Gaussian 09 GINC-KIMIK2033 CBGUSER 000273385 EM64L-G09RevD.01 13-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 272.16819999999984 0 1 AuxInfo=1/0/N:21,19,15,17,9,18,12,20,14,7,16,8,13,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.1,19.1,20.1/rA:35OO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s3s7;s8;s10;s11s13;s9s12;s4s13;s14;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s9;s12;s15;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24828.inp" -scrdir="/scratch/" chk=000273385.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 000273385 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 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 15 16 17 17 18 18 19 20 21 21 21 8 20 10 11 16 32 20 7 8 10 22 9 11 23 12 24 15 25 26 13 14 15 27 14 16 17 28 18 19 29 19 30 31 21 33 34 35 1.4679 1.3813 1.2057 1.2112 1.3625 0.9933 1.2083 1.537 1.5411 1.532 1.1236 1.5397 1.531 1.1248 1.4989 1.1189 1.4979 1.1116 1.1167 1.4872 1.5062 1.3351 1.0896 1.4102 1.4066 1.3928 1.0917 1.4142 1.4068 1.0938 1.387 1.0869 1.0919 1.4864 1.1039 1.1024 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 8 16 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 6 6 12 7 7 7 15 15 25 2 2 6 3 3 7 8 8 15 10 10 14 11 11 13 9 9 12 4 4 13 14 14 19 16 16 19 17 17 18 1 1 5 20 20 20 33 33 34 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 21 21 21 20 32 8 10 22 10 22 22 9 11 23 11 23 23 6 12 24 12 24 24 15 25 26 25 26 26 6 13 13 7 14 14 15 27 27 14 16 16 13 17 17 12 28 28 13 18 18 19 29 29 19 30 30 18 31 31 5 21 21 33 34 35 34 35 35 118.4406 112.4557 111.102 109.3034 109.1854 111.4102 107.5033 108.2564 111.481 112.3197 108.2285 110.7146 108.115 105.6962 105.713 105.1806 108.9561 112.9059 112.3131 111.2891 114.2751 109.4081 108.9464 108.5975 109.5896 105.672 121.3603 124.8492 113.7668 121.3193 120.981 117.6559 122.5016 114.6437 122.8546 120.1542 121.9707 117.8701 120.887 118.2246 120.8884 123.848 114.6543 121.4943 116.7223 121.5543 121.7221 120.1784 119.5573 120.2639 118.8929 120.2334 120.8735 120.4433 119.4671 120.0895 121.5825 108.7354 129.6816 110.266 112.4526 111.103 107.0371 107.3783 108.3888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 20 8 8 32 32 8 8 8 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 8 8 22 22 6 6 6 11 11 11 23 23 23 6 6 9 9 23 23 1 1 6 6 24 24 7 7 25 25 26 26 2 2 6 6 3 3 7 7 8 8 27 27 10 10 16 16 10 10 14 14 11 11 13 13 4 4 13 13 14 14 29 29 16 16 30 30 1 1 1 5 5 5 1 1 1 1 1 4 4 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 8 8 8 20 20 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 6 12 24 5 21 13 18 9 11 23 9 11 23 9 11 23 1 12 24 1 12 24 1 12 24 2 13 2 13 2 13 15 25 26 15 25 26 15 25 26 3 14 3 14 3 14 15 27 15 27 15 27 12 28 12 28 12 28 14 16 14 16 13 17 13 17 9 28 9 28 11 17 11 17 4 18 4 18 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 33 34 35 33 34 35 109.0932 -131.2185 -11.8142 4.3101 -175.9292 -175.3383 4.2487 -55.7241 69.1976 -174.5004 -179.0745 -54.1528 62.1492 62.6752 -172.403 -56.1011 161.0165 46.5483 -80.2834 -76.8488 168.683 41.8513 41.6069 -72.8613 160.307 -123.1308 55.181 113.7016 -67.9866 -4.3016 174.0102 37.8301 -84.1633 160.7649 -87.9833 150.0233 34.9516 156.6741 34.6807 -80.3911 -154.6269 27.7568 -29.2848 153.0988 87.559 -90.0574 -135.061 44.9359 -20.2719 159.725 107.1013 -72.9018 -11.2966 169.3709 111.1398 -68.1927 -133.8821 46.7854 149.7288 -31.0968 -28.5145 150.6599 -177.4715 2.531 0.1533 -179.8442 2.2528 -178.4587 -177.7438 1.5447 0.014 -179.9885 -179.1938 0.8037 -0.0021 -179.5883 179.1904 -0.3958 179.3275 -0.4519 -0.67 179.5506 -179.7152 0.1543 -0.1489 179.7206 0.1013 -179.7549 179.8792 0.0229 0.3011 -179.8435 -179.5675 0.2878 105.7886 -13.5867 -135.279 -74.4763 166.1484 44.456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 10867 LenP2D= 35740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00202 0.00448 0.00764 0.01036 0.01080 0.01308 0.01405 0.01511 0.01635 0.01714 0.01863 0.01983 0.02059 0.02083 0.02095 0.02121 0.02164 0.02272 0.02767 0.03239 0.03557 0.03780 0.04265 0.04448 0.04744 0.04882 0.04998 0.05348 0.05817 0.06047 0.07031 0.07393 0.07657 0.07815 0.09407 0.09749 0.10552 0.14148 0.14741 0.15983 0.15989 0.15998 0.16001 0.16018 0.16065 0.16279 0.16419 0.16903 0.18648 0.20437 0.21757 0.22079 0.23468 0.23576 0.24408 0.24826 0.24921 0.25044 0.25225 0.25237 0.25699 0.27677 0.27850 0.28463 0.28691 0.29118 0.30650 0.31154 0.31413 0.31591 0.31727 0.31888 0.32377 0.32431 0.32777 0.33257 0.33408 0.33631 0.34068 0.34295 0.34379 0.34601 0.34684 0.34945 0.35649 0.39539 0.41079 0.43540 0.44691 0.45868 0.47070 0.49064 0.50294 0.52916 0.56319 0.80985 1.00529 1.04221 RFO step: Lambda=-9.55565686D-08. 1 2 3 0.00164322 0.00000272 0.00000000 0.00000228 0.00000016 0.00000016 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 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 A65 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.83727 2.65558 2.38584 2.38973 2.62745 1.87345 2.36599 2.93985 2.93482 2.89615 2.08776 2.91942 2.90460 2.10191 2.84946 2.09532 2.86507 2.09517 2.09209 2.82719 2.84164 2.56437 2.07204 2.71101 2.69908 2.67321 2.07471 2.68023 2.66166 2.06669 2.66243 2.07490 2.06899 2.85305 2.08912 2.08073 2.07914 2.03688 1.93048 1.91757 1.92896 1.90830 1.96241 1.87236 1.87226 1.95932 1.93130 1.86530 1.97012 1.89709 1.83291 1.88554 1.86736 1.86253 1.95092 1.93959 1.95289 1.97127 1.91934 1.89150 1.90708 1.91043 1.86091 2.10226 2.16651 2.01437 2.12195 2.11278 2.04775 2.14366 2.02439 2.11499 2.09036 2.13340 2.05871 2.12007 2.04898 2.11388 2.16412 2.03638 2.08265 2.07317 2.10812 2.10175 2.09227 2.06422 2.12669 2.10394 2.08559 2.09365 2.09577 2.10022 2.08719 2.15001 1.92674 2.20627 1.89558 1.93898 1.91751 1.88326 1.89457 1.93271 1.68230 -2.49780 -0.40473 0.07943 -3.04337 -2.99418 0.12868 -1.02527 1.19312 -3.10368 3.08231 -0.98248 1.00390 1.02522 -3.03957 -1.05319 