Gaussian 09 GINC-KIMIK2026 CBGUSER 000170609 EM64L-G09RevD.01 6-Sep-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 168.10519999999997 0 1 AuxInfo=1/0/N:10,8,6,4,5,7,9,13,12,11,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s1;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19928.inp" -scrdir="/scratch/" chk=000170609.chk nprocshared=4 mem=7GB #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 000170609 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 16 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 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 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 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 11 12 11 13 33 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 13 29 30 31 32 1.366 1.4314 1.2234 1.4225 0.9727 1.5301 1.5297 1.0967 1.0969 1.5319 1.0968 1.0966 1.5283 1.0969 1.0968 1.5286 1.0973 1.0973 1.5203 1.0963 1.0962 1.5127 1.0961 1.0959 1.0946 1.0947 1.0945 1.5165 1.0954 1.0962 1.0944 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 26 26 27 1 1 2 1 1 1 13 13 29 3 3 3 12 12 31 1 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 12 12 12 12 12 12 13 13 13 13 13 13 12 33 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 2 9 9 13 29 30 29 30 30 12 31 32 31 32 32 115.516 107.4679 111.3246 109.6392 109.4913 109.6386 109.4952 107.1583 111.2407 109.6293 109.6931 109.3922 109.5993 107.1972 111.3368 109.5112 109.632 109.4924 109.6535 107.1194 112.4525 109.6858 109.3357 109.2515 109.471 106.4651 111.4958 109.8879 109.8443 109.0624 109.2357 107.2122 113.198 109.3464 109.4749 107.8153 108.0928 108.8155 110.9945 111.009 110.2572 108.3138 108.0793 108.0808 125.8561 108.9383 125.1896 109.0438 109.7654 108.4844 110.0057 109.7158 109.7998 109.0464 107.7524 108.6493 111.1644 111.0885 109.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 33 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 1 1 1 29 29 29 30 30 30 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 12 12 12 13 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 9 13 29 30 12 31 32 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 3 31 32 3 31 32 3 31 32 0.004 -178.5999 179.9982 59.4265 -60.5499 -58.0319 62.7371 -179.2473 178.6493 57.5286 -59.9269 -59.8586 179.0206 61.5651 57.4371 -63.6836 178.8609 -178.6417 -57.4119 59.8442 59.8659 -178.9043 -61.6481 -57.4318 63.798 -178.9458 -178.8515 -57.0654 59.3297 -57.592 64.1941 -179.4107 59.6699 -178.544 -62.1488 178.6237 57.5765 -60.1402 57.3828 -63.6643 178.6189 -59.8748 179.078 61.3613 -177.0819 -56.8666 62.2591 60.8854 -178.8993 -59.7736 -55.3401 64.8752 -175.9991 60.1868 -60.3379 179.9189 -178.2857 61.1896 -58.5536 -61.403 178.0723 58.3291 178.9786 0.3632 57.8946 -120.7208 -59.5816 121.803 59.1245 -59.5318 178.8413 179.5487 60.8923 -60.7346 -59.5602 -178.2166 60.1565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5837 LenP2D= 18818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.62D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00205 0.00246 0.00353 0.00368 0.00385 0.00407 0.00491 0.00513 0.01046 0.02124 0.03455 0.03482 0.03493 0.03530 0.03548 0.03621 0.04435 0.04647 0.04815 0.04819 0.04825 0.04864 0.05046 0.05161 0.05525 0.05545 0.05611 0.05911 0.06278 0.08282 0.08369 0.08448 0.08450 0.08470 0.09491 0.10838 0.11895 0.12156 0.12222 0.12279 0.12284 0.12301 0.13198 0.13323 0.13827 0.15994 0.16000 0.16073 0.17069 0.20941 0.21756 0.21814 0.21905 0.21909 0.21992 0.22203 0.22699 0.23635 0.25148 0.25559 0.28898 0.29311 0.29433 0.29526 0.29594 0.30016 0.30640 0.31173 0.33806 0.33946 0.33956 0.34027 0.34033 0.34036 0.34044 0.34052 0.34063 0.34078 0.34096 0.34101 0.34133 0.34179 0.34280 0.34284 0.34318 0.34780 0.35312 0.36180 0.44010 0.50227 0.53561 0.87829 RFO step: Lambda=-1.51185957D-09. 1 2 3 0.00143576 0.00000142 0.00000000 0.00000077 0.00000005 0.00000005 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 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 2.65638 2.82769 2.36239 2.76893 1.87382 2.92022 2.91985 2.09777 2.09772 2.91816 2.09843 2.09868 2.92129 2.09834 2.09837 2.91202 2.09235 2.09120 2.91749 2.09614 2.09627 2.87116 2.09530 2.09222 2.09107 2.09112 2.08927 2.88277 2.08880 2.08659 2.09781 2.08450 2.02789 1.87708 1.97896 1.90592 1.90704 1.90659 1.90762 1.85351 1.96850 1.90581 1.90512 1.91471 1.91114 1.85509 1.97597 1.91020 1.90853 1.90582 1.90532 1.85402 1.96003 1.91630 1.91788 1.90923 1.90752 1.84958 1.97274 1.90506 1.90425 1.91223 1.91173 1.85404 1.97311 1.92984 1.93998 1.88051 1.89173 1.84304 1.93710 1.93801 1.94647 