -0.058485 0.137979 0.029263 0.049468 0.313009 0.505643 -0.395285 -0.106047 -0.016575 0.111634 -0.052234 0.147359 0.00000 2.12498016e+00 1.39789244e+00 5.08533179e-02 2.78547712e+02 -3.61902878e+01 2.16732113e+02 1.57091689e+01 7.03802425e+00 1.01298264e+02 -8.3786 -7.5019 -5.7256 -0.0005 -0.0004 0.0002 5.1762 34.3254 47.4766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1525 34.3127 47.4621 66.2192 117.9870 127.4440 134.3909 157.1881 178.8525 184.7533 206.9013 218.0860 235.1798 271.1501 283.9171 342.2069 355.0138 371.8024 378.5956 397.5009 406.5645 412.5667 430.5108 466.0202 497.8910 530.4931 543.4289 555.9445 586.0470 625.5665 631.9346 638.1748 700.8103 717.7529 738.9997 756.3025 765.2078 767.4058 804.8847 821.0798 843.6480 848.7074 861.0130 882.6204 900.8209 933.1901 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