2.90864 0.85867 -1.33688 -1.21839 3.01483 0.81928 0.83589 -1.21408 2.87357 -2.26890 0.86311 1.86449 -1.28669 -0.18984 2.94216 0.65629 -1.47913 2.77607 -1.54117 2.60660 0.57862 2.71595 0.58053 -1.44745 -2.56633 0.61520 -0.35390 2.82763 1.71007 -1.39159 -2.43099 0.72827 -0.37012 2.78913 1.81809 -1.30584 -0.14500 2.98743 1.99727 -1.15349 -2.25405 0.87838 2.78884 -0.39417 -0.34276 2.75741 3.08403 -0.08174 -0.09727 3.02014 0.00025 -3.13195 3.12329 -0.00891 -0.05511 3.11156 3.12615 0.00963 0.01912 -3.10381 3.12001 -0.00293 -3.12756 0.01324 -0.01006 3.13074 -3.12590 0.01150 -0.00334 3.13405 0.00358 -3.14006 -3.13720 0.00236 0.00308 -3.13649 -3.13430 0.00932 1.47160 -0.59707 -2.74174 -1.65046 2.56406 0.41939 0.00005 0.00001 -0.00003 -0.00010 0.00001 -0.00002 0.00013 0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00004 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00044 -0.00022 -0.00015 -0.00017 -0.00006 -0.00005 0.00006 0.00019 -0.00022 0.00022 -0.00002 -0.00008 0.00012 -0.00010 0.00008 -0.00004 0.00009 0.00004 -0.00003 0.00010 0.00027 0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00009 0.00011 0.00000 -0.00002 0.00003 0.00001 0.00010 -0.00002 -0.00001 0.00007 -0.00007 0.00012 -0.00004 -0.00029 -0.00007 0.00035 0.00013 -0.00006 -0.00015 -0.00010 0.00002 -0.00005 0.00011 0.00020 0.00008 -0.00019 -0.00020 0.00016 0.00005 0.00007 -0.00003 -0.00001 0.00017 -0.00006 0.00000 -0.00007 0.00009 0.00017 -0.00026 0.00014 0.00002 -0.00016 -0.00003 -0.00010 0.00013 0.00001 -0.00005 0.00003 0.00003 -0.00004 0.00001 -0.00006 -0.00006 0.00012 0.00000 0.00003 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0.00401 0.00006 0.00003 0.00001 0.00000 0.00005 -0.00001 0.00011 0.00001 -0.00012 0.00002 0.00001 0.00002 0.00004 0.00003 -0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00000 -0.00007 -0.00006 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00006 -0.00006 0.00014 -0.00021 -0.00012 0.00006 0.00012 0.00001 0.00001 0.00018 0.00004 -0.00008 -0.00002 -0.00014 -0.00006 0.00001 -0.00002 0.00009 0.00011 -0.00015 -0.00007 -0.00003 0.00002 -0.00002 0.00004 0.00008 0.00011 -0.00007 -0.00005 -0.00010 0.00006 0.00005 0.00006 -0.00002 -0.00004 -0.00002 -0.00004 0.00006 -0.00002 0.00006 -0.00004 0.00001 0.00007 -0.00008 -0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00005 -0.00009 -0.00001 -0.00012 0.00008 -0.00003 0.00018 0.00024 0.00032 0.00015 -0.00017 -0.00049 0.00039 0.00046 0.00011 0.00016 0.00010 0.00008 0.00013 0.00008 0.00027 0.00031 0.00026 -0.00045 -0.00048 -0.00044 -0.00058 -0.00061 -0.00057 -0.00045 -0.00049 -0.00044 0.00096 0.00053 0.00089 0.00047 0.00070 0.00027 0.00028 0.00038 0.00029 0.00009 0.00019 0.00011 0.00032 0.00042 0.00033 -0.00053 -0.00058 -0.00044 -0.00049 -0.00058 -0.00064 0.00045 0.00053 0.00044 0.00052 0.00054 0.00062 -0.00040 -0.00042 -0.00051 -0.00052 -0.00040 -0.00042 -0.00122 -0.00117 -0.00077 -0.00072 0.00048 0.00055 0.00053 0.00060 0.00002 0.00004 -0.00007 -0.00005 0.00020 0.00012 0.00015 0.00008 -0.00003 -0.00011 0.00002 -0.00006 -0.00008 -0.00015 -0.00001 -0.00008 -0.00010 -0.00008 -0.00002 0.00000 -0.00007 0.00001 0.00000 0.00008 0.00009 0.00001 0.00007 -0.00001 0.00111 0.00108 0.00095 0.00077 0.00074 0.00061 0.00050 -0.00019 -0.00014 -0.00017 -0.00001 -0.00006 0.00017 0.00021 -0.00033 0.00024 -0.00001 -0.00007 0.00016 -0.00008 0.00006 -0.00003 0.00012 0.00003 -0.00004 0.00015 0.00024 0.00001 0.00001 -0.00007 -0.00006 -0.00003 0.00000 0.00007 0.00010 0.00000 -0.00002 0.00003 0.00001 0.00014 -0.00001 -0.00004 0.00006 -0.00002 0.00006 0.00009 -0.00050 -0.00020 0.00041 0.00025 -0.00005 -0.00014 0.00008 0.00006 -0.00012 0.00009 0.00006 0.00002 -0.00018 -0.00021 0.00025 0.00016 -0.00007 -0.00011 -0.00004 0.00019 -0.00008 0.00004 0.00000 0.00021 0.00010 -0.00031 0.00004 0.00007 -0.00012 0.00003 -0.00012 0.00010 -0.00001 -0.00009 0.00009 0.00001 0.00002 -0.00003 -0.00006 0.00001 0.00004 -0.00005 0.00010 -0.00004 -0.00001 0.00013 -0.00013 -0.00001 -0.00009 0.00011 0.00000 -0.00008 0.00008 0.00010 0.00021 -0.00031 0.00012 0.00003 -0.00014 0.00026 -0.00024 -0.00002 0.00025 0.00046 0.00017 -0.00089 -0.00115 0.00186 0.00209 -0.00016 -0.00037 -0.00023 -0.00040 -0.00061 -0.00047 0.00008 -0.00013 0.00001 -0.00079 -0.00073 -0.00095 -0.00108 -0.00102 -0.00123 -0.00075 -0.00069 -0.00091 0.00167 0.00143 0.00162 0.00139 0.00112 0.00088 0.00100 0.00120 0.00111 0.00111 0.00131 0.00123 0.00105 0.00125 0.00116 -0.00054 -0.00049 -0.00077 -0.00071 -0.00068 -0.00063 0.00073 0.00081 0.00078 0.00087 0.00113 0.00121 -0.00111 -0.00110 -0.00129 -0.00128 -0.00131 -0.00129 -0.00154 -0.00163 -0.00130 -0.00139 0.00093 0.00105 0.00088 0.00100 0.00013 0.00011 0.00003 0.00002 0.00007 -0.00005 0.00017 0.00004 0.00033 0.00009 0.00024 0.00000 -0.00018 -0.00023 -0.00006 -0.00011 -0.00026 -0.00018 -0.00003 0.00005 0.00004 0.00005 0.00009 0.00010 0.00001 0.00000 -0.00007 -0.00008 0.00520 0.00479 0.00489 0.00493 0.00452 0.00462 2.83777 2.65539 2.38570 2.38956 2.62744 1.87339 2.36616 2.94006 2.93449 2.89639 2.08775 2.91935 2.90476 2.10183 2.84952 2.09529 2.86519 2.09520 2.09205 2.82734 2.84188 2.56439 2.07205 2.71094 2.69902 2.67318 2.07472 2.68030 2.66177 2.06668 2.66242 2.07493 2.06899 2.85319 2.08911 2.08069 2.07920 2.03686 1.93054 1.91766 1.92846 1.90810 1.96282 1.87261 1.87221 1.95918 1.93138 1.86535 1.96999 1.89719 1.83297 1.88556 1.86719 1.86232 1.95117 1.93975 1.95282 1.97116 1.91931 1.89169 1.90700 1.91047 1.86092 2.10246 2.16662 2.01406 2.12199 2.11286 2.04763 2.14369 2.02427 2.11509 2.09035 2.13331 2.05880 2.12008 2.04900 2.11385 2.16406 2.03639 2.08269 2.07312 2.10821 2.10171 2.09226 2.06436 2.12656 2.10393 2.08549 2.09376 2.09577 2.10014 2.08727 2.15011 1.92695 2.20596 1.89569 1.93901 1.91737 1.88352 1.89433 1.93269 1.68255 -2.49734 -0.40457 0.07854 -3.04452 -2.99232 0.13078 -1.02543 1.19275 -3.10391 3.08191 -0.98310 1.00343 1.02530 -3.03971 -1.05318 2.90784 0.85794 -1.33782 -1.21947 3.01381 0.81805 0.83514 -1.21477 2.87266 -2.26723 0.86454 1.86611 -1.28530 -0.18873 2.94305 0.65729 -1.47793 2.77719 -1.54005 2.60792 0.57985 2.71699 0.58178 -1.44629 -2.56687 0.61471 -0.35467 2.82691 1.70939 -1.39221 -2.43026 0.72908 -0.36934 2.79000 1.81922 -1.30462 -0.14611 2.98633 1.99598 -1.15476 -2.25536 0.87709 2.78731 -0.39580 -0.34406 2.75602 3.08496 -0.08069 -0.09639 3.02113 0.00038 -3.13183 3.12332 -0.00889 -0.05504 3.11151 3.12631 0.00967 0.01945 -3.10372 3.12024 -0.00292 -3.12775 0.01301 -0.01013 3.13063 -3.12616 0.01131 -0.00337 3.13411 0.00361 -3.14001 -3.13711 0.00245 0.00308 -3.13649 -3.13437 0.00924 1.47680 -0.59228 -2.73684 -1.64552 2.56858 0.42402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000017 0.008172 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.043410e-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 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 15 16 17 17 18 18 19 20 21 21 21 8 20 10 11 16 32 20 7 8 10 22 9 11 23 12 24 15 25 26 13 14 15 27 14 16 17 28 18 19 29 19 30 31 21 33 34 35 1.5014 1.4053 1.2625 1.2646 1.3904 0.9914 1.252 1.5557 1.553 1.5326 1.1048 1.5449 1.537 1.1123 1.5079 1.1088 1.5161 1.1087 1.1071 1.4961 1.5037 1.357 1.0965 1.4346 1.4283 1.4146 1.0979 1.4183 1.4085 1.0936 1.4089 1.098 1.0949 1.5098 1.1055 1.1011 1.1002 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A65 8 16 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 6 6 12 7 7 7 15 15 25 2 2 6 3 3 7 8 8 15 10 10 14 11 11 13 9 9 12 4 4 13 14 14 19 16 16 19 17 17 18 1 1 5 20 20 20 33 33 34 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 21 21 21 20 32 8 10 22 10 22 22 9 11 23 11 23 23 6 12 24 12 24 24 15 25 26 25 26 26 6 13 13 7 14 14 15 27 27 14 16 16 13 17 17 12 28 28 13 18 18 19 29 29 19 30 30 18 31 31 5 21 21 33 34 35 34 35 35 116.7048 110.6086 109.8687 110.5214 109.3374 112.4378 107.2782 107.2728 112.2609 110.6555 106.8736 112.8793 108.6953 105.0179 108.0336 106.9921 106.715 111.7797 111.1305 111.8923 112.9456 109.9703 108.375 109.2674 109.4594 106.6225 120.4504 124.132 115.4151 121.5787 121.0536 117.3273 122.8227 115.9892 121.1802 119.7687 122.235 117.9555 121.4708 117.3981 121.1163 123.995 116.676 119.327 118.7838 120.7862 120.4213 119.8784 118.2712 121.8504 120.5469 119.4952 119.9575 120.079 120.3335 119.5874 123.1864 110.3938 126.4099 108.6085 111.0954 109.8654 107.9029 108.5511 110.7359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 20 20 20 8 8 32 32 8 8 8 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 8 8 22 22 6 6 6 11 11 11 23 23 23 6 6 9 9 23 23 1 1 6 6 24 24 7 7 25 25 26 26 2 2 6 6 3 3 7 7 8 8 27 27 10 10 16 16 10 10 14 14 11 11 13 13 4 4 13 13 14 14 29 29 16 16 30 30 1 1 1 5 5 1 1 1 1 1 4 4 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 8 8 8 20 20 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 6 12 24 5 21 13 18 9 11 23 9 11 23 9 11 23 1 12 24 1 12 24 1 12 24 2 13 2 13 2 13 15 25 26 15 25 26 15 25 26 3 14 3 14 3 14 15 27 15 27 15 27 12 28 12 28 12 28 14 16 14 16 13 17 13 17 9 28 9 28 11 17 11 17 4 18 4 18 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 33 34 35 33 34 96.3886 -143.1135 -23.1896 4.5513 -174.3722 -171.554 7.373 -58.7439 68.3609 -177.8279 176.6032 -56.2921 57.5192 58.7407 -174.1546 -60.3433 166.6526 49.1979 -76.5974 -69.8085 172.7368 46.9415 47.8932 -69.5615 164.6432 -129.9982 49.4525 106.8276 -73.7217 -10.8773 168.5734 37.6025 -84.7479 159.0572 -88.3023 149.3473 33.1525 155.6123 33.2619 -82.933 -147.0397 35.2484 -20.2769 162.0112 97.9799 -79.732 -139.2854 41.7265 -21.2065 159.8054 104.1691 -74.8189 -8.3079 171.1672 114.4351 -66.0899 -129.1478 50.3273 159.789 -22.5844 -19.6389 157.9877 176.7021 -4.6834 -5.5733 173.0412 0.0145 -179.4475 178.9513 -0.5107 -3.1578 178.279 179.115 0.5518 1.0956 -177.8353 178.7633 -0.1677 -179.1963 0.7584 -0.5765 179.3781 -179.1007 0.6586 -0.1914 179.568 0.2049 -179.912 -179.7481 0.135 0.1762 -179.7077 -179.582 0.5341 84.3162 -34.2095 -157.0901 -94.5643 146.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 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3.920992 0.000000 4.506385 4.178133 1.264592 4.988896 4.770218 2.543562 1.537048 3.089821 2.568196 2.963352 0.000000 2.418916 4.761718 4.061845 6.356042 4.073262 2.534443 2.898295 1.507870 2.537870 3.896001 3.562552 0.000000 3.994310 2.439657 3.709003 2.426028 3.354626 2.560298 2.964375 3.233845 4.448714 1.496084 2.563545 4.531272 0.000000 4.577497 3.686866 2.412936 3.721960 4.128745 2.904206 2.597278 3.416750 3.927504 2.535275 1.503734 4.365602 1.434604 0.000000 3.610897 5.281019 3.609203 7.053733 5.255324 2.874777 2.551787 2.516622 1.516128 4.366295 3.363012 1.357009 4.965277 4.547239 0.000000 4.836276 3.003227 4.865988 1.390385 3.536281 3.870121 4.390909 4.364935 5.874358 2.560829 3.849673 5.755306 1.428293 2.453412 6.323418 0.000000 5.754262 4.900691 2.813933 4.225956 4.902706 4.301348 3.876603 4.616028 5.054399 3.841401 2.494003 5.473800 2.481267 1.414604 5.638803 2.835679 0.000000 5.956127 4.410473 5.063722 2.442023 4.409149 4.998239 5.241796 5.347267 6.671456 3.854931 4.321940 6.625428 2.470458 2.819334 7.138654 1.418317 2.440901 0.000000 6.350331 5.188097 4.222074 3.727884 5.019755 5.171692 5.037276 5.452779 6.329668 4.352970 3.797463 6.507208 2.857664 2.443374 6.848707 2.455164 1.408491 1.408900 0.000000 1.405274 3.488638 6.101900 4.244087 1.252028 3.316755 4.732463 2.474955 5.447265 3.291832 5.100274 3.629703 3.940281 4.753167 4.868687 4.373129 5.749556 5.434715 6.040210 0.000000 2.394337 4.209781 7.566368 5.006106 2.467985 4.496994 6.002947 3.790946 6.637873 4.402093 6.532156 4.754181 5.212024 6.174010 5.990993 5.472731 7.178926 6.583264 7.354634 1.509768 0.000000 2.575851 2.508914 4.554108 4.940146 4.137447 1.104796 2.186102 2.156788 2.804999 2.138890 3.494037 2.828199 3.463681 3.946960 3.064721 4.681481 5.357901 