1.87759 1.88105 1.88078 2.13550 1.92938 2.21824 1.84021 1.90702 1.89222 1.96442 1.95204 1.90541 1.95392 1.94046 1.84062 1.91447 1.91354 1.89881 -0.00596 -3.13627 3.07215 0.95686 -1.11806 -0.96465 1.18347 -3.04457 -3.12165 1.02802 -0.99318 -0.99135 -3.12487 1.13712 1.02909 -1.10443 -3.12562 -3.14052 -1.01015 1.01413 1.01273 -3.14008 -1.11580 -1.00840 1.12197 -3.13693 -3.13427 -1.00602 1.02173 -1.00577 1.12249 -3.13295 1.02384 -3.13110 -1.10335 -3.13222 1.01829 -1.00076 1.01815 -1.11453 -3.13358 -1.00189 -3.13457 1.12957 -3.09455 -0.98451 1.05661 1.05637 -3.11678 -1.07566 -0.96147 1.14857 -3.09351 1.04140 -1.04623 3.13904 -3.11313 1.08243 -1.01549 -1.08586 3.10970 1.01177 -3.04126 0.11227 1.10412 -2.02553 -0.88245 2.27109 1.11000 -1.05275 -3.13679 -3.09570 1.02474 -1.05930 -0.94305 -3.10580 1.09335 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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-0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00030 -0.00045 0.00022 0.00021 0.00023 0.00016 0.00017 0.00016 -0.00030 -0.00025 -0.00024 -0.00028 -0.00023 -0.00022 -0.00027 -0.00023 -0.00021 0.00008 0.00007 0.00005 0.00005 0.00004 0.00002 0.00006 0.00004 0.00003 0.00006 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00096 -0.00069 -0.00075 -0.00095 -0.00069 -0.00075 -0.00096 -0.00070 -0.00076 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 -0.00205 -0.00221 -0.00233 -0.00249 -0.00226 -0.00243 -0.00011 -0.00010 -0.00009 -0.00007 -0.00005 -0.00005 -0.00015 -0.00013 -0.00013 2.65640 2.82761 2.36239 2.76894 1.87382 2.92021 2.91985 2.09777 2.09772 2.91815 2.09843 2.09868 2.92128 2.09834 2.09837 2.91200 2.09234 2.09122 2.91749 2.09615 2.09628 2.87112 2.09527 2.09227 2.09107 2.09112 2.08927 2.88278 2.08881 2.08660 2.09781 2.08450 2.02792 1.87708 1.97894 1.90596 1.90703 1.90659 1.90761 1.85351 1.96853 1.90580 1.90513 1.91466 1.91117 1.85507 1.97598 1.91018 1.90854 1.90582 1.90533 1.85401 1.96000 1.91632 1.91787 1.90922 1.90756 1.84957 1.97273 1.90506 1.90427 1.91222 1.91174 1.85403 1.97316 1.92997 1.93985 1.88061 1.89162 1.84299 1.93710 1.93800 1.94647 1.87759 1.88105 1.88079 2.13550 1.92937 2.21825 1.84023 1.90705 1.89225 1.96440 1.95202 1.90537 1.95393 1.94044 1.84063 1.91448 1.91352 1.89881 -0.00625 -3.13672 3.07238 0.95707 -1.11783 -0.96449 1.18363 -3.04441 -3.12195 1.02776 -0.99342 -0.99164 -3.12510 1.13690 1.02882 -1.10465 -3.12583 -3.14044 -1.01008 1.01418 1.01278 -3.14004 -1.11578 -1.00835 1.12202 -3.13691 -3.13422 -1.00598 1.02176 -1.00574 1.12250 -3.13294 1.02384 -3.13111 -1.10337 -3.13228 1.01824 -1.00081 1.01811 -1.11456 -3.13361 -1.00192 -3.13459 1.12955 -3.09550 -0.98520 1.05586 1.05541 -3.11747 -1.07641 -0.96244 1.14787 -3.09426 1.04151 -1.04611 3.13916 -3.11302 1.08254 -1.01538 -1.08577 3.10979 1.01187 -3.04331 0.11006 1.10179 -2.02802 -0.88471 2.26866 1.10989 -1.05285 -3.13688 -3.09576 1.02469 -1.05935 -0.94320 -3.10593 1.09322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.006395 0.001436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.214210e-09 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 11 12 11 13 33 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 13 29 30 31 32 1.4057 1.4963 1.2501 1.4653 0.9916 1.5453 1.5451 1.1101 1.1101 1.5442 1.1104 1.1106 1.5459 1.1104 1.1104 1.541 1.1072 1.1066 1.5439 1.1092 1.1093 1.5194 1.1088 1.1072 1.1065 1.1066 1.1056 1.5255 1.1053 1.1042 1.1101 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 26 26 27 1 1 2 1 1 1 13 13 29 3 3 3 12 12 31 1 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 12 12 12 12 12 12 13 13 13 13 13 13 12 33 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 2 9 9 13 29 30 29 30 30 12 31 32 31 32 32 116.1894 107.5486 113.3862 109.2014 109.2653 109.2393 109.2987 106.1985 112.7866 109.1948 109.1555 109.7046 109.5003 106.2886 113.2147 109.4464 109.3508 109.1953 109.167 106.2276 112.3013 109.7961 109.8866 109.391 109.2929 105.973 113.0294 109.1517 109.1056 109.5627 109.5342 106.2287 113.0507 110.5715 111.1525 107.745 108.3881 105.5983 110.9874 111.0399 111.5245 107.5778 107.7762 107.761 122.3554 110.5454 127.0955 105.4361 109.2644 108.4163 112.5527 111.8434 109.1718 111.9515 111.1803 105.4599 109.6911 109.6377 108.7938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 33 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 1 1 1 29 29 29 30 30 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 11 12 12 12 13 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 9 13 29 30 12 31 32 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 3 31 32 3 31 32 3 31 -0.3413 -179.6953 176.0214 54.8238 -64.0599 -55.2702 67.8076 -174.4409 -178.8574 58.9011 -56.9049 -56.8004 -179.0419 65.1522 58.9625 -63.279 -179.0849 -179.9388 -57.8772 58.1054 58.0253 -179.9132 -63.9306 -57.7772 64.2843 -179.7331 -179.5806 -57.6408 58.5408 -57.6261 64.3137 -179.5046 58.6615 -179.3987 -63.2171 -179.4628 58.3439 -57.3391 58.3355 -63.8579 -179.5408 -57.4041 -179.5975 64.7195 -177.3044 -56.408 60.5391 60.5255 -178.5781 -61.631 -55.0884 65.808 -177.2449 59.6678 -59.9444 179.8535 -178.3693 62.0186 -58.1835 -62.2154 178.1724 57.9703 -174.2516 6.4326 63.2613 -116.0545 -50.5604 130.1238 63.5981 -60.3181 -179.7246 -177.3705 58.7133 -60.6932 -54.0329 -177.9492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,8,6,4,5,7,9,13,12,11,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s1;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306592 0.000000 2.786213 4.771322 0.000000 6.205849 5.244328 8.719164 0.000000 4.887282 4.367531 7.326621 1.530131 0.000000 7.413799 6.696243 9.805896 1.529716 2.526600 0.000000 3.717190 2.848849 6.313436 2.527123 1.531882 3.887713 0.000000 8.714705 7.722433 11.169903 2.525290 3.885446 1.528322 5.051963 0.000000 2.344215 2.432719 4.872854 3.897129 2.543989 5.070114 1.528595 6.386041 0.000000 9.932710 9.122264 12.291201 3.878292 5.046022 2.519884 6.367193 1.520280 7.588636 0.000000 1.365953 1.223431 4.059247 5.065961 3.900121 6.388165 2.539012 7.590966 1.512709 8.889762 0.000000 1.431442 2.715839 2.393964 7.426736 6.199264 8.714784 4.901392 9.951389 3.678314 11.227637 2.366301 0.000000 2.401108 4.207991 1.422481 8.605358 7.262958 9.787190 6.115681 11.110357 4.727924 12.305242 3.664988 1.516478 0.000000 6.391508 5.201128 9.050212 1.096704 2.161497 2.161125 2.764986 2.764248 4.194017 4.181116 5.187127 7.518847 8.765337 0.000000 6.382101 5.212221 8.816790 1.096871 2.159732 2.159417 2.743442 2.742726 4.166621 4.151538 5.178468 7.526363 8.768019 1.765121 0.000000 5.016590 4.814300 7.172681 2.161448 1.096809 2.746545 2.159954 4.162104 2.765714 5.144902 4.194016 6.380476 7.322637 3.067257 2.513477 0.000000 5.006179 4.772702 7.440031 2.162139 1.096644 2.766559 2.162480 4.189982 2.785142 5.189383 4.178540 6.346946 7.298365 2.502482 3.066480 1.765465 0.000000 7.482576 6.980753 9.673451 2.159660 2.743724 1.096922 4.162271 2.158195 5.169332 2.739122 6.555633 8.827246 9.813623 3.065968 2.512236 2.506393 3.083391 0.000000 7.512804 6.985358 9.911694 2.161134 2.764931 1.096829 4.191242 2.160183 5.213074 2.761305 6.580781 8.841161 9.834799 2.501822 3.065835 3.084489 2.551459 1.764821 0.000000 4.035672 2.820065 6.477404 2.744185 2.164091 4.162717 1.097323 5.146516 2.155649 6.519538 2.790393 5.081024 6.371625 3.079410 2.502815 2.518056 3.069039 4.345060 4.710175 0.000000 4.002003 2.744476 6.748928 2.756786 2.159602 4.182873 1.097308 5.182864 2.158449 6.564906 2.751122 5.022076 6.323231 2.540083 3.072184 3.064242 2.502273 4.702470 4.383890 1.758056 0.000000 8.829245 7.688966 11.234100 2.749349 4.166648 2.162791 5.153981 1.096325 6.543522 2.145198 7.654952 10.013511 11.224282 3.086956 2.509893 4.348974 4.714196 2.515325 3.068054 5.012323 5.347694 0.000000 8.873229 7.718858 11.455503 2.769029 4.193599 2.162162 5.197974 1.096225 6.594980 2.147342 7.697643 10.046624 11.260861 2.554980 3.086535 4.713345 4.393088 3.066148 2.501833 5.355295 5.094583 1.764908 0.000000 2.564290 3.110166 5.017182 4.185719 2.758211 5.188932 2.155971 6.576747 1.096120 7.682193 2.122348 3.914834 4.767978 4.389571 4.700745 3.067059 2.547657 5.344204 5.098342 3.060005 2.515462 6.905906 6.731175 0.000000 2.581624 3.118703 4.616950 4.203289 2.802772 5.214758 2.157421 6.580416 1.095859 7.685254 2.125753 3.943437 4.798698 4.740217 4.360101 2.575892 3.162776 5.080465 5.433780 2.480207 3.062114 6.671619 6.957981 1.782473 0.000000 10.053680 9.382069 12.421805 4.206010 5.211889 2.781144 6.600769 2.168406 7.730273 1.094649 9.075380 11.373463 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2.818464 2.184957 4.257381 2.792208 5.287488 4.225598 6.498226 7.379867 3.094379 2.528400 0.000000 5.106846 4.825227 7.629853 2.178909 1.110575 2.802276 2.182420 4.247105 2.797254 5.266263 4.199957 6.505942 7.405656 2.539711 3.094703 1.777142 0.000000 7.631074 7.153605 9.887429 2.182376 2.814318 1.110394 4.258414 2.179788 5.270172 2.806960 6.666884 9.031953 9.958916 3.096886 2.539289 2.593776 3.123070 0.000000 7.639349 7.077404 10.123419 2.181149 2.814601 1.110408 4.246098 2.179430 5.264500 2.799202 6.637079 9.023195 9.966531 2.534592 3.096543 3.150257 2.576399 1.776262 0.000000 4.063138 2.909959 