Gaussian 09 GINC-KIMIK2070 CBGUSER 000144408 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,9,7,8,4,5,3,10,6,2,1/E:(4,5)(6,7)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s6;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14499.inp" -scrdir="/scratch/" chk=000144408.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144408 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 6 28 10 29 4 5 6 13 7 14 15 8 16 17 10 18 9 19 20 9 21 22 23 24 11 25 12 26 27 30 31 32 1.4251 0.9725 1.4273 0.9724 1.5348 1.5345 1.5276 1.0965 1.5269 1.0973 1.0943 1.527 1.0962 1.0976 1.5357 1.0971 1.5255 1.0959 1.097 1.5255 1.097 1.0959 1.0957 1.097 1.5345 1.094 1.5234 1.0962 1.0936 1.0948 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 4 4 4 5 5 6 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 3 3 10 4 4 4 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 2 2 2 6 6 11 10 10 10 12 12 26 11 11 11 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 28 29 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 3 10 18 10 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 6 11 25 11 25 25 12 26 27 26 27 27 30 31 32 31 32 32 107.4345 107.5409 110.8554 110.6778 109.06 110.6803 105.3981 110.029 111.6619 110.0886 111.2996 109.3287 107.117 107.195 111.6687 110.773 109.8925 108.3526 109.146 106.8697 108.5371 109.5569 106.463 112.3215 110.295 109.4899 111.6482 109.6617 109.4385 109.6211 109.4222 106.9324 111.6517 109.4588 109.6342 109.4514 109.6106 106.917 111.5806 109.6824 109.4132 109.6799 109.4194 106.9523 109.9639 109.2229 105.2978 112.211 110.7437 109.1597 112.1461 110.3093 111.2276 107.6916 107.4424 107.8419 110.1056 111.505 110.9534 107.7282 108.0105 108.4117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 29 29 29 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 6 6 6 25 25 25 10 10 10 26 26 26 27 27 27 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 10 18 6 11 25 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 10 18 1 10 18 1 10 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 2 11 25 2 11 25 2 11 25 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 -179.0198 -56.0478 62.2581 57.5421 -178.9125 -61.8009 54.6205 -67.0117 174.2743 177.8314 56.1992 -62.5148 -60.9897 177.3781 58.6641 -54.6136 -175.4824 66.6568 -177.8231 61.3081 -56.5527 63.2513 -57.6175 -175.4783 -177.173 61.5398 -60.8972 -53.8608 -175.1481 62.4149 62.2231 -59.0642 178.4988 -54.7888 -176.4882 66.507 67.2816 -54.4178 -171.4226 -176.8807 61.4199 -55.5849 54.7781 -66.5706 176.4474 177.0468 55.6981 -61.2838 -66.9244 171.7269 54.7449 62.3085 -59.4738 178.2685 -176.9903 61.2274 -61.0303 -54.0989 -175.8812 61.8611 54.4666 176.2096 -66.7644 176.1895 -62.0676 54.9585 -66.8387 54.9042 171.9303 -54.4578 -176.2022 66.7695 66.8951 -54.8493 -171.8775 -176.1408 62.1148 -54.9135 56.779 -63.2525 177.1281 178.9836 58.9521 -60.6674 -57.8633 -177.8947 62.4858 177.6841 -62.7941 58.1628 -60.7715 58.7503 179.7072 55.1617 174.6836 -64.3596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 6328 NPrTT= 31188 LenC2= 6019 LenP2D= 20471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00327 0.00430 0.00465 0.00535 0.00584 0.00621 0.00707 0.01631 0.01912 0.01957 0.03551 0.03604 0.03718 0.03928 0.03988 0.04161 0.04300 0.04661 0.04833 0.04857 0.04884 0.04911 0.05451 0.05542 0.05585 0.05629 0.05654 0.05731 0.06039 0.06516 0.07795 0.07815 0.08102 0.08155 0.08164 0.08182 0.08230 0.08403 0.08459 0.08633 0.12072 0.12132 0.12417 0.14310 0.15896 0.15974 0.15991 0.16019 0.16120 0.17117 0.17164 0.17525 0.17949 0.19509 0.20849 0.21851 0.22647 0.27708 0.28018 0.28350 0.29139 0.29418 0.29503 0.29596 0.29822 0.30603 0.31814 0.33478 0.33939 0.33979 0.34017 0.34018 0.34047 0.34116 0.34125 0.34132 0.34138 0.34170 0.34204 0.34270 0.34295 0.34348 0.34348 0.34544 0.35384 0.39434 0.42237 0.52426 0.52857 RFO step: Lambda=-1.48297718D-07. 1 2 3 0.00140595 0.00000129 0.00000000 0.00000094 0.00000006 0.00000006 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 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 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 2.78014 1.88349 2.82781 1.87327 2.93252 2.93186 2.91438 2.09806 2.92647 2.10015 2.09410 2.92014 2.08652 2.10098 2.93708 2.11613 2.92370 2.09324 2.09760 2.92301 2.09759 2.09278 2.09294 2.09792 2.90081 2.09805 2.91433 2.09064 2.09211 2.08865 2.08409 2.09228 1.84120 1.90190 1.92618 1.96121 1.89707 1.92144 1.87883 1.87644 1.94843 1.90370 1.93264 1.90544 1.90676 1.86482 1.95114 1.90389 1.89834 1.93794 1.90502 1.86513 1.88117 1.89412 1.90297 2.02942 1.88851 1.86504 1.95050 1.91767 1.90252 1.92547 1.90273 1.86265 1.94240 1.90769 1.91942 1.90674 1.92369 1.86207 1.93756 1.92168 1.90568 1.92838 1.90434 1.86456 1.86177 1.85118 1.90300 2.00605 1.91612 1.92155 1.97084 1.89326 1.89148 1.92758 1.91484 1.86230 1.93492 1.92771 