Gaussian 09 GINC-KIMIK2065 CBGUSER 000183951 EM64L-G09RevD.01 14-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 236.13609999999989 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,10,12,13,8,6,7,9,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.1/rA:32OOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s4s6;s2s3s7;s2s8;s3;s4s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17049.inp" -scrdir="/scratch/" chk=000183951.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183951 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 16 16 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 6 7 9 10 9 11 8 12 12 7 8 19 9 20 10 21 22 23 24 13 25 26 27 14 15 16 28 17 29 18 30 18 31 32 1.4632 1.4606 1.4201 1.4411 1.4336 1.4481 1.4583 1.3771 1.2027 1.5063 1.5194 1.0943 1.5252 1.0953 1.5382 1.1178 1.1112 1.1061 1.1049 1.5064 1.1095 1.1038 1.0922 1.4027 1.4014 1.3966 1.0909 1.3983 1.0884 1.3992 1.0887 1.3983 1.0888 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 1 1 7 7 8 1 1 6 6 9 4 4 4 6 6 10 2 2 2 3 3 7 2 2 2 8 8 23 3 3 3 13 13 25 4 4 5 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 12 8 19 8 19 19 9 20 9 20 20 6 10 21 10 21 21 3 7 22 7 22 22 8 23 24 23 24 24 13 25 26 25 26 26 5 27 27 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 116.6817 116.2126 118.9773 114.6054 114.7653 117.9876 121.5538 115.8557 115.0996 114.9228 118.8377 121.5333 114.8958 104.8016 106.3607 110.1894 111.3363 111.4453 112.3125 110.3286 115.3759 102.5362 102.5685 111.2744 114.9898 108.4386 110.0308 102.5008 112.3018 112.7547 110.341 109.4437 102.3226 110.5853 111.204 112.7801 110.017 122.6414 106.2707 131.0876 119.7846 120.2871 119.9216 120.0026 119.2929 120.7029 119.8417 120.3695 119.7884 120.088 119.915 119.9966 120.2221 119.8008 119.977 119.9227 120.0364 120.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 11 11 11 9 9 9 12 12 12 8 8 27 8 8 19 19 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 20 20 20 4 4 4 6 6 6 21 21 21 3 3 25 25 26 26 11 11 15 15 11 11 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 10 10 10 9 9 9 11 11 11 8 8 8 12 12 12 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 7 22 8 23 24 2 7 22 13 25 26 6 10 21 5 27 4 9 20 9 20 4 10 21 4 10 21 4 10 21 2 3 22 2 3 22 2 3 22 2 23 24 2 23 24 2 23 24 14 15 14 15 14 15 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 77.8201 -37.8105 -163.5752 64.6012 -58.5828 -175.9571 47.8163 171.2408 -65.3035 -103.431 138.5525 21.4031 133.9355 -108.0442 13.9298 0.6273 -179.5641 179.7563 -0.2683 -154.6473 154.6764 0.2974 -153.0387 92.3786 -33.8742 140.5354 25.9527 -100.3001 -15.8225 -130.4052 103.3421 -62.7822 177.2382 56.304 4.2716 -115.708 123.3578 160.2977 40.3181 -80.6161 -169.571 -47.7678 77.6446 -55.9604 65.8429 -168.7448 69.8133 -168.3834 -42.9711 -38.4392 142.5016 73.8766 -105.1827 -161.9888 18.952 -178.9892 1.4714 0.0735 -179.4658 178.7246 -1.5137 -0.3334 179.4283 0.2166 179.9897 179.7494 -0.4775 0.3046 -179.7895 -179.4585 0.4474 -0.2461 179.6994 179.9809 -0.0735 -0.0151 -179.9607 -179.9209 0.1336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8449 LenP2D= 27890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.85D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00265 0.00380 0.00684 0.01023 0.01510 0.01532 0.01997 0.02031 0.02069 0.02106 0.02109 0.02120 0.02122 0.02135 0.02180 0.02324 0.02356 0.03490 0.03701 0.04217 0.04602 0.05244 0.05348 0.06141 0.06981 0.07108 0.07381 0.07924 0.09203 0.10250 0.11256 0.11788 0.12420 0.13001 0.13578 0.14044 0.14377 0.15653 0.15944 0.15997 0.16000 0.16019 0.16159 0.16415 0.17286 0.19428 0.20078 0.21873 0.22041 0.22551 0.23149 0.23600 0.24654 0.25673 0.26245 0.26882 0.28176 0.28580 0.29512 0.30821 0.31414 0.31857 0.32334 0.32756 0.32990 0.33128 0.33427 0.33992 0.34251 0.34389 0.34704 0.34762 0.34863 0.34974 0.35019 0.35072 0.36303 0.37432 0.39340 0.41648 0.41770 0.42348 0.44672 0.45790 0.45835 0.46103 0.47474 0.52548 1.00779 RFO step: Lambda=-4.41803274D-09. 1 2 3 0.00170590 0.00000136 0.00000000 0.00000080 0.00000002 0.00000002 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 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 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 2.85493 2.85393 2.76539 2.79147 2.74472 2.83167 2.83628 2.62813 2.35270 2.82988 2.87984 2.07197 2.87880 2.06969 2.91441 2.08755 2.09371 2.09145 2.07803 2.86396 2.08695 2.09184 2.08987 2.67967 2.68065 2.67034 2.07327 2.66856 2.07218 2.67243 2.07069 2.67457 2.07069 2.07084 1.97260 2.00133 2.03334 2.01077 2.00077 2.09256 2.08688 2.01136 2.00959 2.00773 2.08694 2.09704 2.00514 1.84154 1.90800 1.89856 1.94554 1.93453 1.93282 1.97211 1.96856 1.79892 1.82700 1.94889 1.95281 1.90149 1.92631 1.84005 1.92355 1.94523 1.92556 1.95342 1.82497 1.90059 1.93254 1.93874 1.90990 2.19466 1.88758 2.20095 2.09402 2.11246 2.07670 2.10586 2.08520 2.09213 2.10304 2.07979 2.10031 2.09392 2.09415 2.09510 2.09683 2.09219 2.09416 2.09000 2.09632 2.09686 1.20953 -0.85838 -2.96746 1.20868 -0.90558 -2.98486 1.15204 -2.98258 -0.86645 -1.91223 2.27805 0.23803 2.74946 -1.43949 0.67304 0.01845 -3.12033 -3.13829 -0.00134 -2.66768 2.67067 0.00433 -2.69015 1.52371 -0.63780 2.39230 0.32297 -1.83854 -0.29911 -2.36844 1.75324 -0.95187 -3.10272 1.06692 0.24751 -1.90334 2.26630 2.93778 0.78693 -1.32661 -2.91602 -0.80008 1.34401 -0.88690 1.22905 -2.91006 1.27558 -2.89166 -0.74758 -1.57243 1.57300 0.45629 -2.68146 2.58220 -0.55555 3.13968 0.00046 -0.00568 3.13829 3.13906 -0.01253 0.00128 3.13287 0.00657 -3.14126 -3.13741 -0.00205 0.00222 -3.13576 -3.12925 0.01594 -0.00299 3.13546 -3.13835 0.00011 -0.00137 -3.13982 3.13662 -0.00184 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00005 0.00008 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00002 -0.00004 -0.00006 -0.00005 0.00029 0.00027 0.00028 -0.00111 -0.00111 -0.00115 0.00019 0.00020 0.00021 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00010 -0.00009 -0.00012 -0.00009 -0.00008 -0.00011 -0.00012 -0.00011 -0.00014 0.00007 0.00010 0.00006 0.00007 0.00010 0.00006 0.00009 0.00012 0.00008 0.00010 0.00010 0.00009 0.00010 0.00010 0.00008 0.00012 0.00012 0.00010 -0.00170 -0.00165 -0.00164 -0.00160 -0.00163 -0.00158 0.00004 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 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-0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00007 -0.00003 -0.00007 -0.00010 -0.00009 0.00026 0.00026 0.00024 -0.00122 -0.00122 -0.00129 0.00010 0.00012 0.00014 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00017 -0.00015 -0.00022 -0.00016 -0.00014 -0.00021 -0.00019 -0.00017 -0.00024 0.00013 0.00014 0.00012 0.00012 0.00013 0.00011 0.00014 0.00014 0.00012 0.00018 0.00018 0.00018 0.00016 0.00017 0.00017 0.00020 0.00021 0.00021 -0.00172 -0.00165 -0.00163 -0.00156 -0.00164 -0.00157 0.00008 0.00001 0.00001 -0.00006 -0.00001 0.00004 0.00006 0.00011 -0.00005 0.00000 0.00002 0.00007 -0.00009 0.00001 -0.00014 -0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00005 0.00005 -0.00005 -0.00005 2.85493 2.85393 2.76537 2.79148 2.74472 2.83172 2.83631 2.62813 2.35270 2.82988 2.87984 2.07197 2.87880 2.06969 2.91440 2.08755 2.09370 2.09145 2.07803 2.86394 2.08696 2.09182 2.08987 2.67966 2.68068 2.67035 2.07327 2.66855 2.07219 2.67242 2.07069 2.67458 2.07069 2.07084 1.97259 2.00135 2.03332 2.01074 2.00078 2.09256 2.08688 2.01137 2.00957 2.00774 2.08695 2.09702 2.00516 1.84153 1.90797 1.89854 1.94558 1.93452 1.93286 1.97209 1.96856 1.79893 1.82702 1.94891 1.95277 1.90155 1.92628 1.84003 1.92356 1.94519 1.92558 1.95337 1.82508 1.90056 1.93251 1.93873 1.90992 2.19465 1.88758 2.20096 2.09402 2.11246 2.07670 2.10586 2.08521 2.09212 2.10303 2.07976 2.10035 2.09392 2.09415 2.09510 2.09684 2.09219 2.09415 2.09000 2.09632 2.09686 1.20947 -0.85845 -2.96748 1.20861 -0.90568 -2.98495 1.15230 -2.98232 -0.86621 -1.91345 2.27682 0.23675 2.74957 -1.43937 0.67318 0.01845 -3.12033 -3.13829 -0.00135 -2.66771 2.67069 0.00433 -2.69032 1.52356 -0.63802 2.39214 0.32283 -1.83875 -0.29930 -2.36860 1.75300 -0.95173 -3.10258 1.06704 0.24763 -1.90321 2.26641 2.93792 0.78707 -1.32649 -2.91585 -0.79989 1.34419 -0.88673 1.22922 -2.90989 1.27578 -2.89145 -0.74737 -1.57415 1.57135 0.45466 -2.68302 2.58057 -0.55711 3.13976 0.00047 -0.00567 3.13823 3.13905 -0.01249 0.00134 3.13298 0.00652 -3.14126 -3.13739 -0.00198 0.00213 -3.13576 -3.12939 0.01590 -0.00297 3.13549 -3.13838 0.00008 -0.00132 -3.13978 3.13657 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.007704 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.043151e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 6 7 9 10 9 11 8 12 12 7 8 19 9 20 10 21 22 23 24 13 25 26 27 14 15 16 28 17 29 18 30 18 31 32 1.5108 1.5102 1.4634 1.4772 1.4524 1.4985 1.5009 1.3907 1.245 1.4975 1.5239 1.0964 1.5234 1.0952 1.5422 1.1047 1.1079 1.1067 1.0996 1.5155 1.1044 1.107 1.1059 1.418 1.4185 1.4131 1.0971 1.4121 1.0966 1.4142 1.0958 1.4153 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 1 1 7 7 8 1 1 6 6 9 4 4 4 6 6 10 2 2 2 3 3 7 2 2 2 8 8 23 3 3 3 13 13 25 4 4 5 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 12 8 19 8 19 19 9 20 9 20 20 6 10 21 10 21 21 3 7 22 7 22 22 8 23 24 23 24 24 13 25 26 25 26 26 5 27 27 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 113.0218 114.668 116.5017 115.2088 114.6356 119.8951 119.5694 115.2427 115.1413 115.0347 119.5729 120.1513 114.8863 105.5127 109.3204 108.7797 111.4715 110.8405 110.7425 112.9934 112.7904 103.0706 104.6795 111.663 111.8877 108.9473 110.3693 105.4269 110.2115 111.4533 110.3267 111.9229 104.563 108.8958 110.7263 111.0815 109.4293 125.7445 108.1502 126.1051 119.9785 121.0348 118.9863 120.6567 119.4729 119.8702 120.4953 119.1632 120.339 119.9727 119.986 120.0403 120.1395 119.8736 119.9865 119.7484 120.1101 120.1412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 11 11 11 9 9 9 12 12 12 8 8 27 8 8 19 19 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 20 20 20 4 4 4 6 6 6 21 21 21 3 3 25 25 26 26 11 11 15 15 11 11 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 10 10 10 9 9 9 11 11 11 8 8 8 12 12 12 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 7 22 8 23 24 2 7 22 13 25 26 6 10 21 5 27 4 9 20 9 20 4 10 21 4 10 21 4 10 21 2 3 22 2 3 22 2 3 22 2 23 24 2 23 24 2 23 24 14 15 14 15 14 15 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 69.3008 -49.1816 -170.0228 69.2523 -51.886 -171.0197 66.007 -170.8895 -49.644 -109.5628 130.5225 13.6384 157.5326 -82.4768 38.5621 1.0574 -178.7816 -179.8106 -0.0766 -152.8468 153.0181 0.2479 -154.134 87.302 -36.5434 137.0687 18.5048 -105.3407 -17.1376 -135.7016 100.453 -54.5379 -177.7726 61.1303 14.1812 -109.0535 129.8494 168.3226 45.0879 -76.0093 -167.0758 -45.8411 77.0058 -50.8155 70.4192 -166.7339 73.0854 -165.6799 -42.833 -90.0937 90.1264 26.1435 -153.6364 147.9494 -31.8305 179.8904 0.0263 -0.3252 179.8107 179.8551 -0.7177 0.0731 179.5002 0.3763 -179.9809 -179.7601 -0.1173 0.1274 -179.6661 -179.293 0.9135 -0.1716 179.6487 -179.8142 0.0061 -0.0784 -179.8987 179.