6.571838 2.804491 2.183734 4.255486 1.107223 5.277055 2.175664 6.688268 2.806402 5.148702 6.401305 3.107705 2.582951 2.548485 3.099385 4.466039 4.787653 0.000000 4.090799 2.765860 6.923356 2.812704 2.184444 4.249734 1.106617 5.277042 2.173946 6.677606 2.762524 5.151563 6.421548 2.572510 3.147524 3.101416 2.539180 4.793367 4.435608 1.767738 0.000000 9.005446 7.899712 11.465822 2.810187 4.251498 2.178359 5.275475 1.109232 6.670838 2.181916 7.799482 10.239572 11.400689 3.136548 2.580764 4.442593 4.780675 2.530693 3.093342 5.163493 5.465320 0.000000 9.005065 7.820715 11.663332 2.801613 4.246153 2.177811 5.257237 1.109300 6.659507 2.181599 7.765623 10.223515 11.400102 2.572508 3.121000 4.785024 4.439596 3.093225 2.535503 5.434371 5.144926 1.774460 0.000000 2.668782 3.139007 5.220464 4.244593 2.794786 5.263979 2.191970 6.676500 1.108783 7.799972 2.136523 4.073829 4.867350 4.447404 4.781483 3.103908 2.570918 5.437305 5.147292 3.101256 2.559770 7.029118 6.801906 0.000000 2.580334 3.213480 4.709189 4.270925 2.835391 5.313589 2.198112 6.714885 1.107156 7.855014 2.143715 4.016712 4.796949 4.797364 4.454394 2.610589 3.171473 5.204313 5.502134 2.541559 3.103183 6.830755 7.054460 1.765042 0.000000 10.229708 9.528996 12.687013 4.280240 5.316439 2.843165 6.710534 2.198119 7.838432 1.106547 9.185731 11.601807 12.569807 4.464090 4.812768 5.510711 5.188420 3.170194 2.612031 7.069809 6.827440 3.108400 2.548452 7.759314 8.021959 0.000000 10.233019 9.596751 12.507712 4.288113 5.323591 2.846138 6.727509 2.198803 7.851058 1.106574 9.217299 11.618900 12.573409 4.815070 4.481002 5.217399 5.487935 2.623687 3.162223 6.864800 7.075806 2.548355 3.108646 7.963562 7.827836 1.785648 0.000000 11.049596 10.088698 13.527316 4.778849 6.098681 3.540126 7.350504 2.204175 8.650751 1.105595 9.900696 12.358260 13.439671 4.933039 4.937774 6.274787 6.256596 3.822902 3.815947 7.462120 7.454502 2.530508 2.528759 8.771926 8.820588 1.787118 1.786967 0.000000 2.133598 2.653992 3.449148 7.720436 6.554470 9.080244 5.178746 10.282191 4.113726 11.624171 2.705705 1.105345 2.200536 7.649075 7.875858 6.894660 6.655951 9.337946 9.147129 5.390693 5.078226 10.400535 10.220755 4.279640 4.591532 11.709493 11.870435 12.473597 0.000000 2.121843 2.771704 2.726147 7.725285 6.574161 9.099655 5.186403 10.290095 4.141254 11.645196 2.758903 1.104178 2.190844 7.848103 7.664041 6.689366 6.921077 9.194982 9.348688 5.082576 5.377635 10.244487 10.373515 4.667382 4.265923 11.874416 11.763867 12.487796 1.800729 0.000000 2.638147 4.595733 2.134178 8.750784 7.328449 9.877290 6.285965 11.272768 4.833776 12.433596 3.949254 2.168114 1.110111 8.886963 9.047273 7.404343 7.221724 9.939851 9.795258 6.684894 6.472425 11.503539 11.372476 4.655527 4.911361 12.405773 12.529940 13.402067 2.534739 3.101902 0.000000 3.379552 4.883740 2.055582 9.672211 8.345716 10.928505 7.113419 12.245842 5.783490 13.505393 4.585410 2.162160 1.103068 9.789837 9.793131 8.415469 8.429499 10.990915 10.988468 7.267469 7.275266 12.341193 12.331246 5.892992 5.835595 13.589814 13.601897 14.424055 2.542878 2.544333 1.799472 0.000000 2.457260 4.612722 0.991583 8.110715 6.674102 9.167173 5.762109 10.579266 4.314179 11.694999 3.734641 2.611795 2.001591 8.522313 8.215231 6.418434 6.819199 8.990764 9.273729 5.909017 6.329041 10.657169 10.890907 4.504118 3.864584 11.817365 11.604179 12.676027 3.645954 2.915861 2.432003 2.874277 0.000000 2.9902242 0.1583863 0.1528191 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5775 LenP2D= 18601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.81D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 159 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.540331543900 -617.671494424672 -0.131162880773 -617.790644228018 -0.119149803345 -616.950361993736 0.840282234281 -617.838173778828 -0.887811785091 -617.921055884020 -0.082882105192 -617.925363646573 -0.004307762553 -617.925705555530 -0.000341908957 -617.925737011274 -0.000031455743 -617.925578940921 0.000158070353 -617.925578609750 0.000000331171 -617.925579114587 -0.000000504837 -617.925579143332 -0.000000028745 -617.925579156457 -0.000000013125 -617.925579157199 -0.000000000742 -617.925579157183 0.000000000016 -617.925579157197 -0.000000000014 -617.925579157 17 6.157202110672e+02 -2.999999871753e+03 9.876502353059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.65630294e-01 3.36395418e-01 6.30629953e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 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 -0.003138981 0.021974301 0.005697890 -0.009043922 -0.038761539 -0.008071389 -0.019545008 