1.94243 1.89206 1.87995 1.88492 -2.88401 -0.67245 1.35299 1.29045 -2.84643 -0.77771 0.95692 -1.15023 3.08557 3.10883 1.00168 -1.04571 -1.09975 3.07628 1.02890 -0.96879 -3.11882 1.13600 3.13954 0.98951 -1.03886 1.09907 -1.05096 -3.07933 3.09916 0.96920 -1.12848 -1.02947 3.12376 1.02608 1.01250 -1.11747 3.06804 -0.96084 -3.10428 1.14347 1.14530 -0.99815 -3.03359 -3.10434 1.03541 -1.00003 0.97784 -1.12974 3.11470 3.10845 1.00087 -1.03787 -1.12304 3.05256 1.01382 0.90871 -1.13763 2.96826 3.03183 0.98549 -1.19180 -1.14111 3.09574 0.91845 0.95479 3.09588 -1.14542 3.09378 -1.04831 0.99357 -1.14939 0.99170 3.03358 -0.96050 -3.09771 1.14051 1.14764 -0.98957 -3.03454 -3.09489 1.05108 -0.99389 1.06247 -1.08006 -3.09565 3.11480 0.97227 -1.04331 -0.99394 -3.13647 1.13113 -3.11490 -1.01732 1.07621 -0.99163 1.10595 -3.08370 1.05643 -3.12917 -1.03564 0.00003 0.00004 0.00005 0.00007 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00000 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00007 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00011 0.00013 0.00007 0.00003 -0.00005 -0.00013 0.00005 0.00000 0.00007 0.00003 -0.00003 0.00001 0.00002 0.00012 0.00015 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00010 -0.00001 0.00000 0.00000 0.00002 0.00007 0.00010 -0.00005 -0.00002 -0.00003 0.00021 -0.00020 0.00002 -0.00001 -0.00008 -0.00002 0.00007 0.00002 -0.00002 -0.00005 -0.00011 0.00014 0.00002 0.00002 -0.00005 0.00008 0.00021 0.00012 -0.00004 -0.00031 -0.00003 -0.00001 0.00000 0.00006 -0.00004 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00015 0.00029 0.00004 -0.00009 -0.00011 0.00003 0.00005 -0.00008 -0.00025 0.00016 0.00015 -0.00004 -0.00001 -0.00008 -0.00010 0.00012 0.00004 0.00004 -0.00020 -0.00003 -0.00024 0.00303 0.00301 0.00323 -0.00017 -0.00015 -0.00012 -0.00017 -0.00015 -0.00013 -0.00047 -0.00045 -0.00042 0.00012 -0.00001 0.00005 0.00013 0.00000 0.00006 0.00027 0.00015 0.00021 -0.00044 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-0.00013 0.00021 0.00007 -0.00007 -0.00166 -0.00125 -0.00184 0.00409 0.00410 0.00451 -0.00022 -0.00017 -0.00005 -0.00012 -0.00008 0.00004 -0.00056 -0.00051 -0.00040 0.00022 -0.00015 0.00001 0.00021 -0.00017 -0.00001 0.00023 -0.00014 0.00002 -0.00184 -0.00189 -0.00168 -0.00175 -0.00179 -0.00159 -0.00142 -0.00147 -0.00126 -0.00008 -0.00016 -0.00021 -0.00014 -0.00023 -0.00027 -0.00003 -0.00012 -0.00016 0.00003 0.00017 0.00013 0.00024 0.00038 0.00034 0.00040 0.00054 0.00051 0.00006 -0.00005 -0.00012 0.00014 0.00003 -0.00005 0.00026 0.00014 0.00007 0.00037 0.00039 0.00044 0.00039 0.00040 0.00046 0.00044 0.00045 0.00051 -0.00032 -0.00031 -0.00037 -0.00042 -0.00042 -0.00048 -0.00043 -0.00042 -0.00048 -0.00088 -0.00106 -0.00055 -0.00108 -0.00126 -0.00075 -0.00124 -0.00141 -0.00091 -0.00074 -0.00052 -0.00084 -0.00079 -0.00058 -0.00090 -0.00068 -0.00046 -0.00078 2.78011 1.88358 2.82793 1.87336 2.93258 2.93179 2.91439 2.09816 2.92644 2.10022 2.09412 2.92006 2.08647 2.10103 2.93725 2.11643 2.92368 2.09323 2.09763 2.92299 2.09758 2.09279 2.09295 2.09792 2.90091 2.09806 2.91416 2.09064 2.09226 2.08858 2.08409 2.09229 1.84107 1.90197 1.92625 1.96115 1.89688 1.92151 1.87917 1.87622 1.94841 1.90366 1.93250 1.90543 1.90697 1.86481 1.95121 1.90386 1.89803 1.93821 1.90498 1.86515 1.88108 1.89398 1.90309 2.02988 1.88865 1.86456 1.95042 1.91766 1.90255 1.92559 1.90265 1.86267 1.94232 1.90768 1.91950 1.90667 1.92377 1.86206 1.93747 1.92169 1.90569 1.92843 1.90432 1.86459 1.86145 1.85142 1.90311 2.00609 1.91587 1.92173 1.97091 1.89305 1.89118 1.92779 1.91523 1.86210 1.93506 1.92749 1.94230 1.89227 1.88002 1.88485 -2.88567 -0.67370 1.35115 1.29454 -2.84232 -0.77321 0.95670 -1.15040 3.08552 3.10870 1.00160 -1.04567 -1.10031 3.07577 1.02850 -0.96856 -3.11897 1.13601 3.13975 0.98934 -1.03886 1.09930 -1.05111 -3.07931 3.09732 0.96731 -1.13016 -1.03121 3.12196 1.02449 1.01107 -1.11894 3.06677 -0.96092 -3.10444 1.14326 1.14515 -0.99837 -3.03386 -3.10437 1.03529 -1.00019 0.97787 -1.12957 3.11484 3.10869 1.00125 -1.03753 -1.12264 3.05311 1.01433 0.90877 -1.13768 2.96814 3.03197 0.98552 -1.19184 -1.14085 3.09588 0.91852 0.95516 3.09627 -1.14498 3.09417 -1.04791 0.99403 -1.14896 0.99215 3.03409 -0.96082 -3.09803 1.14014 1.14722 -0.98999 -3.03502 -3.09532 1.05066 -0.99437 1.06159 -1.08112 -3.09620 3.11372 0.97101 -1.04407 -0.99517 -3.13788 1.13023 -3.11564 -1.01784 1.07537 -0.99242 1.10538 -3.08460 1.05575 -3.12964 -1.03643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.005589 0.001406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.611258e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 6 28 10 29 4 5 6 13 7 14 15 8 16 17 10 18 9 19 20 9 21 22 23 24 11 25 12 26 27 30 31 32 1.4712 0.9967 1.4964 0.9913 1.5518 1.5515 1.5422 1.1102 1.5486 1.1114 1.1081 1.5453 1.1041 1.1118 1.5542 1.1198 1.5472 1.1077 1.11 1.5468 