5.915627 6.195052 3.592485 4.475073 0.000000 4.611163 3.513674 2.970471 5.282718 5.500370 2.159145 1.112281 3.487695 2.173809 2.718155 2.117943 3.918180 3.186506 2.958936 3.457067 4.531911 4.186190 5.407770 5.268066 5.445251 6.617195 2.481711 0.000000 2.107439 3.751164 3.709880 4.513560 2.302399 2.209733 2.943910 1.108798 3.605656 2.741483 2.909776 2.179427 2.882562 2.922525 3.161045 3.850495 3.904485 4.629264 4.654148 2.502870 3.987171 3.080464 3.918226 0.000000 4.745803 5.068243 3.798892 7.208126 6.388576 3.032943 2.187678 3.710431 1.108719 4.351510 3.462140 3.210726 5.104000 4.753828 2.153429 6.524120 5.941885 7.427089 7.180500 5.989066 7.023644 2.865596 2.357676 4.472323 0.000000 5.229321 5.708623 2.390677 7.292684 6.428437 3.488355 2.165790 3.861071 1.107088 4.685830 2.612550 3.290485 4.930180 4.108986 2.154675 6.324875 5.001332 6.927508 6.367934 6.324458 7.594392 3.859014 2.646862 4.224090 1.776841 0.000000 2.609914 5.544654 4.942586 7.009470 4.251027 3.506629 3.990836 2.219216 3.536116 4.761994 4.542184 1.096474 5.372930 5.247007 2.141125 6.483451 6.256463 7.314263 7.216854 3.713478 4.663148 3.715366 5.013516 2.695803 4.142402 4.195198 0.000000 4.454358 6.349441 4.269342 8.142450 6.175478 3.960592 3.544503 3.507543 2.235750 5.461721 4.269133 2.122797 6.040961 5.532895 1.097890 7.394262 6.531002 8.157442 7.783574 5.736874 6.771298 4.044595 4.365044 4.100687 2.620218 2.529550 2.462515 0.000000 6.396065 5.822397 2.442957 5.319128 5.717991 4.888841 4.173367 5.122363 5.102904 4.694086 2.650833 5.721554 3.457189 2.159326 5.707899 3.928911 1.093643 3.443829 2.192176 6.523919 7.997974 5.941323 4.513639 4.420632 6.032154 4.815894 6.481873 6.473953 0.000000 6.736495 5.102615 6.136869 2.681242 4.961677 5.976258 6.312885 6.280505 7.754350 4.737316 5.419821 7.604205 3.460959 3.917299 8.186787 2.179605 3.435330 1.097989 2.176131 6.040089 7.043037 6.844528 6.445497 5.541424 8.493996 8.025291 8.236951 9.208679 4.355057 0.000000 7.349879 6.265181 4.878007 4.608562 5.904782 6.232440 6.009405 6.441463 7.228355 5.447804 4.670440 7.423545 3.952479 3.438590 7.736749 3.443119 2.177197 2.169559 1.094860 6.988956 8.289747 7.269452 6.234469 5.581078 8.108635 7.155990 8.086703 8.617774 2.538601 2.497792 0.000000 5.710842 3.702350 6.830168 0.991386 4.041207 5.320203 6.142564 5.708139 7.613448 3.874200 5.785717 7.196431 3.258345 4.420390 7.943507 1.971386 4.668750 2.486100 3.886343 4.856692 5.506754 5.914453 6.221531 5.247697 8.171680 8.177757 7.789384 9.023071 5.749988 2.296524 4.591143 0.000000 2.844706 3.718982 7.845788 4.709099 3.011751 4.514057 6.067922 4.179761 6.813682 4.219181 6.716106 5.249504 5.179174 6.306978 6.364760 5.380963 7.379995 6.606191 7.505920 2.136997 1.105513 4.335140 6.511003 4.498598 7.074479 7.819949 5.328281 7.204439 8.269790 7.027963 8.481890 5.235040 0.000000 2.508376 4.899979 7.934580 6.022740 3.289899 4.832991 6.294974 3.997007 6.687256 5.044684 6.967957 4.639886 5.977024 6.821796 5.865326 6.404285 7.889016 7.527844 8.199879 2.165272 1.101073 4.656804 6.956675 4.367941 6.995809 7.669767 4.366520 6.509328 8.629317 8.052099 9.145523 6.573865 1.784068 0.000000 3.308985 4.938329 8.206972 5.188010 2.661108 5.378755 6.850105 4.596088 7.547153 5.125168 7.204171 5.582535 5.714055 6.686059 6.871195 5.739128 7.536074 6.708257 7.542128 2.149148 1.100233 5.476219 7.488199 4.572537 8.010162 8.451944 5.408173 7.639972 8.376102 7.024014 8.394593 5.503759 1.790703 1.811276 0.000000 0.3821803 0.3474751 0.2200679 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= 235 235 235 235 236 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 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= 10852 LenP2D= 35567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.41D-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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.544012114963 -992.671552332442 -0.127540217478 -992.787094870974 -0.115542538533 -992.155848425290 0.631246445685 -992.898314080026 -0.742465654736 -992.951373991970 -0.053059911944 -992.952768349729 -0.001394357759 -992.952811029672 -0.000042679943 -992.952821696606 -0.000010666934 -992.952825004306 -0.000003307700 -992.952928646698 -0.000103642392 -992.952929205366 -0.000000558668 -992.952929019265 0.000000186101 -992.952929363544 -0.000000344279 -992.952929375874 -0.000000012329 -992.952929376998 -0.000000001124 -992.952929377058 -0.000000000060 -992.952929377057 0.000000000001 -992.952929377087 -0.000000000030 -992.952929377 19 9.894607376523e+02 -5.766416553141e+03 2.061422276524e+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. 2.22290832e-01 -5.39124754e-01 5.10301836e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.012601143 0.004460759 -0.011599367 -0.007538111 -0.059801394 -0.056649199 0.023871413 0.069373354 0.024225357 -0.003756151 -0.026289054 -0.004348706 0.049317442 -0.017996990 0.045433220 -0.004259808 -0.001627390 -0.008341677 -0.000283970 0.006231310 -0.007560051 0.004438365 0.004672646 0.003080548 0.005940389 0.012457823 -0.010464917 -0.000695767 0.054303878 0.044705109 -0.015116177 -0.062634209 -0.019988343 -0.000655383 -0.011702324 0.009236691 0.000391941 -0.000248128 -0.000330438 -0.009659629 0.009486588 -0.003922985 0.000112022 0.017211474 -0.005766434 0.007386179 -0.000576731 0.003155658 0.013020789 0.006467087 0.011019893 -0.006289120 -0.005741447 -0.005706865 0.007358029 0.013143140 0.007405280 -0.036896458 0.010187190 -0.031557185 -0.014609862 -0.015311224 -0.003544500 0.007552372 0.000152472 0.008466121 -0.002164773 -0.001491007 0.007375902 -0.004031584 -0.000037442 -0.005279978 0.000269206 0.000272145 0.000859774 -0.001936813 -0.005371059 -0.001593478 -0.002983869 0.001889939 0.004117399 -0.004900562 0.001217415 0.002377008 -0.001238866 0.000793107 -0.001220263 0.002902871 -0.005985861 0.002042783 0.001809514 -0.000242504 0.001398590 -0.001746057 