0.015141544 -0.023238806 -0.001607430 0.010494223 0.002651823 -0.004885884 -0.008734343 -0.002942942 -0.000093923 -0.010597156 -0.002906201 -0.001990400 0.001007216 0.000771033 0.000644761 0.005447580 0.001485637 0.004542291 -0.005621451 -0.001699110 0.006648359 -0.001760452 -0.000550947 0.033489025 0.028633088 0.006131075 -0.029132209 -0.019070044 0.002718887 0.009507922 -0.002147669 0.008538813 0.000310785 -0.006535824 0.004274712 0.000009434 -0.003539169 -0.006826878 0.000596311 0.007124299 -0.004421257 0.000365378 0.003844914 0.007373569 -0.000225580 0.006609622 -0.004401184 0.000382469 0.003597411 0.007100214 0.000504730 -0.003245182 -0.005282623 -0.000246353 -0.005480443 0.003026419 -0.001677726 -0.004098242 -0.006673861 -0.000812329 -0.006888141 0.004047455 -0.001735337 0.006874436 0.004525721 -0.001546061 0.008374880 -0.001285884 0.001114869 0.003594198 0.006426190 0.000467984 0.006103647 -0.004088266 0.008124332 -0.001509668 -0.000794027 0.001008664 -0.008454691 0.002476894 -0.001940745 -0.004856817 -0.004165030 0.000083346 -0.003025280 0.014385600 -0.003911236 -0.002849706 -0.002466400 0.013732466 0.008354457 -0.001817125 0.038761539 0.009390473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.937966199427 -617.937995143057 -0.000028943630 -617.937994936639 0.000000206418 -617.937995240868 -0.000000304229 -617.937995238603 0.000000002266 -617.937995245542 -0.000000006939 -617.937995245576 -0.000000000034 -617.937995245584 -0.000000000008 -617.937995246 8 6.148292089972e+02 -2.972334066116e+03 9.744469304446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812344 -18.767004 -18.759728 -10.034252 -9.960962 -9.953779 -9.918616 -9.897301 -9.893549 -9.888583 -9.888044 -9.886848 -9.879291 -1.012213 -0.939709 -0.923933 -0.739584 -0.717777 -0.698697 -0.670778 -0.624247 -0.585026 -0.555224 -0.521981 -0.513595 -0.506403 -0.463201 -0.450327 -0.440075 -0.424563 -0.414433 -0.401460 -0.387790 -0.382766 -0.375143 -0.371655 -0.362268 -0.347659 -0.334035 -0.327648 -0.324884 -0.313802 -0.299714 -0.297441 -0.282166 -0.281274 -0.280638 -0.273783 -0.268243 -0.264356 -0.233487 -0.222210 -0.051197 0.027777 0.069813 0.075950 0.084840 0.090609 0.097507 0.109122 0.111801 0.119249 0.127504 0.136901 0.138881 0.148012 0.152677 0.160787 0.162416 0.167958 0.170499 0.179115 0.179779 0.186256 0.191189 0.194193 0.197484 0.202617 0.205849 0.217603 0.223029 0.239271 0.241243 0.245444 0.254922 0.260848 0.269061 0.279338 0.284922 0.300110 0.306243 0.310269 0.312520 0.314555 0.328132 0.332946 0.347180 0.357243 0.368812 0.374824 0.388234 0.397496 0.426603 0.433084 0.443547 0.445244 0.461590 0.478436 0.496452 0.503476 0.504199 0.521648 0.524379 0.562997 0.635984 0.646527 0.691075 0.715345 0.729094 0.749468 0.802477 0.828065 0.833465 0.848046 0.856942 0.880425 0.895553 0.920295 0.944764 0.956762 0.961548 0.981537 0.989588 0.997122 1.008325 1.011096 1.038456 1.059226 1.084146 1.086376 1.095994 1.100755 1.109670 1.143311 1.155253 1.158258 1.178240 1.191290 1.223815 1.229101 1.244666 1.319229 1.411918 1.518791 1.616258 1.641952 1.724463 22.397550 22.461739 22.507171 22.563943 22.579015 22.603957 22.638601 22.664362 22.676389 22.686506 41.471792 41.497674 41.533619 29.115935 29.117023 29.119194 15.957252 15.958426 15.959255 15.955813 15.958021 15.958132 15.958144 15.958961 15.958265 15.957723 2.483113 2.681435 2.682503 1.387327 1.431112 1.561163 1.456146 1.489253 1.618027 1.521181 1.380371 1.241757 1.578701 1.420663 1.347921 1.155874 1.356478 1.310885 1.609217 1.278149 1.221134 1.295404 1.264087 1.205721 1.244230 1.453272 1.261374 1.319461 2.067448 1.130406 1.197903 1.087198 1.386657 1.862856 1.017027 1.532401 2.278117 2.419420 2.247073 2.250928 2.018154 1.759422 1.118281 1.087837 0.952121 1.356814 1.187924 1.199741 1.303790 1.391994 1.120670 1.249170 1.113335 1.521494 1.179752 1.223293 1.189170 1.233440 1.045696 1.602456 1.436454 1.448235 1.101055 1.202025 1.533378 1.398733 1.613999 1.445188 1.230578 1.654457 1.412961 1.266969 1.382121 1.658693 1.262542 1.277672 1.136495 1.124228 1.799278 1.754998 1.373644 1.411266 1.926294 1.834874 1.643661 1.841724 1.360792 2.249079 2.163378 2.363480 1.521822 2.334317 2.126539 1.298735 2.420041 2.583867 2.819966 2.428283 1.216532 2.455273 2.168398 2.225301 2.450922 2.491527 2.419198 2.597779 2.112128 2.804011 2.854876 2.702012 3.020878 2.789445 2.915974 3.040097 2.862993 2.976080 2.981401 2.930887 2.577230 2.843474 2.959727 3.090322 3.060953 2.720201 2.517671 2.574321 2.605291 2.591155 2.666077 2.679715 2.672604 2.569767 2.544361 2.646575 2.697429 2.782632 