1.11 1.1075 1.1075 1.1102 1.535 1.1102 1.5422 1.1063 1.1071 1.1053 1.1029 1.1072 -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 = 0.0001|-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 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 6 10 4 4 4 5 5 6 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 3 3 10 4 4 4 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 2 2 2 6 6 11 10 10 10 12 12 26 11 11 11 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 28 29 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 3 10 18 10 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 6 11 25 11 25 25 12 26 27 26 27 27 30 31 32 31 32 32 105.493 108.9708 110.3619 112.3691 108.6939 110.0906 107.649 107.512 111.6365 109.0738 110.7324 109.1735 109.2492 106.8463 111.7921 109.0847 108.7667 111.0357 109.1498 106.8641 107.7832 108.5253 109.0323 116.2771 108.2036 106.8587 111.7556 109.8743 109.0065 110.3212 109.0184 106.7218 111.2914 109.3024 109.9744 109.2481 110.2192 106.6888 111.0139 110.1041 109.1875 110.4879 109.1108 106.8312 106.6716 106.0646 109.0339 114.9381 109.7859 110.0969 112.9206 108.4758 108.3739 110.4421 109.7121 106.7021 110.8626 110.4497 111.2928 108.4069 107.713 107.9979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 29 29 29 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 6 6 6 25 25 25 10 10 10 26 26 26 27 27 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 10 18 6 11 25 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 10 18 1 10 18 1 10 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 2 11 25 2 11 25 2 11 25 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 -165.2417 -38.5284 77.5206 73.9373 -163.0883 -44.5596 54.8274 -65.9034 176.7901 178.1228 57.3919 -59.9146 -63.0113 176.2579 58.9514 -55.5074 -178.6953 65.0879 179.8826 56.6947 -59.5222 62.9721 -60.2158 -176.4327 177.5689 55.5309 -64.6572 -58.984 178.978 58.7899 58.0119 -64.0261 175.7857 -55.052 -177.8621 65.5158 65.6206 -57.1895 -173.8116 -177.8653 59.3245 -57.2976 56.0261 -64.7293 178.4594 178.1013 57.3459 -59.4654 -64.3456 174.899 58.0877 52.065 -65.1815 170.0688 173.7112 56.4647 -68.285 -65.3808 177.3727 52.623 54.7054 177.381 -65.6279 177.2606 -60.0638 56.9273 -65.8554 56.8202 173.8112 -55.0325 -177.4858 65.3463 65.7549 -56.6984 -173.8663 -177.3244 60.2223 -56.9456 60.8748 -61.8829 -177.3676 178.465 55.7072 -59.7775 -56.9485 -179.7062 64.8091 -178.4709 -58.2883 61.6622 -56.8161 63.3665 -176.683 60.529 -179.2884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,9,7,8,4,5,3,10,6,2,1/E:(4,5)(6,7)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s6;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859909 0.000000 2.397649 3.789374 0.000000 3.758589 4.301649 1.534808 0.000000 2.821713 4.945812 1.534499 2.527301 0.000000 1.425146 2.427403 1.527566 2.518899 2.518682 0.000000 4.929221 5.782802 2.533239 1.526931 2.950989 3.881738 0.000000 4.259503 6.276055 2.533130 2.950969 1.526987 3.881668 2.523116 0.000000 5.145078 6.593243 2.961138 2.525313 2.525425 4.365078 1.525481 1.525499 0.000000 2.419630 1.427302 2.544355 3.028713 3.896219 1.535690 4.446808 5.076666 5.331640 0.000000 2.933656 2.415401 3.057878 3.695579 4.425654 2.548473 4.814277 5.394273 5.773280 1.534516 0.000000 4.331928 2.893691 4.465863 4.796942 5.901995 3.905936 5.870086 6.801712 7.016761 2.537324 1.523414 0.000000 2.672329 4.110752 1.096533 2.158054 2.109650 2.164075 2.774159 2.736893 3.304921 2.785113 2.698118 4.101386 0.000000 4.034162 4.383883 2.171777 1.097298 2.829446 2.733816 2.155160 3.381529 2.822265 3.349491 4.364086 5.413118 3.069528 0.000000 4.114538 3.991243 2.184753 1.094255 3.485446 2.801117 2.124254 3.930086 3.447006 2.708703 3.240122 4.067907 2.502069 1.763912 0.000000 2.501655 5.094769 2.179351 3.483957 1.096216 2.784174 3.937681 2.141841 3.459575 4.185355 4.536180 6.058368 2.431311 3.838499 4.330221 0.000000 3.119249 5.055697 2.169265 2.823698 1.097641 2.733441 3.375441 2.153123 2.816875 4.195999 5.035174 6.471257 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 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AuxInfo=1/0/N:12,11,9,7,8,4,5,3,10,6,2,1/E:(4,5)(6,7)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s6;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747617 0.000000 2.434903 3.875199 0.000000 3.834882 4.505601 1.551823 0.000000 2.890503 4.971737 1.551471 2.547678 0.000000 1.471186 2.447316 1.542222 2.570644 2.535613 0.000000 4.999270 6.003012 2.564874 1.548622 2.977474 3.943688 0.000000 4.312985 6.357246 2.564170 2.985597 1.545269 3.919365 2.550015 0.000000 5.234738 6.762081 3.004979 2.562818 2.552692 4.430444 1.547157 1.546790 0.000000 2.456221 1.496411 2.629911 3.113706 3.970048 1.554234 4.572609 5.191048 5.455677 0.000000 3.062083 2.422168 3.168874 3.687030 4.604374 2.604594 4.865891 5.587556 5.899890 