0.002719943 -0.000844730 0.002259836 -0.000715897 0.000517417 0.003048410 0.002266073 0.001089870 0.001685325 -0.001533685 0.002212496 0.069373354 0.017886857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.972426449755 -992.972469381676 -0.000042931921 -992.972467605008 0.000001776667 -992.972413113711 0.000054491298 -992.972413812506 -0.000000698795 -992.972413646962 0.000000165544 -992.972414014161 -0.000000367199 -992.972414046634 -0.000000032472 -992.972414048852 -0.000000002219 -992.972414048984 -0.000000000131 -992.972414049021 -0.000000000038 -992.972414049048 -0.000000000027 -992.972414049 12 9.883271702089e+02 -5.737411261480e+03 2.047679655983e+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 -18.808435 -18.804637 -18.766476 -18.761886 -18.754653 -10.031226 -10.000648 -9.995475 -9.992636 -9.971530 -9.940006 -9.939146 -9.934753 -9.934427 -9.932993 -9.925383 -9.921723 -9.913380 -9.909808 -9.908346 -9.905637 -1.006431 -0.992668 -0.962219 -0.949840 -0.930807 -0.806777 -0.784285 -0.730116 -0.709002 -0.699788 -0.694176 -0.672698 -0.622789 -0.603529 -0.583091 -0.577083 -0.540901 -0.517473 -0.507847 -0.493047 -0.464984 -0.456979 -0.445111 -0.442742 -0.437501 -0.429824 -0.416828 -0.404779 -0.400323 -0.393097 -0.392108 -0.384189 -0.374653 -0.371314 -0.359311 -0.358896 -0.356544 -0.343384 -0.342578 -0.336414 -0.332954 -0.326598 -0.316556 -0.306975 -0.304351 -0.303422 -0.293645 -0.259224 -0.252761 -0.235796 -0.221606 -0.218262 -0.214619 -0.197182 -0.117555 -0.084706 -0.046064 -0.032015 -0.022174 -0.017682 0.021755 0.053441 0.079316 0.094573 0.096546 0.107791 0.109604 0.114421 0.118623 0.121877 0.132793 0.136097 0.138831 0.140538 0.148179 0.153021 0.160285 0.163911 0.169157 0.177999 0.180304 0.185465 0.193000 0.203355 0.209183 0.218191 0.221252 0.231467 0.236354 0.244176 0.248270 0.251757 0.265018 0.269587 0.270815 0.274910 0.289496 0.291764 0.300757 0.307102 0.320129 0.322977 0.327010 0.335865 0.341340 0.349701 0.350158 0.359930 0.361355 0.368906 0.374049 0.382567 0.383813 0.386536 0.398132 0.399309 0.413026 0.420395 0.427635 0.435671 0.439304 0.450948 0.458093 0.467409 0.469269 0.474324 0.489701 0.501560 0.508153 0.514921 0.521598 0.539798 0.542876 0.547728 0.566933 0.585232 0.593746 0.598285 0.614563 0.621075 0.629178 0.644961 0.661923 0.680252 0.704124 0.704974 0.722444 0.740277 0.755495 0.760236 0.775757 0.792177 0.798275 0.831736 0.836049 0.856994 0.869864 0.881058 0.884185 0.892125 0.896903 0.914217 0.935696 0.951307 0.956677 0.962811 0.973970 0.991318 1.014267 1.037169 1.058508 1.071520 1.081925 1.089693 1.103989 1.128432 1.137280 1.153038 1.158483 1.160376 1.165720 1.183926 1.206937 1.246509 1.264210 1.279175 1.303663 1.354156 1.372768 1.431152 1.524024 1.647237 1.684762 1.726966 1.747206 1.799122 22.279420 22.382876 22.438513 22.504485 22.559103 22.582926 22.585731 22.599773 22.611569 22.627966 22.661551 22.661938 22.686175 22.710814 22.721462 22.770218 41.505949 41.521041 41.526366 41.547660 41.588802 29.116180 29.115451 29.116770 29.116895 29.116334 15.957749 15.954420 15.955485 15.954566 15.958256 15.952459 15.951966 15.954240 15.955178 15.956191 15.954796 15.953654 15.956522 15.956649 15.955131 15.954787 2.474338 2.567930 2.611591 2.637450 2.801338 1.577188 1.470507 1.588484 1.587383 1.771188 1.603628 1.552632 1.714568 1.620567 1.468304 1.669833 1.604276 1.656656 1.547124 1.381057 1.277524 1.582326 1.558462 1.369815 1.662345 1.309653 1.303754 1.635170 1.451282 1.264484 1.554102 1.666716 1.505741 1.774146 1.317026 1.627606 1.602010 1.445993 1.516634 1.656077 1.597069 1.862566 2.060553 1.590389 1.812800 1.764319 1.792463 2.182130 1.495880 1.991760 1.670404 1.846321 2.242446 2.403901 1.829606 1.882420 2.243542 1.526717 1.829195 1.782570 1.520389 1.956828 1.602586 1.598352 1.538690 1.449919 1.415510 1.416894 1.464803 1.268777 1.313829 1.226598 1.461249 1.595826 1.399719 1.717484 1.390826 1.947193 1.264319 1.245420 1.769461 1.728948 1.760955 1.778656 1.392193 1.523914 1.738578 1.366944 1.361308 1.513965 1.729665 1.459352 1.557931 1.578693 1.542353 1.460160 1.750689 1.684437 1.801535 1.611758 1.830667 1.559780 1.688728 1.780715 2.004747 1.431490 1.558898 2.074151 1.982330 2.149239 1.803837 2.111102 2.072395 1.780817 2.023860 2.114695 1.779200 2.016799 1.974520 2.231986 1.993813 2.288979 2.007517 2.106435 2.520162 2.105127 1.973050 2.765917 2.485854 2.280225 1.978760 2.166848 2.098633 2.000465 2.405817 2.037265 2.202406 2.959067 2.484522 2.158463 2.297971 2.681472 2.665970 2.748364 2.602986 2.777346 2.379388 2.284263 2.417597 2.439913 2.523106 2.560240 2.381493 2.498198 2.621332 2.636542 2.744590 2.803483 2.666244 2.943696 2.868055 2.914176 2.673798 2.904148 2.818124 2.830559 2.828136 2.888002 2.925879 2.861416 2.765823 2.740911 2.652806 3.036544 2.910882 2.813736 2.825739 2.967005 2.936803 2.824627 2.723691 2.855044 2.873359 2.849943 2.857270 3.011691 3.040253 2.909708 2.962732 2.894843 3.108005 5.101567 5.155576 5.152436 5.198158 5.268459 57.413406 57.404897 57.403207 57.409735 57.407129 57.406820 57.412668 57.407576 57.390872 57.400427 57.394084 57.395334 57.391118 57.400337 57.381575 57.386212 105.845349 105.847284 105.843983 105.843241 105.840326 9.883271702089D+02 PT6111S 2018-03-13T10:25:53.000+01:00 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 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 -0.266776 -0.112919 -0.160122 -0.386437 -0.219926 -0.306141 -0.245453 -0.107796 -0.490805 0.033361 -0.008367 -0.228044 0.097396 0.227113 -0.181394 0.197420 -0.420484 -0.431931 -0.186458 0.314729 -0.785025 0.294706 0.272259 0.279363 0.231529 0.257588 0.236493 0.214406 0.283364 0.235325 0.239062 0.365049 0.259056 0.259620 0.240236 0.00000 -10.03123 -10.00065 -9.99548 -9.99264 -9.97153 -9.94001 -9.93915 -9.93475 -9.93443 -9.93299 -9.92538 -9.92172 -9.91338 -9.90981 -9.90835 -9.90564 -1.00643 -0.99267 -0.96222 -0.94984 -0.93081 -0.80678 -0.78429 -0.73012 -0.70900 -0.69979 -0.69418 -0.67270 -0.62279 -0.60353 -0.58309 -0.57708 -0.54090 -0.51747 -0.50785 -0.49305 -0.46498 -0.45698 -0.44511 -0.44274 -0.43750 -0.42982 -0.41683 -0.40478 -0.40032 -0.39310 -0.39211 -0.38419 -0.37465 -0.37131 -0.35931 -0.35890 -0.35654 -0.34338 -0.34258 -0.33641 -0.33295 -0.32660 -0.31656 -0.30697 -0.30435 -0.30342 -0.29364 -0.25922 -0.25276 -0.23580 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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 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 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 1.13244 0.85922 0.95251 0.91343 1.17980 0.99688 1.22814 0.39643 0.18208 0.42978 1.13256 0.85909 0.97966 0.87020 1.24201 1.09908 1.01767 0.39067 0.27448 0.29506 1.13254 0.85913 0.97743 0.86381 1.15710 1.11740 1.08985 0.38637 0.26319 0.35272 1.13234 0.85936 0.95468 0.89885 1.23876 0.97437 1.23471 0.44541 0.19766 0.44408 1.13253 0.85916 0.97444 0.86670 1.06055 1.28046 1.03646 0.26048 0.44176 0.33912 1.17428 0.81393 0.72049 0.65186 0.88653 0.86082 0.89662 0.13834 0.01861 0.14660 1.17429 0.81399 0.71829 0.63630 0.87034 0.86423 0.90167 0.09503 0.01953 0.14130 1.17443 0.81392 0.74288 0.61595 0.83475 0.78102 0.93659 0.05379 0.01787 0.10428 1.17423 0.81420 0.72104 0.68387 0.87827 0.89750 0.91066 0.09652 0.15973 0.15108 1.17459 0.81365 0.78495 0.37594 0.85512 0.84031 0.77497 0.13500 0.10039 0.11483 1.17463 0.81359 0.78660 0.41694 0.81259 0.86994 0.77485 0.15407 0.06939 0.12796 1.17440 0.81410 0.75183 0.51550 0.86997 0.88879 0.84527 0.16482 0.01997 0.19995 1.17430 0.81370 0.74727 0.49135 0.86886 0.90616 0.84318 0.06475 -0.13794 0.08576 1.17436 0.81372 0.75126 0.49738 0.87128 0.89925 0.83192 0.02913 -0.17414 0.07441 1.17446 0.81417 0.75424 0.51388 0.84990 0.92861 0.79881 0.11599 0.08157 0.13395 1.17445 0.81380 0.77461 0.35209 0.88078 0.80964 0.83610 0.05317 -0.01128 0.11983 1.17435 0.81400 0.75158 0.56799 0.85333 0.95354 0.81334 0.13798 0.16631 0.17469 1.17434 0.81408 0.74771 0.55538 0.85932 0.93392 0.83576 0.14405 0.17067 0.18081 1.17442 0.81409 0.75804 0.53236 0.87184 0.91052 0.81939 0.17237 -0.04720 0.18983 1.17470 0.81396 0.81726 0.21674 0.84859 0.82718 0.74363 0.05472 0.05719 0.12613 1.17416 0.81433 0.72729 0.71772 0.90688 0.89821 0.94336 0.18343 0.17676 0.22171 0.50880 0.19639 0.50713 0.22308 0.50679 0.21946 0.50991 0.26050 0.50370 0.23606 0.51214 0.25343 0.51464 0.27550 0.50907 0.20327 0.51230 0.26063 0.51453 0.24647 0.48350 0.15585 0.50027 0.23385 0.50487 0.24796 0.50510 0.25418 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 -0.270711 -0.160469 -0.199530 -0.380217 -0.251657 -0.308082 -0.234974 -0.075472 -0.487100 0.030247 -0.000569 -0.244602 0.142598 0.231431 -0.165577 0.196813 -0.407108 -0.416037 -0.195657 0.319897 -0.763865 0.294811 0.269790 0.273745 0.229599 0.260238 0.234434 0.209866 0.287656 0.227067 0.238999 0.360654 0.265884 0.247172 0.240722 0.00000 3.75402827e-01 -4.35631591e-01 4.24533539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9542 -1.1073 1.0791 1.8168 -102.4316 -114.4059 -124.6862 -10.4076 4.2255 -11.3921 11.4096 -0.5647 -10.8450 -10.4076 4.2255 -11.3921 37.5983 -71.5667 13.3810 -5.8980 -47.8536 43.3119 12.1564 26.0916 4.5450 -9.0069 -3014.7137 -2637.2212 -801.8106 27.2091 -88.7353 -130.0144 39.8773 -140.7175 107.5193 -807.9564 -616.1410 -629.9641 21.0749 -28.8879 19.9508 0 -992.972414 7.385E-9 3.94E-5 8.482788,-0.4198148,-8.0629732,-7.7378072,3.1415861,-8.4697126 C01 [X(C16H14O5)] 0.3754028 -0.4356316 0.4245335 @ -0.000032211 -0.000019611 0.000002180 0.000006489 0.000020431 0.000013896 -0.000015325 -0.000089739 -0.000048228 0.000021888 -0.000022550 -0.000015921 0.000103151 -0.000029633 0.000073161 -0.000101336 0.000010234 0.000098692 0.000008471 -0.000009238 -0.000068768 0.000069449 0.000008057 -0.000054333 0.000057483 0.000004704 -0.000010831 0.000017061 -0.000072926 -0.000084703 0.000021348 0.000168820 0.000087830 -0.000019168 0.000035515 0.000006676 0.000038704 0.000028827 0.000043328 0.000019779 -0.000071844 -0.000011587 -0.000015722 0.000002617 0.000009411 -0.000035494 -0.000014507 0.000001580 -0.000041025 0.000039458 -0.000012606 0.000018832 0.000031968 0.000018394 0.000020876 -0.000045620 0.000011026 -0.000099742 0.000049364 -0.000083219 -0.000037796 -0.000025787 0.000011678 0.000022848 0.000002388 -0.000006496 -0.000000375 -0.000000979 0.000021522 -0.000011100 0.000007838 -0.000002132 -0.000001350 0.000001997 -0.000002441 -0.000003194 -0.000002956 -0.000006828 -0.000001396 -0.000010250 0.000002974 0.000003884 0.000007807 -0.000000932 0.000012430 -0.000010529 0.000008073 -0.000005257 -0.000022423 0.000000488 -0.000003101 0.000003516 0.000008756 -0.000028178 0.000010257 0.000007401 0.000002750 -0.000001306 -0.000006120 0.000001530 0.000012282 -0.000009346 0.000004794 0.000003821 -0.000002575 272.16819999999984 AuxInfo=1/0/N:21,19,15,17,9,18,12,20,14,7,16,8,13,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.1,19.1,20.1/rA:35OO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s3s7;s8;s10;s11s13;s9s12;s4s13;s14;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s9;s12;s15;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000273385 EM64L-G09RevD.01 13-Mar-2018 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:21,19,15,17,9,18,12,20,14,7,16,8,13,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.1,19.1,20.1/rA:35OO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s3s7;s8;s10;s11s13;s9s12;s4s13;s14;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s9;s12;s15;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25707.inp" -scrdir="/scratch/" chk=000273385-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273385 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| 0.000298 0.000075 0.054058 0.009073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.070842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.4320028367 