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13609999999989 AuxInfo=1/0/N:18,16,17,14,15,11,10,12,13,8,6,7,9,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.1/rA:32OOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s4s6;s2s3s7;s2s8;s3;s4s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069906 0.000000 3.666016 2.342297 0.000000 3.654794 3.656885 4.789890 0.000000 4.761405 4.724392 6.515925 2.264821 0.000000 1.463233 2.862206 3.445736 2.359538 3.960512 0.000000 1.460552 2.489874 2.309328 3.661510 5.274481 1.506276 0.000000 2.510166 2.417664 3.851553 1.458334 2.744948 1.519387 2.593340 0.000000 2.519801 1.420112 1.433571 4.190363 5.605602 2.609856 1.525214 2.954963 0.000000 3.347827 1.441085 3.052070 2.399301 3.644896 2.524952 2.855921 1.538225 2.435435 0.000000 4.927519 2.779392 1.448148 5.646419 7.207550 4.690377 3.675840 4.751602 2.446678 3.565875 0.000000 4.619785 4.625788 6.069364 1.377076 1.202684 3.518982 4.894779 2.443136 5.361083 3.358341 6.825833 0.000000 5.639951 3.189093 2.412189 5.351402 6.929591 5.030635 4.396490 4.781744 3.345369 3.411675 1.506383 6.442103 0.000000 5.793984 3.847593 2.820100 5.009379 6.855935 4.913134 4.484338 4.777913 3.867375 3.631302 2.517139 6.149505 1.402701 0.000000 6.576129 3.738179 3.635316 5.947146 7.188720 5.977401 5.486126 5.419913 4.289177 3.906893 2.522405 6.834006 1.401417 2.427478 0.000000 6.835196 4.817109 4.176224 5.318547 7.046755 5.776306 5.622667 5.411736 5.087155 4.282699 3.801694 6.273100 2.424314 1.396617 2.800117 0.000000 7.511586 4.733659 4.764660 6.211780 7.374896 6.706315 6.450902 5.988865 5.416479 4.521949 3.805198 6.948256 2.422655 2.796897 1.398259 2.421783 0.000000 7.628146 5.199590 4.983528 5.921624 7.306971 6.619622 6.511488 5.986741 5.753170 4.690443 4.305714 6.679777 2.799485 2.422314 2.424627 1.399190 1.398334 0.000000 2.163335 3.908648 4.199199 2.428788 4.149062 1.094291 2.278477 2.226251 3.581731 3.374364 5.501232 3.516446 5.739253 5.381575 6.751112 6.132161 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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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13265 0.85898 0.97343 0.95545 1.00162 1.12985 1.21421 0.27589 0.32894 0.39539 1.13231 0.85940 0.94426 0.87654 1.32938 0.96398 1.15584 0.48767 0.11816 0.34848 1.13230 0.85943 0.93800 0.89784 0.94842 1.31102 1.18767 0.13428 0.47309 0.38651 1.13236 0.85934 0.95062 0.87465 1.20884 1.07194 1.16070 0.40131 0.22877 0.35816 1.13249 0.85921 0.97854 0.83242 1.06643 1.21284 1.12333 0.32557 0.40467 0.25541 1.17438 0.81401 0.76545 0.54427 0.84664 0.83613 0.89944 0.10142 -0.00879 0.16075 1.17436 0.81401 0.76411 0.55179 0.74756 0.94001 0.89951 0.01609 0.14848 0.08344 1.17441 0.81400 0.75095 0.56863 0.95444 0.81222 0.80103 0.13260 0.04210 0.01697 1.17453 0.81398 0.77079 0.49462 0.78125 0.78426 0.93908 0.03097 0.08831 0.17687 1.17437 0.81406 0.74765 0.62834 0.90829 0.83092 0.86723 0.08864 0.12436 0.17080 1.17435 0.81410 0.74323 0.67610 0.78952 0.93137 0.89493 0.07820 0.15806 0.17867 1.17459 0.81411 0.81995 0.33398 0.75977 0.80430 0.93454 0.12088 0.11721 0.11552 1.17438 0.81396 0.76246 0.35391 0.79956 0.87823 0.92443 0.14863 -0.09370 -0.22998 1.17435 0.81403 0.75214 0.53689 0.79774 0.90745 0.92680 0.21301 0.15330 0.09516 1.17436 0.81403 0.75184 0.54603 0.79865 0.88859 0.94268 0.20917 0.10884 0.21336 1.17439 0.81412 0.75557 0.51039 0.78713 0.88933 0.94502 0.18420 0.01459 0.15298 1.17439 0.81413 0.75676 0.50754 0.79082 0.90011 0.92967 0.21431 0.12321 0.00799 1.17439 0.81415 0.75564 0.52062 0.79484 0.90495 0.92128 0.21901 0.14401 -0.00500 0.51248 0.22504 0.51178 0.23035 0.49870 0.21126 0.51424 0.24497 0.50997 0.23753 0.51341 0.24635 0.51241 0.25442 0.51473 0.26700 0.51167 0.27529 0.51545 0.21637 0.51943 0.24050 0.51936 0.24852 0.51929 0.24993 0.51934 0.24767 2.8082 -0.2807 1.6311 3.2597 -116.6383 -102.5510 -95.9086 -3.6501 -9.5350 -4.4065 -11.6057 2.4816 9.1240 -3.6501 -9.5350 -4.4065 23.1428 13.5070 20.6305 31.6788 -2.4132 24.6709 -3.7675 -1.1353 14.5910 5.3747 -4323.0964 -1662.1460 -664.6540 -47.7845 132.6864 -12.3348 120.4328 178.7349 140.1865 -1002.3709 -687.8998 -330.1513 23.9277 15.7637 33.2859 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 0 236.13609999999989 AuxInfo=1/0/N:18,16,17,14,15,11,10,12,13,8,6,7,9,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.1/rA:32OOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s4s6;s2s3s7;s2s8;s3;s4s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002038 0.000000 3.754820 2.431380 0.000000 3.757167 3.762735 4.728187 0.000000 5.147547 4.522316 6.256719 2.346730 0.000000 1.510765 2.848564 3.432913 2.408020 4.225015 0.000000 1.510234 2.487832 2.356214 3.696562 5.420921 1.497509 0.000000 2.562426 2.457642 3.829140 1.500892 2.807637 1.523945 2.615306 0.000000 2.560553 1.463381 1.452443 4.246448 5.570126 2.610564 1.523394 3.008909 0.000000 3.347673 1.477184 3.025720 2.482505 3.299516 2.534066 2.871890 1.542237 2.452417 0.000000 5.022324 3.032632 1.498454 5.873786 7.082075 4.817152 3.749593 4.958350 2.484281 3.812700 0.000000 4.856319 4.547153 5.855885 