2.817144 2.669231 2.747034 2.801353 2.835928 4.756229 5.023271 5.318139 57.405777 57.408226 57.414930 57.413095 57.381447 57.407882 57.396183 57.380909 57.376092 57.372850 105.853256 105.850237 105.841549 6.148292089972D+02 PT2076.300S Wed Sep 6 06:58:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 -0.254587 -0.206419 -0.431972 -0.385738 -0.379485 -0.363654 -0.383837 -0.370127 -0.536188 -0.702817 0.230376 -0.263374 -0.347214 0.201839 0.199537 0.194852 0.197189 0.193372 0.195800 0.218286 0.219326 0.201562 0.202159 0.244533 0.243652 0.211501 0.211465 0.218127 0.217194 0.244504 0.202954 0.222763 0.354422 0.00000 -9.95378 -9.91862 -9.89730 -9.89355 -9.88858 -9.88804 -9.88685 -9.87929 -1.01221 -0.93971 -0.92393 -0.73958 -0.71778 -0.69870 -0.67078 -0.62425 -0.58503 -0.55522 -0.52198 -0.51359 -0.50640 -0.46320 -0.45033 -0.44008 -0.42456 -0.41443 -0.40146 -0.38779 -0.38277 -0.37514 -0.37165 -0.36227 -0.34766 -0.33404 -0.32765 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22.60396 22.63860 22.66436 22.67639 22.68651 41.47179 41.49767 41.53362 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81234 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|33 H 1S|2S 1.13241 0.85929 0.94923 0.89938 0.97252 1.18075 1.26056 0.16151 0.40104 0.47519 1.13254 0.85915 0.97776 0.85641 1.31264 1.05317 1.00973 0.44614 0.20946 0.37285 1.13237 0.85949 0.94810 0.90561 1.10894 1.14730 1.17759 0.34713 0.38621 0.42899 1.17431 0.81422 0.72378 0.61930 0.85748 0.88139 0.91340 0.04482 0.14470 0.19808 1.17430 0.81422 0.72305 0.62122 0.86014 0.88081 0.91176 0.04649 0.14408 0.18940 1.17432 0.81424 0.72493 0.61172 0.85880 0.87979 0.91091 0.04010 0.14437 0.19257 1.17428 0.81426 0.72347 0.61825 0.84273 0.89016 0.92799 0.04587 0.11859 0.21937 1.17431 0.81428 0.72450 0.60715 0.85248 0.88266 0.91395 0.04874 0.14407 0.19355 1.17424 0.81416 0.72517 0.65149 0.85754 0.89828 0.93080 0.08186 0.16205 0.22478 1.17426 0.81436 0.72494 0.68439 0.88552 0.89864 0.91468 0.17126 0.19771 0.23003 1.17469 0.81391 0.80732 0.25689 0.85095 0.85715 0.70990 0.04037 0.06431 0.17581 1.17443 0.81417 0.75235 0.60018 0.71383 0.88832 0.98079 0.02380 0.09236 0.21852 1.17439 0.81425 0.74383 0.60861 0.93941 0.81073 0.84288 0.16682 0.11070 0.11179 0.51330 0.29456 0.51334 0.29413 0.51367 0.29607 0.51350 0.29777 0.51347 0.29882 0.51345 0.29953 0.51248 0.27332 0.51184 0.26776 0.51410 0.29002 0.51407 0.29043 0.50602 0.24761 0.50717 0.24782 0.51092 0.27953 0.51091 0.27940 0.51133 0.27246 0.50954 0.26574 0.51017 0.24408 0.51200 0.28519 0.51359 0.26909 0.48495 0.16448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 -0.291853 -0.229842 -0.441732 -0.371486 -0.365482 -0.351734 -0.374962 -0.355690 -0.520376 -0.695785 0.248702 -0.258765 -0.323403 0.192144 0.192531 0.190255 0.188738 0.187715 0.187023 0.214198 0.220406 0.195886 0.195501 0.246365 0.245010 0.209549 0.209695 0.216211 0.224724 0.245744 0.202813 0.217323 0.350577 0.00000 5.91546288e-01 3.24228947e-01 5.17383095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5036 0.8241 1.3151 2.1608 -88.7625 -87.8291 -79.7951 5.9610 -7.9074 -0.0969 -3.3003 -2.3668 5.6671 5.9610 -7.9074 -0.0969 0.9930 7.7818 -2.7085 1.6965 -71.5341 46.7823 -12.5864 -3.0034 -0.7867 -7.1981 -9052.2242 -463.8836 -164.5696 387.4806 -299.1192 -34.5949 -5.3447 9.6200 10.4442 -1603.7191 -1463.1642 -95.2850 49.0283 -4.7681 3.8529 0 -617.9379952 5.964E-9 6.016E-6 -2.4536828,-1.7596748,4.2133576,4.4318691,-5.8789502,-0.0720491 C01 [X(C10H20O3)] 0.5915463 0.3242289 0.5173831 @ -0.000027563 -0.000000896 0.000000586 -0.000002228 0.000005327 -0.000008116 0.000000122 0.000014630 0.000003325 0.000000189 0.000002005 -0.000000255 0.000000124 -0.000005700 0.000000470 -0.000000758 -0.000004848 0.000001302 0.000001500 0.000007997 -0.000002611 0.000000448 -0.000000691 -0.000000424 -0.000008638 -0.000014721 -0.000000725 -0.000001596 -0.000005472 0.000003479 0.000021543 0.000000027 -0.000002984 0.000018956 0.000018655 -0.000000505 -0.000000242 -0.000005572 0.000003277 -0.000000324 -0.000004187 -0.000005200 -0.000000732 0.000002707 -0.000003598 0.000000677 0.000002553 0.000005103 0.000000028 -0.000005008 0.000003705 0.000000858 -0.000000032 0.000005698 0.000000206 -0.000005723 0.000004165 -0.000000532 0.000003394 -0.000005436 -0.000000770 -0.000003398 -0.000004988 0.000000400 0.000000947 -0.000002088 -0.000001201 -0.000005017 -0.000003943 -0.000000448 -0.000001751 0.000002790 0.000001748 0.000006129 0.000003211 0.000001267 -0.000008878 0.000004867 0.000000563 -0.000001025 0.000007169 0.000000132 -0.000003486 0.000000000 -0.000002467 -0.000002465 -0.000007613 -0.000003564 0.000005305 -0.000005493 -0.000001083 0.000000136 0.000001539 0.000000892 0.000002952 -0.000001661 0.000002495 0.000006105 0.000004955 168.10519999999997 AuxInfo=1/0/N:10,8,6,4,5,7,9,13,12,11,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s1;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000170609 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:10,8,6,4,5,7,9,13,12,11,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s1;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20764.inp" -scrdir="/scratch/" chk=000170609-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170609 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 16 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 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 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 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| 0.000080 0.000023 0.085484 0.029482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.619842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 765.1199364527 170 392 170 52 52 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,8,6,4,5,7,9,13,12,11,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s1;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328019 0.000000 2.879668 4.904456 0.000000 6.313470 5.357258 8.893570 0.000000 4.966654 4.438330 7.484254 1.545313 0.000000 7.549409 6.826676 10.014978 1.545120 2.582802 0.000000 3.781655 2.910398 6.459438 2.573139 1.544222 3.959151 0.000000 8.878486 7.888910 11.402582 2.580733 3.965018 1.545879 5.153774 0.000000 2.404889 2.482427 5.032011 3.945119 2.562273 5.145043 1.540976 6.490153 0.000000 10.126340 9.313047 12.562392 3.960021 5.159725 2.576936 6.498390 1.543870 7.721923 0.000000 1.405693 1.250122 4.211221 5.125420 3.923614 6.470217 2.552742 7.705770 1.519354 9.031314 0.000000 1.496350 2.750113 2.478967 7.585507 6.331815 8.903211 5.013548 10.165917 3.795268 11.473761 2.464076 0.000000 2.404440 4.231732 1.465255 8.716194 7.344943 9.924758 6.184179 11.276527 4.789443 12.499984 3.717318 1.525498 0.000000 6.500656 5.269952 9.234916 1.110090 2.179144 2.179466 2.789975 2.809204 4.229102 4.245521 5.227077 7.673349 8.884941 0.000000 6.491588 5.370360 8.976996 1.110063 2.179954 2.180216 2.808009 2.808184 4.236969 4.250810 5.264700 7.683745 8.877244 1.775405 0.000000 5.077539 4.910376 7.300964 2.179319 1.110440 2.818464 2.184956 4.257381 2.792208 5.287488 4.225597 6.498226 7.379867 3.094378 2.528400 0.000000 5.106847 4.825227 7.629853 2.178909 1.110575 2.802276 2.182420 4.247105 2.797255 5.266263 4.199957 6.505942 7.405656 2.539711 3.094702 1.777142 0.000000 7.631074 7.153606 9.887428 2.182376 2.814317 1.110394 4.258413 2.179787 5.270172 2.806960 6.666884 9.031953 9.958916 3.096885 2.539288 2.593776 3.123070 0.000000 7.639348 7.077405 10.123419 2.181149 2.814601 1.110408 4.246097 2.179431 5.264500 2.799203 6.637078 9.023195 9.966531 2.534592 3.096543 3.150257 2.576399 1.776262 0.000000 4.063139 2.909959 6.571838 2.804490 2.183735 4.255485 1.107223 5.277055 2.175664 6.688268 2.806402 5.148702 6.401306 3.107705 2.582951 2.548485 3.099385 4.466039 4.787653 0.000000 4.090799 2.765861 6.923356 2.812704 2.184444 4.249733 1.106617 5.277042 2.173946 6.677606 2.762524 5.151563 6.421548 2.572510 3.147523 3.101416 2.539180 4.793366 4.435607 1.767738 0.000000 9.005446 7.899712 11.465822 2.810188 4.251498 2.178359 5.275475 1.109232 6.670838 2.181916 7.799483 10.239573 11.400689 3.136548 2.580764 4.442593 4.780675 2.530693 3.093343 5.163493 5.465321 0.000000 9.005065 7.820716 11.663332 2.801613 4.246153 2.177811 5.257237 1.109301 6.659507 2.181600 7.765623 10.223515 11.400102 2.572508 3.121000 4.785024 4.439595 3.093225 2.535503 5.434371 5.144926 1.774460 0.000000 2.668782 3.139007 5.220463 4.244593 2.794786 5.263979 2.191970 6.676501 1.108783 7.799973 2.136522 4.073828 4.867350 4.447404 4.781483 3.103908 2.570919 5.437306 5.147292 3.101257 2.559770 7.029119 6.801906 0.000000 2.580335 3.213481 4.709189 4.270924 2.835391 5.313588 2.198112 6.714884 1.107156 7.855014 2.143715 4.016712 4.796950 4.797364 4.454394 2.610588 3.171472 5.204312 5.502134 2.541559 3.103183 6.830755 7.054459 1.765042 0.000000 10.229707 9.528997 12.687013 4.280240 5.316438 2.843165 6.710533 2.198119 7.838432 1.106547 9.185731 11.601807 12.569807 4.464089 4.812767 5.510711 5.188420 3.170194 2.612032 7.069809 6.827439 3.108400 2.548452 7.759314 8.021958 0.000000 10.233019 9.596751 12.507711 4.288113 5.323590 2.846138 6.727508 2.198803 7.851058 1.106574 9.217299 11.618900 