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:21,19,15,17,9,18,12,20,14,7,16,8,13,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.1,19.1,20.1/rA:35OO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s3s7;s8;s10;s11s13;s9s12;s4s13;s14;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s9;s12;s15;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.447206 0.000000 5.456557 5.442061 0.000000 4.934389 2.744065 6.103650 0.000000 2.338479 3.593961 5.731532 3.547676 0.000000 2.471821 2.429811 3.669222 4.366690 3.551878 0.000000 3.837796 3.568227 2.448972 5.216500 4.781132 1.555704 0.000000 1.501417 3.434525 3.970444 4.868482 2.782438 1.553042 2.544492 0.000000 4.283378 4.854322 2.854700 6.687272 5.692987 2.574459 1.544891 3.022053 0.000000 3.069741 1.262531 4.225552 2.896248 3.203076 1.532576 2.537838 2.564692 3.920992 0.000000 4.506385 4.178134 1.264592 4.988896 4.770217 2.543562 1.537049 3.089821 2.568196 2.963352 0.000000 2.418916 4.761717 4.061845 6.356042 4.073262 2.534443 2.898295 1.507870 2.537871 3.896000 3.562551 0.000000 3.994310 2.439657 3.709003 2.426029 3.354627 2.560298 2.964376 3.233845 4.448714 1.496084 2.563545 4.531272 0.000000 4.577497 3.686866 2.412936 3.721960 4.128744 2.904206 2.597279 3.416750 3.927505 2.535275 1.503734 4.365602 1.434604 0.000000 3.610897 5.281019 3.609204 7.053734 5.255325 2.874777 2.551788 2.516623 1.516128 4.366295 3.363013 1.357009 4.965278 4.547240 0.000000 4.836275 3.003227 4.865987 1.390385 3.536281 3.870121 4.390909 4.364935 5.874359 2.560829 3.849673 5.755305 1.428293 2.453411 6.323419 0.000000 5.754262 4.900692 2.813933 4.225957 4.902706 4.301348 3.876604 4.616027 5.054399 3.841400 2.494004 5.473800 2.481267 1.414604 5.638804 2.835678 0.000000 5.956127 4.410473 5.063722 2.442024 4.409149 4.998238 5.241796 5.347267 6.671456 3.854930 4.321940 6.625427 2.470458 2.819333 7.138655 1.418317 2.440901 0.000000 6.350331 5.188098 4.222074 3.727884 5.019754 5.171692 5.037276 5.452779 6.329668 4.352969 3.797463 6.507208 2.857665 2.443374 6.848708 2.455164 1.408491 1.408899 0.000000 1.405274 3.488638 6.101899 4.244087 1.252028 3.316755 4.732463 2.474954 5.447265 3.291831 5.100274 3.629702 3.940281 4.753167 4.868687 4.373129 5.749555 5.434715 6.040209 0.000000 2.394338 4.209781 7.566368 5.006106 2.467986 4.496994 6.002947 3.790946 6.637873 4.402094 6.532157 4.754181 5.212024 6.174010 5.990994 5.472731 7.178926 6.583264 7.354634 1.509769 0.000000 2.575851 2.508914 4.554107 4.940146 4.137447 1.104796 2.186101 2.156788 2.804999 2.138890 3.494036 2.828199 3.463680 3.946960 3.064721 4.681481 5.357901 5.915627 6.195051 3.592485 4.475073 0.000000 4.611162 3.513675 2.970471 5.282717 5.500370 2.159145 1.112281 3.487695 2.173809 2.718155 2.117944 3.918181 3.186505 2.958936 3.457068 4.531910 4.186190 5.407769 5.268066 5.445250 6.617195 2.481711 0.000000 2.107438 3.751164 3.709881 4.513560 2.302398 2.209733 2.943910 1.108797 3.605656 2.741483 2.909776 2.179426 2.882562 2.922525 3.161045 3.850496 3.904486 4.629265 4.654148 2.502869 3.987171 3.080463 3.918226 0.000000 4.745803 5.068243 3.798892 7.208126 6.388576 3.032943 2.187678 3.710431 1.108719 4.351510 3.462140 3.210726 5.104000 4.753829 2.153430 6.524120 5.941885 7.427089 7.180500 5.989066 7.023644 2.865595 2.357676 4.472323 0.000000 5.229320 5.708623 2.390677 7.292684 6.428436 3.488355 2.165790 3.861071 1.107087 4.685830 2.612549 3.290485 4.930180 4.108987 2.154675 6.324874 5.001332 6.927507 6.367934 6.324457 7.594392 3.859013 2.646862 4.224089 1.776840 0.000000 2.609914 5.544653 4.942586 7.009470 4.251027 3.506629 3.990836 2.219216 3.536116 4.761994 4.542183 1.096474 5.372930 5.247007 2.141125 6.483451 6.256464 7.314263 7.216854 3.713478 4.663148 3.715366 5.013516 2.695803 4.142402 4.195198 0.000000 4.454357 6.349441 4.269343 8.142450 6.175477 3.960592 3.544503 3.507543 2.235750 5.461721 4.269132 2.122797 6.040960 5.532895 1.097889 7.394262 6.531002 8.157441 7.783574 5.736874 6.771297 4.044594 4.365044 4.100687 2.620218 2.529550 2.462514 0.000000 6.396065 5.822398 2.442957 5.319128 5.717990 4.888841 4.173368 5.122363 5.102905 4.694085 2.650833 5.721554 3.457189 2.159326 5.707900 3.928911 1.093644 3.443829 2.192176 6.523918 7.997974 5.941323 4.513639 4.420633 6.032155 4.815895 6.481873 6.473953 0.000000 6.736494 5.102615 6.136868 2.681242 4.961677 5.976258 6.312885 6.280504 7.754350 4.737315 5.419821 7.604204 3.460959 3.917298 8.186787 2.179604 3.435329 1.097989 2.176130 6.040088 7.043037 6.844527 6.445496 5.541424 8.493995 8.025290 8.236951 9.208678 4.355056 0.000000 7.349879 6.265181 4.878006 4.608562 5.904781 6.232440 6.009406 6.441462 7.228355 5.447803 4.670439 7.423544 3.952479 3.438590 7.736749 3.443119 2.177197 2.169558 1.094860 6.988955 8.289747 7.269451 6.234468 5.581078 8.108635 7.155990 8.086703 8.617773 2.538601 2.497792 0.000000 5.710842 3.702350 6.830168 0.991386 4.041208 5.320203 6.142564 5.708139 7.613448 3.874200 5.785718 7.196430 3.258345 4.420389 7.943507 1.971386 4.668750 2.486100 3.886342 4.856692 5.506754 5.914453 6.221531 5.247697 8.171680 8.177757 7.789384 9.023071 5.749988 2.296523 4.591143 0.000000 2.844706 3.718981 7.845788 4.709098 3.011752 4.514057 6.067922 4.179761 6.813682 4.219181 6.716106 5.249504 5.179174 6.306978 6.364760 5.380963 7.379995 6.606191 7.505920 2.136998 1.105513 4.335141 6.511003 4.498597 7.074479 7.819949 5.328281 7.204439 8.269790 7.027962 8.481890 5.235040 0.000000 2.508377 4.899979 7.934581 6.022741 3.289900 4.832992 6.294974 3.997007 6.687257 5.044685 6.967958 4.639886 5.977025 6.821797 5.865326 6.404286 7.889017 7.527845 8.199879 2.165273 1.101073 4.656805 6.956676 4.367941 6.995809 7.669767 4.366520 6.509328 8.629317 8.052099 9.145523 6.573865 1.784069 0.000000 3.308985 4.938328 8.206971 5.188010 2.661108 5.378755 6.850104 4.596088 7.547153 5.125168 7.204171 5.582534 5.714054 6.686058 