1.390744 1.244997 3.671411 4.963926 2.459615 5.333358 3.181013 6.837132 0.000000 5.943497 3.502620 2.497598 5.871401 6.841952 5.432829 4.694287 5.212496 3.477503 3.841996 1.515541 6.628546 0.000000 6.948140 4.753511 3.345871 6.509503 7.632991 6.265009 5.579653 6.113355 4.583504 4.840687 2.540733 7.267745 1.418021 0.000000 6.185875 3.338040 3.360470 5.731784 6.208538 5.662278 5.174650 5.072519 3.880368 3.548713 2.554577 6.222683 1.418538 2.443891 0.000000 7.995542 5.631297 4.592666 6.969178 7.838149 7.165587 6.690881 6.784176 5.722259 5.466592 3.844272 7.513469 2.459882 1.413084 2.826090 0.000000 7.343208 4.499547 4.603107 6.251403 6.460567 6.646437 6.357687 5.864846 5.175487 4.364314 3.851393 6.510390 2.457539 2.822429 1.412143 2.447319 0.000000 8.173382 5.528552 5.111218 6.852598 7.293624 7.338630 7.032777 6.676290 5.972479 5.264727 4.358142 7.159815 2.842651 2.448155 2.450378 1.414191 1.415324 0.000000 2.205803 3.910936 4.160708 2.461723 4.538349 1.096439 2.250604 2.224796 3.564166 3.407951 5.616246 3.755530 6.191423 6.855446 6.511750 7.714835 7.413253 7.971936 0.000000 2.209126 3.455570 2.554148 4.432804 6.364314 2.256035 1.095235 3.570618 2.219126 3.839654 3.962604 5.777317 5.035474 5.737125 5.762235 6.934094 6.955854 7.474698 2.588709 0.000000 2.687467 2.828877 4.647350 2.130853 2.527156 2.177289 3.248671 1.104685 3.588813 2.192169 5.679955 2.596781 5.974864 6.992729 5.665804 7.640644 6.449063 7.400090 2.847270 4.259674 0.000000 2.866207 2.025428 2.127254 5.218849 6.357128 3.409909 2.192413 3.866923 1.107942 3.339890 2.698698 6.249937 3.924638 5.118799 4.309724 6.324769 5.688160 6.566453 4.370042 2.701351 4.226744 0.000000 3.927306 2.131915 2.668741 2.626264 3.827194 2.874909 3.071370 2.186958 2.663314 1.106748 3.446546 3.435981 3.256032 4.017524 3.180385 4.599921 3.891470 4.548200 3.551929 3.821954 3.096503 3.688535 0.000000 4.203654 2.062886 3.914783 2.891391 2.854095 3.485025 3.918920 2.197331 3.353051 1.099648 4.415467 3.098750 4.180514 5.202608 3.503910 5.608377 4.081791 5.125343 4.322227 4.918547 2.453434 4.085023 1.810980 0.000000 5.634271 4.039033 2.072967 6.704872 8.083329 5.492629 4.285989 5.842714 3.223894 4.813855 1.104367 7.750888 2.168216 2.671264 3.428062 4.066246 4.597319 4.854259 6.186012 4.224444 6.610089 3.300120 4.364133 5.483689 0.000000 4.986425 2.853720 2.131913 6.237398 7.199066 5.053735 3.946826 5.125867 2.493847 3.962895 1.106952 7.125949 2.174645 3.406227 2.721620 4.591571 4.105977 4.871889 5.976128 4.296094 5.660567 2.303915 3.891928 4.438321 1.805067 0.000000 5.692694 5.517715 6.562782 2.028654 2.096600 4.401753 5.723600 3.393352 6.194791 4.101954 7.568419 1.105912 7.268653 7.734880 6.924166 7.868498 7.076260 7.554108 4.251905 6.418545 3.635921 7.168646 4.137035 4.059106 8.423820 7.967129 0.000000 7.099515 5.274500 3.408566 6.926975 8.307516 6.454446 5.642670 6.546273 4.803478 5.427092 2.738552 7.823541 2.178385 1.097125 3.437976 2.178240 3.919551 3.441576 6.944924 5.587396 7.487553 5.302567 4.565542 5.952136 2.447927 3.722558 8.243533 0.000000 5.698912 2.720452 3.423772 5.560924 5.818702 5.361510 4.897096 4.695008 3.523995 3.179369 2.755460 6.001345 2.175010 3.435227 1.096553 3.922589 2.181951 3.445994 6.316853 5.621661 5.108088 3.807114 3.170654 3.012780 3.763575 2.526481 6.832431 4.340301 0.000000 8.841494 6.632000 5.401659 7.679934 8.639584 7.945017 7.485539 7.629116 6.624949 6.394868 4.718058 8.225273 3.450633 2.178358 3.921845 1.095760 3.441398 2.179937 8.393910 7.624604 8.536990 7.252090 5.454157 6.572791 4.760632 5.537562 8.465425 2.507143 5.018341 0.000000 7.773198 4.860922 5.418705 6.492034 6.298331 7.100003 6.952142 6.129155 5.772426 4.653873 4.729189 6.533518 3.448213 3.918173 2.176302 3.440851 1.095760 2.180379 7.898204 7.661338 6.563285 6.246806 4.367484 4.115137 5.553824 4.813344 7.117120 5.015291 2.511863 4.347880 0.000000 9.125422 6.476232 6.173680 7.490958 7.745927 8.220494 8.022690 7.457768 7.005984 6.086195 5.453976 7.644073 3.938490 3.441830 3.443512 2.180754 2.182109 1.095842 8.810059 8.483378 8.151449 7.623795 5.376283 5.829806 5.928739 5.947614 7.940142 4.347377 4.352280 2.512482 2.513240 0.000000 0.5894115 0.2640266 0.2043230 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8339 LenP2D= 27311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.09D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -878.472042172202 -878.444291767265 0.027750404937 -878.624526355304 -0.180234588039 -878.639735657756 -0.015209302452 -878.712730579024 -0.072994921268 -878.714886988689 -0.002156409665 -878.715047342814 -0.000160354125 -878.715131654529 -0.000084311715 -878.715220431503 -0.000088776974 -878.715219814858 0.000000616645 -878.715220891824 -0.000001076965 -878.715220922723 -0.000000030899 -878.715220984588 -0.000000061865 -878.715220989803 -0.000000005215 -878.715220989880 -0.000000000077 -878.715220989911 -0.000000000031 -878.715220990 16 8.756470803143e+02 -4.744363690982e+03 1.645547697253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10482567e+00 -1.10451739e-01 6.41740776e-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 8 8 8 8 8 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 -0.031154547 0.013337752 -0.017859312 -0.007495060 -0.004239264 -0.023992573 -0.002049878 0.016392605 0.017335961 0.010568944 0.001217680 0.022310129 -0.041198532 -0.027991111 -0.047093558 0.007557602 -0.004347181 0.001884593 0.010182560 0.004083566 0.000030318 -0.001100418 -0.002604720 -0.002859881 0.001830905 0.009004738 0.002473463 -0.000487157 -0.009112852 -0.002906991 0.007984787 0.009209356 -0.000559020 0.029745302 0.019165627 0.032894530 0.000293410 0.005884049 -0.010990885 -0.002239776 0.006580040 0.005641751 0.000361875 0.000610234 -0.004336849 0.000502122 -0.000856610 0.009883390 0.004455471 -0.007887440 -0.006555877 0.004599443 -0.009077103 0.003836864 0.002654937 -0.000171635 0.002054570 0.002183703 -0.001610569 0.001098183 0.007140389 0.002772996 0.003677400 -0.003196980 0.003016506 0.004082918 -0.003763686 -0.002252909 0.003386529 -0.001799778 -0.001832737 0.006835384 0.003137197 -0.003292938 -0.004737816 0.002684169 -0.001554607 -0.001891819 -0.003219284 -0.008855330 0.006150064 -0.001226893 0.001943559 0.001439834 -0.000835095 0.001326226 -0.005285809 0.000188649 -0.000655430 0.004907235 0.001663823 -0.003742419 -0.002777804 0.002031797 -0.004460078 0.001925078 0.047093558 0.011174823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.732313332075 -878.732411761138 -0.000098429063 -878.732411703028 0.000000058110 -878.732528660699 -0.000116957671 -878.732528263840 0.000000396859 -878.732529096543 -0.000000832703 -878.732529102827 -0.000000006283 -878.732529146526 -0.000000043699 -878.732529148116 -0.000000001591 -878.732529148234 -0.000000000118 -878.732529148239 -0.000000000005 -878.732529148 11 8.746936769068e+02 -4.675412451297e+03 1.611715283392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829380 -18.787911 -18.785444 -18.784632 -18.781685 -10.042127 -10.013162 -9.982719 -9.974479 -9.970832 -9.957711 -9.956793 -9.920559 -9.913892 -9.913351 -9.912966 -9.912532 -9.910281 -1.027598 -0.992003 -0.968918 -0.953878 -0.924106 -0.783995 -0.733278 -0.712712 -0.680647 -0.676450 -0.628283 -0.613281 -0.596036 -0.559437 -0.553041 -0.534392 -0.508734 -0.486036 -0.483690 -0.476583 -0.462844 -0.447088 -0.431662 -0.419708 -0.417067 -0.414373 -0.409882 -0.394472 -0.383118 -0.377925 -0.375342 -0.363909 -0.355767 -0.347516 -0.332209 -0.329521 -0.315230 -0.312164 -0.303018 -0.289767 -0.285524 -0.266332 -0.250451 -0.244920 -0.232851 -0.232059 -0.229925 -0.225883 -0.069762 -0.054027 -0.044437 0.001218 0.010266 0.031919 0.064501 0.079151 0.087385 0.091531 0.092916 0.106012 0.111703 0.117501 0.121107 0.125774 0.129258 0.131572 0.134841 0.141497 0.146854 0.154215 0.160895 0.167623 0.174513 0.181659 0.193333 0.203163 0.208848 0.216205 0.222711 0.231295 0.247766 0.258628 0.260326 0.272670 0.277596 0.280476 0.289304 0.299844 0.301912 0.313012 0.318245 0.331816 0.334007 0.339561 0.348104 0.350784 0.355472 0.362028 0.363909 0.371077 0.382000 0.385798 0.391752 0.394269 0.397131 0.405989 0.425355 0.431408 0.436769 0.440208 0.445108 0.458214 0.464915 0.466047 0.487003 0.498581 0.519829 0.538940 0.571501 0.580543 0.603255 0.609076 0.616040 0.625360 0.648752 0.660870 0.668305 0.700834 0.725096 0.730357 0.744078 0.771497 0.786726 0.808851 0.825831 0.844782 0.862850 0.868299 0.893301 0.900076 0.910743 0.925860 0.938192 0.944988 0.968211 0.976187 0.997862 1.008613 1.019765 1.036060 1.043841 1.058310 1.087413 1.096197 1.115866 1.150878 1.160993 1.174716 1.192046 1.206567 1.232433 1.258277 1.299284 1.328281 1.378061 1.454524 1.483895 1.558224 1.619322 1.688415 1.720109 1.780608 22.288033 22.340260 22.386896 22.502615 22.523802 22.546395 22.549797 22.585886 22.612175 22.626736 22.652686 22.669278 22.770431 41.451054 41.473963 41.487732 41.511619 41.541383 29.115837 29.118086 29.117091 29.117544 29.117322 15.957266 15.960037 15.958168 15.956355 15.955715 15.958131 15.957470 15.955338 15.956256 15.955614 15.955418 15.955911 15.954670 2.503125 2.239921 2.430215 2.823852 2.650464 1.499488 1.730884 1.662601 1.607587 1.874071 1.660230 1.853253 1.733883 1.737345 1.428707 1.505009 1.419776 1.247645 1.597536 1.339578 1.355249 1.466393 1.525497 1.461186 1.717655 1.621499 1.875862 1.412546 1.369470 1.258441 1.438924 1.474895 1.691002 2.012503 2.199185 1.093227 1.491604 1.800256 1.463815 2.249916 1.834827 2.191934 2.386352 2.049505 1.145824 2.148301 2.192904 1.850668 2.267396 1.538469 1.377755 2.413525 2.196576 2.064345 2.047978 1.916720 1.301755 1.481837 1.852012 1.436979 1.414491 2.020489 1.205306 1.745271 1.698338 1.249022 1.318866 1.533597 1.484893 1.413309 1.498984 1.697885 1.621057 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57.395611 57.381430 105.848290 105.849549 105.849988 105.842846 105.847289 8.746936769068D+02 PT7573.100S 2017-10-14T18:31:23.000+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 O O O O O 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 -0.266420 -0.216020 -0.268566 -0.246694 -0.190915 -0.133695 -0.139360 -0.067351 -0.054659 -0.354652 -0.438532 0.005158 0.468128 -0.370860 -0.447562 -0.227733 -0.218925 -0.243880 0.262479 0.257862 0.290045 0.240791 0.252496 0.240239 0.233171 0.218271 0.213037 0.268182 0.240066 0.232122 0.230783 0.232993 0.00000 -10.04213 -10.01316 -9.98272 -9.97448 -9.97083 -9.95771 -9.95679 -9.92056 -9.91389 -9.91335 -9.91297 -9.91253 -9.91028 -1.02760 -0.99200 -0.96892 -0.95388 -0.92411 -0.78400 -0.73328 -0.71271 -0.68065 -0.67645 -0.62828 -0.61328 -0.59604 -0.55944 -0.55304 -0.53439 -0.50873 -0.48604 -0.48369 -0.47658 -0.46284 -0.44709 -0.43166 -0.41971 -0.41707 -0.41437 -0.40988 -0.39447 -0.38312 