1.535044 0.000000 4.449216 2.932291 4.618209 4.847104 6.100573 3.974379 5.999528 7.045552 7.200186 2.564893 1.542197 0.000000 2.630701 4.166208 1.110248 2.178355 2.164300 2.154425 2.819216 2.803325 3.378508 2.889083 2.853105 4.325363 0.000000 4.145180 4.590420 2.184129 1.111351 2.827995 2.789681 2.182620 3.402406 2.847281 3.391564 4.324061 5.395777 3.093619 0.000000 4.158754 4.225786 2.203105 1.108148 3.517087 2.834137 2.181225 3.989091 3.514419 2.778264 3.135841 4.047945 2.519053 1.782388 0.000000 2.485432 4.998969 2.178622 3.500745 1.104138 2.737051 3.984341 2.198148 3.517714 4.217849 4.751543 6.286339 2.483912 3.824957 4.352795 0.000000 3.259103 5.070183 2.180138 2.816495 1.111790 2.758186 3.377804 2.179698 2.824622 4.221459 5.159221 6.587450 3.081245 2.641447 3.835029 1.779731 0.000000 2.119630 2.692898 2.170583 2.836822 2.743876 1.119810 4.242878 4.182867 4.568721 2.163128 3.528179 4.727425 3.074865 2.597868 3.233245 3.049154 2.493775 0.000000 5.939233 6.613486 3.522224 2.188960 3.981420 4.751742 1.107694 3.513254 2.193402 5.188599 5.512345 6.459851 3.829889 2.499398 2.512803 5.030566 4.200455 4.927862 0.000000 5.163359 6.238446 2.844154 2.179449 3.394513 4.271953 1.110004 2.831187 2.178320 4.763476 4.700947 5.798577 2.646079 3.093534 2.487414 4.226638 4.066285 4.814899 1.779504 0.000000 4.467649 6.591749 2.841684 3.398470 2.180346 4.245960 2.833670 1.109996 2.180976 5.382176 5.472459 6.916437 2.626423 4.084032 4.222319 2.514697 3.094604 4.757468 3.845241 2.662949 0.000000 4.935996 7.158113 3.521949 3.991047 2.187115 4.718242 3.512305 1.107451 2.191591 6.103558 6.579556 8.066287 3.810396 4.229904 5.038021 2.537206 2.503381 4.840434 4.357976 3.841277 1.778921 0.000000 6.224562 7.806718 4.008206 3.521136 3.515930 5.484388 2.190502 2.195089 1.107536 6.461372 6.768799 8.030971 4.199805 3.855256 4.349720 4.366069 3.838109 5.671535 2.535791 2.496089 2.504464 2.540624 0.000000 5.519118 6.904285 3.419636 2.846710 2.832137 4.626169 2.180641 2.179324 1.110172 5.700478 6.394135 7.665810 4.067050 2.681265 3.848428 3.840645 2.650376 4.490732 2.502908 3.091656 3.092819 2.499805 1.780775 0.000000 3.414114 2.134367 2.959978 2.864518 4.340997 2.194656 4.346418 5.433605 5.386760 1.110241 2.181789 2.797377 3.383469 2.953278 2.315804 4.822521 4.446639 2.442293 4.743333 4.664900 5.730537 6.378250 6.378510 5.522032 0.000000 2.692108 2.652428 3.425921 4.316418 4.648719 2.806662 5.411601 5.672838 6.253054 2.157931 1.106319 2.189544 2.940221 4.996069 3.971593 4.538815 5.300168 3.819539 6.196893 5.165942 5.447850 6.585084 7.103492 6.809334 3.084811 0.000000 3.463603 3.386945 2.816828 3.130318 4.291561 2.836842 4.063768 5.007751 5.194704 2.157174 1.107095 2.180779 2.290178 3.973165 2.531773 4.579875 4.973638 3.815976 4.700539 3.743568 4.789135 6.061206 5.964834 5.810171 2.528036 1.775839 0.000000 0.996701 2.148679 3.268682 4.526178 3.846588 1.985240 5.812630 5.295891 6.153523 2.420356 3.053928 4.209677 3.451920 4.754380 4.685516 3.447517 4.092382 2.454515 6.689811 5.981410 5.454239 5.912582 7.165184 6.386105 3.435788 2.618945 3.740713 0.000000 3.192303 0.991294 4.194327 4.674881 5.158248 2.729738 6.217239 6.587109 6.905301 2.046062 3.276257 3.721018 4.703720 4.519232 4.471476 5.259643 5.040277 2.552458 6.747799 6.612134 6.973243 7.324262 7.985389 6.888032 2.309529 3.607377 4.142163 2.626117 0.000000 5.108482 3.914672 5.251522 5.516011 6.709435 4.791152 6.488051 7.522152 7.711313 3.521988 2.194096 1.105267 4.747651 6.200306 4.702760 6.838167 7.323063 5.654154 6.958472 6.106645 7.237690 8.555416 8.449980 8.295365 3.819251 2.522295 2.535014 4.912509 4.764265 0.000000 4.570981 2.576125 5.205188 5.558028 6.610415 4.265659 6.837767 7.712143 7.956370 2.812155 2.187037 1.102851 5.027362 5.967844 4.835674 6.697617 6.997400 4.887776 7.319693 6.731608 7.652184 8.679800 8.852619 8.337739 3.127285 2.556602 3.098727 4.095495 3.324613 1.791003 0.000000 5.085553 3.378221 4.841011 4.714237 6.378408 4.315223 5.834433 7.241822 7.160972 2.853196 2.200985 1.107184 4.678431 5.170842 3.762010 6.737470 6.776505 4.924472 6.111435 5.706673 7.193832 8.295486 7.968492 7.558375 2.633946 3.115447 2.534842 4.916957 3.956717 1.786649 1.787934 0.000000 1.6023450 0.4865981 0.4184836 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= 158 159 159 159 159 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 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= 6328 NPrTT= 31188 LenC2= 5995 LenP2D= 20344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.32D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.419008341727 -542.501352652477 -0.082344310750 -542.767099108595 -0.265746456117 -542.771745330096 -0.004646221501 -542.775189287551 -0.003443957456 -542.775253069122 -0.000063781570 -542.775261812128 -0.000008743006 -542.775539421327 -0.000277609199 -542.775539780521 -0.000000359194 -542.775539806920 -0.000000026399 -542.775539892385 -0.000000085466 -542.775539894168 -0.000000001782 -542.775539894258 -0.000000000091 -542.775539894231 0.000000000027 -542.775539894 14 5.407832308841e+02 -2.843397532054e+03 9.710125113635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08370339e-01 2.66574372e-01 7.28590179e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007060622 -0.016983839 -0.022872283 -0.030561095 -0.018811765 -0.006739443 0.005177755 -0.007108315 0.005662877 0.000524005 0.004511270 -0.003852696 0.003321398 -0.003796634 -0.002753928 0.002814050 0.015467966 -0.003643879 0.003257719 0.001253865 0.002512649 0.002820760 -0.000933055 0.001343568 0.005049972 0.002384907 -0.001923356 0.016209717 0.016483413 -0.012091362 -0.010768077 -0.001098146 0.003621746 -0.005182932 0.002549102 -0.000291298 -0.005551349 0.003671670 -0.005775421 0.000498355 -0.003748884 0.007429098 -0.007838074 0.003719407 0.001501692 -0.005899248 -0.003894667 -0.001073001 0.000749980 -0.003522997 0.007837751 0.005320350 0.003128166 0.016631641 0.001707518 0.006523913 0.003929328 -0.001487309 0.003423908 -0.007130966 -0.001061391 0.002724227 -0.007755187 0.005345202 -0.005252521 -0.001671806 0.007282647 0.003364809 -0.001694571 0.001994841 -0.002915850 0.007416807 0.009630221 0.010952032 0.002346246 0.003819995 -0.007327032 -0.002232768 0.008682987 0.000162283 -0.000156045 -0.016631220 -0.007541682 0.002344639 -0.000050687 -0.005354504 0.017226878 -0.002024525 0.003597527 -0.006241936 -0.003911467 -0.002345039 0.003446778 -0.000300718 0.006716468 0.004648248 0.030561095 0.007760247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.789703766264 -542.789724161384 -0.000020395120 -542.789724059942 0.000000101443 -542.789724421742 -0.000000361801 -542.789724436174 -0.000000014431 -542.789724438698 -0.000000002524 -542.789724438727 -0.000000000029 -542.789724438727 0.000000000000 -542.789724439 8 5.399343611174e+02 -2.818611938860e+03 9.591823851198e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771527 -18.742186 -9.952569 -9.943052 -9.894700 -9.890947 -9.890596 -9.887628 -9.883788 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0.853914 0.856257 0.906882 0.942043 0.959242 0.962318 0.969575 0.979693 1.002019 1.004920 1.028751 1.040611 1.070749 1.082380 1.099391 1.116282 1.127445 1.133145 1.150503 1.153018 1.174588 1.201095 1.204589 1.236531 1.273418 1.294491 1.301325 1.378991 1.392638 1.456935 1.533138 1.693499 1.765000 22.443469 22.529812 22.586454 22.611398 22.623229 22.660679 22.669595 22.679070 22.696856 22.708664 41.502257 41.554348 29.118667 29.118095 15.959658 15.958880 15.957800 15.957311 15.957839 15.958359 15.958597 15.958265 15.957472 15.957355 2.425433 2.622255 1.339834 1.501253 1.435982 1.399251 1.544147 1.517015 1.342526 1.390765 1.500076 1.111629 1.453590 1.356439 1.096061 1.222055 1.164667 0.993989 1.144105 1.093228 1.170252 1.417833 1.182851 1.331090 1.463110 1.376681 1.169663 1.142877 1.246226 1.648173 1.641346 1.196203 1.801566 1.499024 2.016784 2.190902 1.581853 1.633819 1.318391 1.392998 1.048004 1.150704 0.992861 1.210609 1.241007 1.227532 1.393541 1.060744 1.164478 1.081100 1.359676 1.366085 1.186949 1.348315 1.271540 1.387549 1.393644 1.444623 1.257483 1.430767 1.333987 1.251824 1.313890 1.225732 1.302621 1.442106 1.782877 1.570902 1.515197 1.555645 1.559686 1.450457 1.393094 1.450336 1.408005 1.817175 1.652217 1.541877 1.562982 1.454509 2.029590 1.744259 2.330953 2.179499 2.388173 2.479796 2.458520 2.309146 2.123577 2.621808 2.023075 2.292969 2.071297 2.027809 2.053100 2.105554 2.380553 1.572537 1.810860 2.423782 2.338435 2.738184 2.748688 2.632746 3.068056 3.070008 2.987139 3.033848 3.053815 2.953223 2.890728 3.042433 2.945318 2.782018 3.029256 2.846760 2.721309 2.754313 2.605417 2.649071 2.785115 2.696866 2.686432 2.672563 2.647090 2.717618 2.685214 2.671726 2.900682 2.824604 2.756307 2.843152 2.899939 3.263011 4.644196 4.998042 57.419973 57.418213 57.412562 57.409899 57.404539 57.388892 57.382623 57.368743 57.382035 57.385672 105.848977 105.847116 5.399343611174D+02 PT1383.500S 2017-07-19T02:36:35.000+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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.429251 -0.436490 0.000170 -0.501203 -0.475865 -0.241722 -0.418401 -0.421595 -0.390195 -0.100645 -0.386589 -0.709475 0.247442 0.206882 0.209029 0.248691 0.189951 0.218376 0.201055 0.200085 0.198392 0.203548 0.203090 0.192969 0.202492 0.230552 0.213951 0.347075 0.337473 0.213424 0.247294 0.199491 0.00000 -9.89095 -9.89060 -9.88763 -9.88379 -9.88130 -9.87637 -9.87628 -0.94035 -0.90624 -0.74960 -0.71092 -0.67828 -0.66008 -0.62785 -0.57310 -0.54052 -0.53277 -0.50352 -0.48682 -0.46649 -0.43960 -0.41613 -0.40940 -0.38665 -0.37925 -0.37545 -0.37015 -0.35786 -0.33410 -0.32415 -0.32178 -0.31131 -0.30769 -0.29732 -0.29152 -0.28398 -0.28004 -0.27381 -0.26410 -0.26007 -0.25021 -0.23110 -0.20354 0.02712 0.07233 0.08045 0.09229 0.10019 0.10541 0.11029 0.11388 0.12407 0.12883 0.13687 0.14103 0.14679 0.15915 0.16702 0.17724 0.18209 0.18433 0.18716 0.19457 0.19577 0.20036 0.20252 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77153 -18.74219 -9.95257 -9.94305 -9.89470 -9.89095 -9.89060 -9.88763 -9.88379 -9.88130 -9.87637 -9.87628 -0.94035 -0.90624 -0.74960 -0.71092 -0.67828 -0.66008 -0.62785 -0.57310 -0.54052 -0.53277 -0.50352 -0.48682 -0.46649 -0.43960 -0.41613 -0.40940 -0.38665 -0.37925 -0.37545 -0.37015 -0.35786 -0.33410 -0.32415 -0.32178 -0.31131 -0.30769 -0.29732 -0.29152 -0.28398 -0.28004 -0.27381 -0.26410 -0.26007 -0.25021 -0.23110 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85945 0.94279 0.92702 1.09028 1.13523 1.21293 0.30874 0.39329 0.45301 1.13238 0.85945 0.94299 0.93397 1.15428 1.21572 1.05756 0.43758 0.45048 0.28468 1.17432 0.81409 0.72371 0.55690 0.85954 0.86493 0.89698 -0.00317 0.01108 0.11576 1.17430 0.81422 0.72048 0.64308 0.88390 0.88189 0.88998 0.12793 0.15555 0.18474 1.17428 0.81419 0.72066 0.64344 0.85672 0.89339 0.91008 0.05613 0.17000 0.21168 1.17447 0.81394 0.73734 0.60460 0.89659 0.78229 0.85487 0.08061 0.08140 0.11696 1.17431 0.81424 0.72265 0.63005 0.85552 0.88715 0.90832 0.06502 0.15006 0.19329 1.17430 0.81424 0.72190 0.63026 0.88214 0.87960 0.89171 0.12801 0.10815 0.17636 1.17431 0.81428 0.72371 0.62280 0.88529 0.86637 0.89934 0.14004 0.08143 0.17606 1.17450 0.81401 0.74069 0.58755 0.77040 0.84216 0.91274 0.00841 0.06371 0.21482 1.17426 0.81424 0.72568 0.60438 0.88904 0.90521 0.87586 0.11138 0.14128 0.13062 1.17424 0.81436 0.72353 0.69206 0.88715 0.90127 0.91656 0.17373 0.20250 0.21751 0.51467 0.25443 0.51287 0.29295 0.51743 0.28154 0.51251 0.23732 0.51315 0.30969 0.51614 0.29859 0.51505 0.28869 0.51338 0.29313 0.51341 0.29318 0.51510 0.28671 0.51538 0.28550 0.51340 0.30021 0.51781 0.27493 0.50984 0.26365 0.51403 0.27808 0.47696 0.17002 0.48816 0.16838 0.51110 0.27440 0.50861 0.24374 0.51124 0.29182 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.455097 -0.469081 -0.014130 -0.476049 -0.450577 -0.143079 -0.400605 -0.406674 -0.383627 -0.128995 -0.371945 -0.702935 0.230904 0.194182 0.201028 0.250171 0.177155 0.185267 0.196263 0.193493 0.193416 0.198187 0.199125 0.186392 0.207260 0.226507 0.207891 0.353012 0.343460 0.214501 0.247645 0.196936 0.00000 8.63772702e-02 5.63465341e-01 8.09239561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2195 1.4322 2.0569 2.5160 -78.5619 -78.7230 -71.4727 0.7065 -3.2775 -3.6258 -2.3094 -2.4705 4.7799 0.7065 -3.2775 -3.6258 14.0338 -3.8553 15.4610 -6.1732 -8.0667 7.0902 -13.7008 -5.3807 7.3776 4.7674 -2820.6159 -755.0687 -275.6408 29.2234 -25.4364 37.7893 5.6205 -36.3155 -7.2798 -559.8524 -463.8433 -168.0553 -10.7179 -10.9161 18.8618 0 -542.7897244 7.953E-9 3.517E-5 -1.7169751,-1.8367388,3.5537139,0.5252526,-2.4367059,-2.6956999 C01 [X(C10H20O2)] 0.0863773 0.5634653 0.8092396 @ 0.000023752 0.000001912 -0.000054905 -0.000016521 -0.000042277 -0.000044576 0.000070841 -0.000105171 0.000020627 0.000025641 0.000057898 -0.000020955 0.000030815 0.000006756 -0.000062628 0.000023449 0.000078603 -0.000091187 0.000008741 -0.000017692 0.000018029 -0.000020482 -0.000030617 0.000021438 -0.000002102 -0.000002736 -0.000005634 -0.000020970 0.000036618 0.000014569 -0.000156487 0.000081456 -0.000002812 0.000011994 -0.000006574 -0.000066934 -0.000034420 0.000022366 -0.000015910 0.000002473 -0.000014104 0.000016942 -0.000011644 -0.000015739 0.000006356 -0.000016276 0.000010158 0.000017779 -0.000014352 0.000009417 0.000019097 -0.000018916 -0.000025570 0.000085027 -0.000002514 -0.000006770 -0.000005397 0.000007148 -0.000010029 -0.000007031 -0.000002998 0.000003961 0.000003465 -0.000001505 -0.000006097 -0.000017775 0.000003157 -0.000007325 0.000007335 -0.000007078 -0.000015327 -0.000004040 0.000028962 -0.000017527 0.000012633 0.000032636 -0.000001880 0.000006728 0.000062104 -0.000000478 -0.000008630 -0.000041886 -0.000004622 0.000013327 -0.000006668 0.000008754 0.000071559 0.000018739 0.000011965 0.000030968 0.000018870 0.000003698 0.000020029 0.000005498 -0.000003027 0.000022506 152.1058 AuxInfo=1/0/N:12,11,9,7,8,4,5,3,10,6,2,1/E:(4,5)(6,7)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s6;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000144408 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,9,7,8,4,5,3,10,6,2,1/E:(4,5)(6,7)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s6;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15096.inp" -scrdir="/scratch/" chk=000144408-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 000144408 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000224 0.000059 0.020303 