6.871195 5.739128 7.536074 6.708258 7.542127 2.149148 1.100233 5.476219 7.488199 4.572537 8.010162 8.451943 5.408173 7.639971 8.376102 7.024013 8.394592 5.503758 1.790704 1.811276 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:21,19,15,17,9,18,12,20,14,7,16,8,13,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.1,19.1,20.1/rA:35OO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s3s7;s8;s10;s11s13;s9s12;s4s13;s14;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s9;s12;s15;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821803 0.3474751 0.2200679 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= 10852 LenP2D= 35567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.41D-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= 234 234 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.562542747883 -992.675019411088 -0.112476663205 -992.775910265269 -0.100890854181 -992.148794535584 0.627115729685 -992.928439453140 -0.779644917556 -992.969972075078 -0.041532621939 -992.972072502547 -0.002100427469 -992.972139906663 -0.000067404116 -992.972157962355 -0.000018055692 -992.972164399810 -0.000006437455 -992.972376692356 -0.000212292547 -992.972376963506 -0.000000271150 -992.972376989854 -0.000000026348 -992.972377381862 -0.000000392008 -992.972377420261 -0.000000038399 -992.972377420913 -0.000000000652 -992.972377421178 -0.000000000265 -992.972377421207 -0.000000000030 -992.972377421204 0.000000000003 -992.972377421 19 9.883273157761e+02 -5.737411704808e+03 2.047680008774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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. 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295726. 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. Solving linear equations simultaneously, MaxMat= 0. 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= 4.44D+02 1.20D+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= 1.72D+02 3.35D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.93D-01 5.86D-02. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.27D-04 1.47D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 6.35D-08 1.94D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 7.90D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.15D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.391 20.977 211.392 -22.861 13.910 129.643 377.140 54.817 436.317 -75.715 67.387 269.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3517.300S 2018-03-13T10:40:44.000+01:00 -18.80843 -18.80464 -18.76646 -18.76189 -18.75465 -10.03122 -10.00064 -9.99546 -9.99262 -9.97153 -9.93999 -9.93913 -9.93474 -9.93442 -9.93301 -9.92538 -9.92172 -9.91338 -9.90982 -9.90835 -9.90564 -1.00643 -0.99266 -0.96221 -0.94983 -0.93081 -0.80677 -0.78429 -0.73011 -0.70900 -0.69978 -0.69417 -0.67270 -0.62279 -0.60353 -0.58309 -0.57708 -0.54089 -0.51748 -0.50784 -0.49304 -0.46498 -0.45698 -0.44511 -0.44274 -0.43750 -0.42982 -0.41683 -0.40478 -0.40032 -0.39310 -0.39211 -0.38419 -0.37465 -0.37131 -0.35931 -0.35889 -0.35654 -0.34338 -0.34257 -0.33641 -0.33296 -0.32660 -0.31655 -0.30697 -0.30435 -0.30342 -0.29365 -0.25923 -0.25276 -0.23580 -0.22160 -0.21826 -0.21461 -0.19718 -0.11755 -0.08470 -0.04607 -0.03202 -0.02216 -0.01768 0.02176 0.05343 0.07934 0.09458 0.09655 0.10779 0.10961 0.11443 0.11863 0.12188 0.13280 0.13610 0.13882 0.14053 0.14818 0.15303 0.16028 0.16391 0.16916 0.17800 0.18031 0.18546 0.19301 0.20338 0.20921 0.21822 0.22125 0.23148 0.23639 0.24422 0.24829 0.25177 0.26502 0.26960 0.27083 0.27491 0.28949 0.29177 0.30078 0.30709 0.32015 0.32297 0.32701 0.33585 0.34136 0.34973 0.35021 0.35994 0.36136 0.36891 0.37409 0.38259 0.38381 0.38654 0.39814 0.39933 0.41306 0.42040 0.42763 0.43569 0.43929 0.45093 0.45808 0.46739 0.46925 0.47432 0.48968 0.50156 0.50815 0.51490 0.52158 0.53981 0.54289 0.54770 0.56692 0.58523 0.59375 0.59827 0.61454 0.62109 0.62911 0.64495 0.66191 0.68025 0.70412 0.70499 0.72245 0.74028 0.75553 0.76023 0.77577 0.79217 0.79824 0.83177 0.83605 0.85698 0.86985 0.88105 0.88419 0.89213 0.89690 0.91423 0.93568 0.95133 0.95670 0.96282 0.97396 0.99132 1.01428 1.03718 1.05851 1.07152 1.08192 1.08973 1.10399 1.12844 1.13728 1.15307 1.15849 1.16041 1.16572 1.18392 1.20693 1.24653 1.26422 1.27921 1.30368 1.35416 1.37278 1.43115 1.52402 1.64724 1.68475 1.72698 1.74723 1.79911 22.27943 22.38288 22.43851 22.50449 22.55911 22.58293 22.58573 22.59978 22.61157 22.62797 22.66155 22.66194 22.68618 22.71083 22.72146 22.77023 41.50595 41.52104 41.52636 41.54767 41.58881 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 -0.270750 -0.160484 -0.199571 -0.380232 -0.251708 -0.307763 -0.235808 -0.075664 -0.487024 0.030201 -0.000351 -0.244527 0.143126 0.231373 -0.165583 0.196818 -0.407182 -0.416171 -0.195656 0.320012 -0.763879 0.294832 0.269923 0.273780 0.229632 0.260263 0.234416 0.209862 0.287696 0.227026 0.238977 0.360638 0.265884 0.247171 0.240722 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 -0.270750 -0.160484 -0.199571 -0.019593 -0.251708 -0.012931 0.034115 0.198117 0.002872 0.030201 -0.000351 -0.010112 0.143126 0.231373 0.044279 0.196818 -0.119486 -0.189144 0.043321 0.320012 -0.010103 0.00000 5.65148347e-01 2.88987862e-01 -3.28017688e-01 2.08390623e+02 2.09773499e+01 2.11391650e+02 -2.28611661e+01 1.39102542e+01 1.29643462e+02 -12.6018 -9.5046 -5.0992 -0.0008 -0.0007 -0.0005 36.7386 39.7629 50.8513 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 36.6747 39.7383 50.8472 57.3061 74.4365 90.6917 93.0708 127.0210 163.8303 187.4029 214.3516 246.6263 251.9621 275.7291 324.9025 328.6929 345.6071 379.0638 386.6648 402.4858 433.9573 442.8236 471.6875 479.4571 500.9364 529.2586 560.3641 570.1106 590.0798 602.9457 625.7519 652.4911 670.2899 695.4215 741.1868 763.2475 775.7058 813.2465 825.3425 860.2015 879.2413 906.1965 909.1919 923.8914 948.4796 970.8547 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