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82938 -18.78791 -18.78544 -18.78463 -18.78169 -10.04213 -10.01316 -9.98272 -9.97448 -9.97083 -9.95771 -9.95679 -9.92056 -9.91389 -9.91335 -9.91297 -9.91253 -9.91028 -1.02760 -0.99200 -0.96892 -0.95388 -0.92411 -0.78400 -0.73328 -0.71271 -0.68065 -0.67645 -0.62828 -0.61328 -0.59604 -0.55944 -0.55304 -0.53439 -0.50873 -0.48604 -0.48369 -0.47658 -0.46284 -0.44709 -0.43166 -0.41971 -0.41707 -0.41437 -0.40988 -0.39447 -0.38312 -0.37793 -0.37534 -0.36391 -0.35577 -0.34752 -0.33221 -0.32952 -0.31523 -0.31216 -0.30302 -0.28977 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13276 0.85890 0.97999 0.96776 1.02376 1.15133 1.12549 0.30885 0.36257 0.37240 1.13243 0.85930 0.95059 0.90167 1.31158 0.96044 1.13136 0.47500 0.15901 0.35306 1.13242 0.85932 0.94613 0.91520 0.93462 1.32622 1.14218 0.15634 0.48869 0.36207 1.13245 0.85925 0.95679 0.88793 1.22494 1.03761 1.14362 0.44800 0.20003 0.35794 1.13257 0.85914 0.98046 0.85838 1.02475 1.22194 1.11953 0.38030 0.39155 0.25222 1.17441 0.81401 0.76190 0.56121 0.87664 0.84592 0.84585 0.11529 0.00794 0.14064 1.17440 0.81400 0.76205 0.56128 0.77256 0.94195 0.85856 -0.00109 0.15550 0.09662 1.17446 0.81397 0.75183 0.56864 0.93478 0.83173 0.78193 0.10718 0.04744 0.03574 1.17457 0.81393 0.76793 0.52225 0.80542 0.78607 0.89320 0.03053 0.10275 0.15172 1.17438 0.81411 0.74556 0.62968 0.88068 0.84926 0.86865 0.06222 0.13639 0.17159 1.17441 0.81408 0.74171 0.71589 0.74805 0.93298 0.91143 0.05778 0.16186 0.17951 1.17467 0.81412 0.81940 0.35093 0.71952 0.79639 0.94178 0.15181 0.10723 0.10457 1.17440 0.81402 0.75983 0.37410 0.82770 0.89341 0.86471 0.06473 -0.17557 -0.06847 1.17441 0.81406 0.75506 0.54518 0.82056 0.92518 0.85996 0.15969 0.17485 0.15016 1.17440 0.81402 0.75448 0.55760 0.83143 0.90301 0.87467 0.18923 0.03546 0.22768 1.17442 0.81416 0.75592 0.52215 0.82850 0.90196 0.87311 0.20208 -0.02058 0.17548 1.17442 0.81415 0.75591 0.52220 0.81754 0.92402 0.86330 0.12994 0.13505 0.10353 1.17443 0.81417 0.75683 0.53067 0.82116 0.92181 0.85612 0.16923 0.11069 0.07840 0.51152 0.22605 0.51200 0.23238 0.50616 0.20969 0.51442 0.24915 0.50770 0.25530 0.51416 0.23140 0.51546 0.26703 0.51394 0.28221 0.50624 0.28009 0.51562 0.24895 0.51307 0.23052 0.51587 0.25597 0.51583 0.25234 0.51569 0.25338 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 O O O O O 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 -0.283813 -0.234433 -0.263194 -0.248554 -0.220837 -0.143798 -0.135822 -0.047685 -0.048368 -0.332531 -0.437680 0.019578 0.471141 -0.379094 -0.361980 -0.227207 -0.240066 -0.233527 0.262436 0.255627 0.284150 0.236428 0.237002 0.254436 0.217505 0.203850 0.213668 0.235437 0.256410 0.228161 0.231825 0.230933 0.00000 9.90224047e-01 1.85239524e-01 8.78027649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5169 0.4708 2.2317 3.3966 -106.6214 -102.4971 -102.9350 -0.5149 -7.0541 -3.5336 -2.6036 1.5207 1.0828 -0.5149 -7.0541 -3.5336 3.3555 37.3740 28.1310 39.2639 -7.1543 66.2596 -3.3745 0.3247 22.0642 4.4473 -4676.2710 -1818.4665 -543.1868 70.7749 55.9065 -30.6359 82.8697 13.3446 112.6918 -1093.9397 -803.3777 -339.7312 3.6573 -81.1336 55.3093 0 -878.7325291 8.11E-9 5.408E-6 -1.9356985,1.1306364,0.8050621,-0.3828121,-5.2445703,-2.6271355 C01 [X(C13H14O5)] 0.990224 0.1852395 0.8780276 @ 0.000005168 -0.000001023 0.000004584 0.000000858 0.000014736 -0.000002313 -0.000001860 0.000005746 -0.000002644 0.000001113 0.000001245 0.000015049 -0.000002673 0.000008079 0.000009000 -0.000002145 0.000010373 0.000004909 -0.000000786 0.000005000 0.000004315 0.000004269 0.000007275 -0.000015337 0.000003786 -0.000020810 -0.000001923 -0.000001057 -0.000004400 0.000011301 0.000001444 -0.000002447 -0.000001495 -0.000002799 -0.000003207 -0.000006096 -0.000001835 -0.000000469 -0.000004090 -0.000001658 -0.000002718 -0.000001937 0.000006212 -0.000010941 -0.000009017 0.000001579 -0.000001804 -0.000005508 -0.000005929 -0.000002693 0.000001835 -0.000001251 -0.000004086 -0.000004665 0.000003087 0.000003792 0.000002921 0.000002124 0.000001129 0.000002304 -0.000003443 0.000003768 0.000006835 -0.000001203 0.000003900 0.000002542 0.000001944 0.000003715 -0.000001961 -0.000002145 0.000002895 -0.000000326 0.000003609 -0.000002568 -0.000000714 0.000003400 -0.000002115 0.000001138 -0.000000567 0.000004947 0.000005022 0.000005463 -0.000003529 -0.000004336 -0.000010216 -0.000000266 0.000002435 0.000001246 -0.000005278 -0.000003701 -0.000003334 -0.000003479 -0.000003201 -0.000002404 -0.000004767 -0.000004927 236.13609999999989 AuxInfo=1/0/N:18,16,17,14,15,11,10,12,13,8,6,7,9,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.1/rA:32OOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s4s6;s2s3s7;s2s8;s3;s4s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000183951 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.13609999999989 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,10,12,13,8,6,7,9,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.1/rA:32OOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s4s6;s2s3s7;s2s8;s3;s4s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18425.inp" -scrdir="/scratch/" chk=000183951-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 000183951 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 16 16 16 16 16 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 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 