0.007671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.206725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.7054613052 160 368 160 48 48 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 0 152.1058 AuxInfo=1/0/N:12,11,9,7,8,4,5,3,10,6,2,1/E:(4,5)(6,7)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s6;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747617 0.000000 2.434903 3.875200 0.000000 3.834882 4.505602 1.551823 0.000000 2.890503 4.971738 1.551471 2.547679 0.000000 1.471186 2.447316 1.542222 2.570645 2.535613 0.000000 4.999269 6.003012 2.564873 1.548621 2.977474 3.943688 0.000000 4.312985 6.357247 2.564170 2.985598 1.545269 3.919366 2.550015 0.000000 5.234739 6.762082 3.004980 2.562818 2.552692 4.430445 1.547156 1.546791 0.000000 2.456221 1.496412 2.629910 3.113706 3.970048 1.554234 4.572608 5.191047 5.455677 0.000000 3.062083 2.422167 3.168874 3.687030 4.604374 2.604594 4.865891 5.587556 5.899891 1.535044 0.000000 4.449216 2.932291 4.618210 4.847105 6.100573 3.974379 5.999528 7.045552 7.200186 2.564894 1.542197 0.000000 2.630701 4.166209 1.110248 2.178356 2.164300 2.154425 2.819215 2.803325 3.378509 2.889082 2.853105 4.325363 0.000000 4.145181 4.590420 2.184130 1.111351 2.827996 2.789681 2.182619 3.402407 2.847282 3.391564 4.324061 5.395777 3.093620 0.000000 4.158754 4.225786 2.203105 1.108148 3.517087 2.834137 2.181224 3.989091 3.514419 2.778264 3.135841 4.047946 2.519053 1.782388 0.000000 2.485432 4.998970 2.178622 3.500745 1.104139 2.737051 3.984341 2.198148 3.517714 4.217849 4.751544 6.286339 2.483913 3.824958 4.352795 0.000000 3.259102 5.070183 2.180137 2.816495 1.111789 2.758186 3.377803 2.179698 2.824622 4.221458 5.159221 6.587450 3.081245 2.641447 3.835029 1.779731 0.000000 2.119630 2.692899 2.170583 2.836822 2.743876 1.119810 4.242878 4.182867 4.568722 2.163128 3.528179 4.727425 3.074865 2.597868 3.233246 3.049154 2.493774 0.000000 5.939233 6.613486 3.522224 2.188959 3.981420 4.751741 1.107694 3.513255 2.193401 5.188598 5.512344 6.459851 3.829888 2.499398 2.512802 5.030566 4.200455 4.927861 0.000000 5.163359 6.238447 2.844154 2.179449 3.394514 4.271953 1.110004 2.831188 2.178319 4.763475 4.700948 5.798578 2.646080 3.093534 2.487413 4.226639 4.066285 4.814899 1.779503 0.000000 4.467649 6.591749 2.841683 3.398470 2.180346 4.245960 2.833669 1.109996 2.180976 5.382175 5.472459 6.916437 2.626422 4.084032 4.222318 2.514698 3.094604 4.757468 3.845241 2.662949 0.000000 4.935996 7.158113 3.521948 3.991047 2.187114 4.718242 3.512304 1.107450 2.191591 6.103557 6.579556 8.066286 3.810396 4.229904 5.038020 2.537206 2.503381 4.840433 4.357976 3.841276 1.778921 0.000000 6.224562 7.806718 4.008206 3.521136 3.515929 5.484388 2.190502 2.195089 1.107535 6.461372 6.768799 8.030971 4.199805 3.855256 4.349719 4.366069 3.838109 5.671534 2.535791 2.496089 2.504463 2.540623 0.000000 5.519119 6.904285 3.419636 2.846710 2.832137 4.626169 2.180641 2.179324 1.110172 5.700477 6.394134 7.665810 4.067050 2.681265 3.848427 3.840645 2.650376 4.490732 2.502908 3.091655 3.092819 2.499805 1.780775 0.000000 3.414113 2.134367 2.959978 2.864518 4.340997 2.194655 4.346417 5.433605 5.386760 1.110241 2.181788 2.797377 3.383468 2.953278 2.315804 4.822521 4.446639 2.442293 4.743332 4.664900 5.730536 6.378249 6.378510 5.522031 0.000000 2.692108 2.652429 3.425920 4.316418 4.648719 2.806661 5.411600 5.672838 6.253054 2.157931 1.106319 2.189544 2.940220 4.996069 3.971593 4.538815 5.300167 3.819539 6.196892 5.165942 5.447849 6.585083 7.103491 6.809334 3.084810 0.000000 3.463603 3.386945 2.816829 3.130319 4.291562 2.836842 4.063768 5.007752 5.194705 2.157174 1.107095 2.180778 2.290179 3.973166 2.531773 4.579876 4.973638 3.815977 4.700539 3.743568 4.789135 6.061206 5.964834 5.810171 2.528036 1.775839 0.000000 0.996700 2.148680 3.268682 4.526178 3.846588 1.985240 5.812629 5.295891 6.153523 2.420357 3.053928 4.209677 3.451920 4.754380 4.685516 3.447517 4.092382 2.454515 6.689810 5.981411 5.454238 5.912582 7.165184 6.386105 3.435788 2.618945 3.740713 0.000000 3.192302 0.991294 4.194327 4.674881 5.158248 2.729738 6.217238 6.587109 6.905301 2.046062 3.276257 3.721018 4.703720 4.519232 4.471476 5.259643 5.040277 2.552458 6.747798 6.612134 6.973243 7.324261 7.985389 6.888032 2.309529 3.607377 4.142163 2.626117 0.000000 5.108481 3.914672 5.251521 5.516011 6.709435 4.791152 6.488050 7.522152 7.711313 3.521988 2.194096 1.105267 4.747651 6.200306 4.702760 6.838167 7.323062 5.654154 6.958471 6.106645 7.237689 8.555415 8.449980 8.295365 3.819251 2.522295 2.535013 4.912509 4.764265 0.000000 4.570981 2.576124 5.205189 5.558028 6.610415 4.265659 6.837767 7.712144 7.956371 2.812155 2.187037 1.102852 5.027362 5.967845 4.835675 6.697618 6.997400 4.887776 7.319692 6.731609 7.652184 8.679799 8.852619 8.337739 3.127285 2.556602 3.098727 4.095495 3.324613 1.791004 0.000000 5.085552 3.378220 4.841011 4.714237 6.378408 