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 (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| 0.000259 0.000054 0.079896 0.030446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961979e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.2709824413 208 488 208 66 66 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 32 32 32 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 0 236.13609999999989 AuxInfo=1/0/N:18,16,17,14,15,11,10,12,13,8,6,7,9,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.1/rA:32OOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s4s6;s2s3s7;s2s8;s3;s4s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002038 0.000000 3.754820 2.431380 0.000000 3.757166 3.762735 4.728187 0.000000 5.147546 4.522315 6.256719 2.346730 0.000000 1.510765 2.848564 3.432912 2.408020 4.225015 0.000000 1.510235 2.487832 2.356213 3.696562 5.420921 1.497510 0.000000 2.562425 2.457643 3.829140 1.500892 2.807636 1.523945 2.615306 0.000000 2.560554 1.463381 1.452442 4.246448 5.570126 2.610563 1.523393 3.008909 0.000000 3.347673 1.477184 3.025719 2.482505 3.299515 2.534066 2.871890 1.542238 2.452416 0.000000 5.022324 3.032631 1.498454 5.873786 7.082074 4.817151 3.749592 4.958350 2.484281 3.812700 0.000000 4.856318 4.547152 5.855885 1.390744 1.244997 3.671411 4.963926 2.459615 5.333357 3.181013 6.837131 0.000000 5.943497 3.502621 2.497598 5.871401 6.841952 5.432828 4.694287 5.212496 3.477502 3.841996 1.515540 6.628546 0.000000 6.948140 4.753512 3.345871 6.509503 7.632990 6.265009 5.579652 6.113355 4.583503 4.840687 2.540733 7.267745 1.418021 0.000000 6.185875 3.338041 3.360470 5.731785 6.208538 5.662278 5.174650 5.072520 3.880368 3.548713 2.554577 6.222683 1.418538 2.443891 0.000000 7.995542 5.631297 4.592666 6.969178 7.838148 7.165587 6.690880 6.784176 5.722258 5.466592 3.844272 7.513468 2.459883 1.413084 2.826089 0.000000 7.343207 4.499547 4.603107 6.251402 6.460566 6.646437 6.357686 5.864846 5.175487 4.364314 3.851393 6.510389 2.457539 2.822429 1.412143 2.447319 0.000000 8.173382 5.528552 5.111218 6.852598 7.293623 7.338630 7.032776 6.676290 5.972479 5.264727 4.358142 7.159814 2.842652 2.448155 2.450378 1.414191 1.415323 0.000000 2.205803 3.910936 4.160709 2.461723 4.538349 1.096439 2.250605 2.224796 3.564166 3.407951 5.616246 3.755530 6.191423 6.855447 6.511751 7.714835 7.413253 7.971936 0.000000 2.209126 3.455570 2.554148 4.432804 6.364314 2.256035 1.095235 3.570618 2.219126 3.839654 3.962604 5.777317 5.035474 5.737126 5.762236 6.934095 6.955854 7.474698 2.588709 0.000000 2.687466 2.828878 4.647350 2.130853 2.527156 2.177289 3.248671 1.104685 3.588813 2.192170 5.679955 2.596781 5.974865 6.992730 5.665804 7.640644 6.449063 7.400090 2.847270 4.259674 0.000000 2.866208 2.025428 2.127254 5.218849 6.357128 3.409909 2.192412 3.866924 1.107943 3.339890 2.698698 6.249937 3.924638 5.118799 4.309725 6.324770 5.688160 6.566453 4.370043 2.701351 4.226744 0.000000 3.927306 2.131915 2.668741 2.626265 3.827194 2.874909 3.071370 2.186959 2.663314 1.106748 3.446546 3.435981 3.256032 4.017523 3.180385 4.599921 3.891470 4.548199 3.551929 3.821954 3.096504 3.688535 0.000000 4.203654 2.062887 3.914783 2.891391 2.854095 3.485025 3.918920 2.197332 3.353051 1.099649 4.415467 3.098750 4.180514 5.202608 3.503910 5.608376 4.081790 5.125343 4.322228 4.918548 2.453435 4.085024 1.810981 0.000000 5.634271 4.039033 2.072967 6.704872 8.083328 5.492629 4.285988 5.842714 3.223893 4.813854 1.104367 7.750888 2.168216 2.671264 3.428062 4.066247 4.597319 4.854259 6.186012 4.224444 6.610090 3.300120 4.364133 5.483689 0.000000 4.986425 2.853720 2.131912 6.237398 7.199065 5.053734 3.946825 5.125867 2.493846 3.962894 1.106951 7.125949 2.174644 3.406227 2.721621 4.591572 4.105978 4.871890 5.976128 4.296093 5.660567 2.303915 3.891928 4.438321 1.805067 0.000000 5.692693 5.517715 6.562782 2.028654 2.096601 4.401753 5.723600 3.393352 6.194790 4.101954 7.568419 1.105912 7.268653 7.734880 6.924166 7.868497 7.076259 7.554107 4.251905 6.418545 3.635921 7.168646 4.137035 4.059107 8.423820 7.967128 0.000000 7.099516 5.274500 3.408567 6.926975 8.307516 6.454446 5.642670 6.546273 4.803478 5.427092 2.738552 7.823541 2.178385 1.097124 3.437976 2.178241 3.919551 3.441577 6.944924 5.587396 7.487553 5.302568 4.565542 5.952136 2.447927 3.722558 8.243533 0.000000 5.698912 2.720453 3.423773 5.560924 5.818701 5.361510 4.897096 4.695008 3.523995 3.179368 2.755461 6.001345 2.175011 3.435228 1.096554 3.922590 2.181951 3.445994 6.316854 5.621662 5.108089 3.807114 3.170654 3.012780 3.763576 2.526482 6.832431 4.340301 0.000000 8.841494 6.632000 5.401660 7.679934 8.639584 7.945017 7.485539 7.629117 6.624948 6.394868 4.718059 8.225273 3.450634 2.178359 3.921845 1.095761 3.441399 2.179938 8.393910 7.624604 8.536990 7.252091 5.454157 6.572791 4.760633 5.537563 8.465424 2.507143 5.018342 0.000000 7.773198 4.860922 5.418705 6.492034 6.298330 7.100003 6.952141 6.129155 5.772425 4.653872 4.729189 6.533518 3.448213 3.918173 2.176302 3.440851 1.095759 2.180379 7.898204 7.661338 6.563285 6.246806 4.367484 4.115136 5.553824 4.813345 7.117120 5.015291 2.511862 4.347880 0.000000 9.125422 6.476232 6.173681 7.490958 7.745926 8.220494 8.022689 7.457768 7.005983 6.086195 5.453976 7.644073 3.938491 3.441830 3.443512 2.180754 2.182108 1.095841 8.810059 8.483379 8.151450 7.623795 5.376282 