4.315222 5.834432 7.241821 7.160972 2.853195 2.200984 1.107185 4.678431 5.170842 3.762010 6.737470 6.776504 4.924472 6.111434 5.706672 7.193831 8.295485 7.968492 7.558374 2.633945 3.115446 2.534841 4.916956 3.956717 1.786649 1.787934 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:12,11,9,7,8,4,5,3,10,6,2,1/E:(4,5)(6,7)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s6;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6023450 0.4865981 0.4184835 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= 6328 NPrTT= 31188 LenC2= 5995 LenP2D= 20344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.32D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.460301228705 -542.530996127406 -0.070694898701 -542.778303229061 -0.247307101655 -542.784962113237 -0.006658884176 -542.789287186326 -0.004325073089 -542.789367517221 -0.000080330895 -542.789377561471 -0.000010044250 -542.789750330516 -0.000372769045 -542.789750660581 -0.000000330065 -542.789750878655 -0.000000218074 -542.789750986621 -0.000000107966 -542.789750989635 -0.000000003014 -542.789750989778 -0.000000000143 -542.789750989797 -0.000000000019 -542.789750989782 0.000000000015 -542.789750990 15 5.399341965625e+02 -2.818611702304e+03 9.591822934466e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049456. 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= 12880 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= 5.43D-15 1.01D-09 XBig12= 9.63D+01 1.66D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 6.35D+00 3.05D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.41D-02 9.02D-03. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 1.80D-06 9.59D-05. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 6.72D-11 1.22D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 3.65D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.436 0.235 107.594 -1.002 0.108 97.876 176.769 4.297 169.981 -0.791 1.003 172.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1380.200S 2017-07-19T02:42:27.000+02:00 -18.77152 -18.74219 -9.95257 -9.94306 -9.89471 -9.89095 -9.89060 -9.88763 -9.88379 -9.88130 -9.87637 -9.87628 -0.94035 -0.90625 -0.74961 -0.71092 -0.67828 -0.66008 -0.62785 -0.57310 -0.54053 -0.53277 -0.50352 -0.48682 -0.46649 -0.43960 -0.41613 -0.40941 -0.38665 -0.37926 -0.37545 -0.37015 -0.35786 -0.33410 -0.32416 -0.32178 -0.31131 -0.30769 -0.29732 -0.29152 -0.28398 -0.28004 -0.27382 -0.26410 -0.26007 -0.25021 -0.23110 -0.20354 0.02712 0.07232 0.08045 0.09229 0.10019 0.10541 0.11029 0.11388 0.12407 0.12883 0.13686 0.14103 0.14679 0.15914 0.16702 0.17724 0.18209 0.18433 0.18716 0.19457 0.19577 0.20036 0.20252 0.21124 0.21444 0.21864 0.22186 0.22827 0.23762 0.25535 0.26621 0.27730 0.28838 0.29563 0.29639 0.30611 0.31399 0.32914 0.33873 0.34573 0.36226 0.37233 0.37675 0.38397 0.39154 0.41249 0.42925 0.44069 0.45282 0.46049 0.48129 0.49062 0.50515 0.50922 0.53145 0.53808 0.54892 0.57947 0.61245 0.62503 0.69716 0.71551 0.72626 0.74845 0.79593 0.81498 0.81658 0.85391 0.85626 0.90688 0.94204 0.95924 0.96232 0.96957 0.97969 1.00201 1.00492 1.02875 1.04061 1.07074 1.08238 1.09939 1.11628 1.12744 1.13314 1.15050 1.15302 1.17459 1.20109 1.20459 1.23653 1.27341 1.29450 1.30132 1.37899 1.39264 1.45694 1.53314 1.69350 1.76500 22.44347 22.52981 22.58645 22.61140 22.62323 22.66068 22.66959 22.67907 22.69685 22.70866 41.50226 41.55434 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.455083 -0.469082 -0.013997 -0.475935 -0.450823 -0.143233 -0.400852 -0.406558 -0.383508 -0.128975 -0.371897 -0.702931 0.230854 0.194175 0.201012 0.250214 0.177220 0.185299 0.196295 0.193549 0.193403 0.198175 0.199104 0.186368 0.207287 0.226502 0.207871 0.353015 0.343458 0.214497 0.247641 0.196933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.102068 -0.125623 0.216857 -0.080748 -0.023388 0.042066 -0.011007 -0.014980 0.001964 0.078312 0.062477 -0.043860 0.00000 8.68557943e-02 5.31537245e-01 8.30502314e-01 1.30435868e+02 2.35147946e-01 1.07593659e+02 -1.00240941e+00 1.08148594e-01 9.78761999e+01 -32.4030 -9.2369 -0.0006 -0.0006 -0.0003 16.0555 53.3192 64.6935 88.1077 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 53.1563 64.5615 87.7106 125.2939 128.9646 191.1098 216.9602 223.6493 257.3387 286.2458 295.5592 308.6100 311.7569 373.9329 427.0616 430.4939 462.3731 479.5867 561.6626 569.4851 685.7993 759.9616 782.5839 792.2570 823.0012 842.6986 882.8063 892.4684 907.8317 914.7492 934.4598 968.2749 1037.4648 1047.9836 1055.3359 1064.6101 1072.8008 1076.8571 1090.5942 1097.2757 1113.7934 1135.7401 1184.6060 1202.2830 1223.4374 1248.6175 1255.9611 1259.0497 1274.2717 1281.7641 1296.3668 1303.2253 1311.4062 1327.3283 1330.6243 1333.6058 1339.7827 1343.3552 1354.0801 1384.8125 1391.0019 1401.4298 1455.8679 1461.7292 1463.2086 1463.9454 1470.1764 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