5.829805 5.928739 5.947614 7.940141 4.347377 4.352280 2.512482 2.513240 0.000000 C13H14O5 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 0 236.13609999999989 AuxInfo=1/0/N:18,16,17,14,15,11,10,12,13,8,6,7,9,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,14.1/rA:32OOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s4s6;s2s3s7;s2s8;s3;s4s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5894115 0.2640266 0.2043230 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= 9316 NPrTT= 48006 LenC2= 8339 LenP2D= 27311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.09D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -878.498579359540 -878.423849304206 0.074730055333 -878.624751633902 -0.200902329696 -878.649244783162 -0.024493149261 -878.728618669393 -0.079373886230 -878.731838330145 -0.003219660752 -878.732188435218 -0.000350105074 -878.732326627698 -0.000138192479 -878.732330547254 -0.000003919557 -878.732479386808 -0.000148839554 -878.732479354707 0.000000032101 -878.732479729080 -0.000000374373 -878.732479766595 -0.000000037515 -878.732479816660 -0.000000050065 -878.732479819466 -0.000000002806 -878.732479819478 -0.000000000012 -878.732479819496 -0.000000000018 -878.732479819 17 8.746939763719e+02 -4.675413057162e+03 1.611715618530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.47D-15 1.01D-09 XBig12= 2.41D+02 6.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 6.41D+01 2.20D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 3.35D-01 6.16D-02. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 1.38D-04 1.33D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 2.26D-08 1.52D-05. 6 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 1.33D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 6.95D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.473 -9.221 165.242 -15.370 -6.706 122.719 221.858 -22.785 297.309 -49.948 -28.509 260.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2009.200S 2017-10-14T18:39:56.000+02:00 -18.82939 -18.78790 -18.78543 -18.78463 -18.78168 -10.04213 -10.01316 -9.98272 -9.97448 -9.97083 -9.95770 -9.95679 -9.92053 -9.91388 -9.91335 -9.91296 -9.91252 -9.91026 -1.02760 -0.99200 -0.96892 -0.95388 -0.92411 -0.78400 -0.73328 -0.71271 -0.68064 -0.67645 -0.62828 -0.61328 -0.59603 -0.55944 -0.55303 -0.53439 -0.50874 -0.48604 -0.48369 -0.47658 -0.46284 -0.44709 -0.43166 -0.41970 -0.41707 -0.41437 -0.40988 -0.39447 -0.38311 -0.37791 -0.37534 -0.36391 -0.35577 -0.34751 -0.33221 -0.32951 -0.31523 -0.31216 -0.30301 -0.28977 -0.28552 -0.26633 -0.25045 -0.24491 -0.23284 -0.23205 -0.22992 -0.22588 -0.06976 -0.05401 -0.04442 0.00122 0.01028 0.03192 0.06451 0.07916 0.08738 0.09154 0.09292 0.10601 0.11170 0.11750 0.12111 0.12578 0.12927 0.13157 0.13485 0.14150 0.14686 0.15422 0.16090 0.16762 0.17451 0.18166 0.19334 0.20316 0.20885 0.21621 0.22271 0.23131 0.24781 0.25863 0.26033 0.27268 0.27760 0.28048 0.28932 0.29989 0.30194 0.31304 0.31826 0.33183 0.33402 0.33955 0.34809 0.35079 0.35549 0.36205 0.36395 0.37107 0.38203 0.38580 0.39176 0.39428 0.39715 0.40598 0.42537 0.43144 0.43677 0.44021 0.44513 0.45821 0.46493 0.46608 0.48703 0.49863 0.51988 0.53896 0.57152 0.58056 0.60326 0.60910 0.61608 0.62539 0.64877 0.66086 0.66830 0.70084 0.72511 0.73041 0.74407 0.77151 0.78672 0.80886 0.82582 0.84478 0.86284 0.86829 0.89330 0.90008 0.91076 0.92586 0.93820 0.94500 0.96821 0.97620 0.99785 1.00863 1.01977 1.03607 1.04385 1.05832 1.08743 1.09618 1.11588 1.15088 1.16100 1.17471 1.19204 1.20656 1.23243 1.25827 1.29928 1.32828 1.37805 1.45454 1.48390 1.55824 1.61932 1.68842 1.72012 1.78064 22.28804 22.34026 22.38689 22.50262 22.52381 22.54640 22.54980 22.58589 22.61218 22.62673 22.65270 22.66929 22.77044 41.45105 41.47397 41.48773 41.51162 41.54139 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 O O O O O 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 -0.283802 -0.234565 -0.263341 -0.248557 -0.220867 -0.143852 -0.136014 -0.047599 -0.047956 -0.332461 -0.437787 0.019613 0.471588 -0.379159 -0.362101 -0.227176 -0.240062 -0.233551 0.262458 0.255631 0.284114 0.236403 0.236939 0.254418 0.217511 0.203828 0.213681 0.235420 0.256353 0.228143 0.231814 0.230936 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 O O O O O C C C C C C C C C C C C C -0.283802 -0.234565 -0.263341 -0.248557 -0.220867 0.118607 0.119617 0.236514 0.188447 0.158896 -0.016448 0.233293 0.471588 -0.143739 -0.105748 0.000967 -0.008248 -0.002615 0.00000 -9.75139197e-01 -3.04573962e-02 9.12814856e-01 1.51473372e+02 -9.22084431e+00 1.65241589e+02 -1.53704343e+01 -6.70577561e+00 1.22718779e+02 -8.2296 0.0005 0.0009 0.0010 3.6325 9.5424 14.5208 26.8218 33.3343 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 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 14.0559 26.7549 33.2491 56.7191 58.2451 114.3757 134.7679 170.3708 205.7411 228.6214 250.2709 280.7867 284.8615 333.3694 365.4588 393.1801 403.4227 439.8143 460.7687 488.4708 510.0182 561.8860 587.0227 617.9092 695.0315 704.1973 736.1075 751.2310 773.6572 796.3734 814.6246 840.8437 859.6467 866.0113 914.3067 920.3543 931.6163 941.1636 958.9315 960.3563 982.2202 991.1102 996.0675 999.8307 1008.1611 1027.5974 1044.0010 1068.1337 1082.8144 1091.4572 1105.6887 1139.3480 1173.4056 1189.1417 1218.8728 1221.2532 1223.5657 1227.3896 1262.3152 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