12.573409 4.815070 4.481001 5.217399 5.487934 2.623687 3.162223 6.864800 7.075806 2.548355 3.108646 7.963562 7.827835 1.785648 0.000000 11.049596 10.088699 13.527316 4.778849 6.098681 3.540127 7.350503 2.204175 8.650751 1.105595 9.900696 12.358260 13.439671 4.933039 4.937773 6.274787 6.256596 3.822902 3.815948 7.462119 7.454502 2.530508 2.528759 8.771926 8.820587 1.787118 1.786967 0.000000 2.133598 2.653992 3.449147 7.720435 6.554470 9.080243 5.178746 10.282191 4.113726 11.624171 2.705704 1.105344 2.200536 7.649075 7.875858 6.894660 6.655952 9.337946 9.147128 5.390693 5.078226 10.400535 10.220755 4.279639 4.591532 11.709493 11.870435 12.473596 0.000000 2.121843 2.771704 2.726146 7.725285 6.574161 9.099655 5.186404 10.290095 4.141254 11.645197 2.758903 1.104178 2.190844 7.848104 7.664041 6.689366 6.921077 9.194982 9.348688 5.082577 5.377635 10.244487 10.373515 4.667382 4.265923 11.874416 11.763867 12.487796 1.800728 0.000000 2.638146 4.595733 2.134177 8.750784 7.328449 9.877289 6.285965 11.272768 4.833776 12.433596 3.949254 2.168114 1.110111 8.886964 9.047273 7.404343 7.221724 9.939851 9.795258 6.684894 6.472425 11.503539 11.372476 4.655526 4.911362 12.405773 12.529940 13.402066 2.534739 3.101901 0.000000 3.379552 4.883740 2.055582 9.672211 8.345716 10.928504 7.113419 12.245842 5.783490 13.505393 4.585410 2.162160 1.103068 9.789837 9.793131 8.415468 8.429499 10.990915 10.988467 7.267470 7.275265 12.341193 12.331245 5.892992 5.835595 13.589814 13.601897 14.424055 2.542878 2.544332 1.799473 0.000000 2.457259 4.612722 0.991583 8.110714 6.674102 9.167172 5.762109 10.579265 4.314179 11.694999 3.734641 2.611795 2.001591 8.522314 8.215231 6.418434 6.819199 8.990764 9.273728 5.909018 6.329041 10.657169 10.890907 4.504118 3.864584 11.817364 11.604179 12.676027 3.645954 2.915861 2.432002 2.874277 0.000000 C10H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,8,6,4,5,7,9,13,12,11,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s2s9;s1;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9902245 0.1583863 0.1528191 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= 7021 NPrTT= 34786 LenC2= 5775 LenP2D= 18601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.81D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.572420735221 -617.691798791160 -0.119378055939 -617.775440098240 -0.083641307080 -617.103484049425 0.671956048815 -617.878619629029 -0.775135579604 -617.925744941683 -0.047125312654 -617.937125263862 -0.011380322179 -617.937881507151 -0.000756243289 -617.937907434586 -0.000025927435 -617.938010376432 -0.000102941846 -617.938010445240 -0.000000068808 -617.938010503607 -0.000000058367 -617.938010522663 -0.000000019056 -617.938010536665 -0.000000014002 -617.938010537463 -0.000000000798 -617.938010537505 -0.000000000042 -617.938010537490 0.000000000015 -617.938010537 17 6.148291922156e+02 -2.972334072209e+03 9.744469330029e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150086. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.14D-15 1.00D-09 XBig12= 1.18D+02 4.05D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 3.87D+01 1.45D+00. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 1.10D-01 4.24D-02. 98 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 4.96D-05 6.46D-04. 42 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 2.99D-09 5.49D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 1.53D-13 3.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 440 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.882 0.270 107.729 1.146 -1.063 92.909 188.869 -5.185 197.002 0.698 -3.169 157.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1173S Wed Sep 6 07:04:03 2017 -18.81234 -18.76701 -18.75972 -10.03425 -9.96096 -9.95378 -9.91862 -9.89730 -9.89355 -9.88858 -9.88804 -9.88685 -9.87929 -1.01221 -0.93971 -0.92393 -0.73958 -0.71778 -0.69870 -0.67078 -0.62425 -0.58503 -0.55522 -0.52198 -0.51359 -0.50640 -0.46320 -0.45033 -0.44007 -0.42456 -0.41443 -0.40146 -0.38779 -0.38277 -0.37514 -0.37165 -0.36227 -0.34766 -0.33404 -0.32765 -0.32488 -0.31380 -0.29971 -0.29744 -0.28217 -0.28127 -0.28064 -0.27378 -0.26824 -0.26436 -0.23349 -0.22221 -0.05120 0.02778 0.06981 0.07595 0.08484 0.09061 0.09751 0.10912 0.11180 0.11925 0.12750 0.13690 0.13888 0.14801 0.15268 0.16079 0.16242 0.16796 0.17050 0.17912 0.17978 0.18626 0.19119 0.19419 0.19748 0.20262 0.20585 0.21760 0.22303 0.23927 0.24124 0.24544 0.25492 0.26085 0.26906 0.27934 0.28492 0.30011 0.30624 0.31027 0.31252 0.31455 0.32814 0.33295 0.34718 0.35724 0.36881 0.37483 0.38824 0.39749 0.42660 0.43308 0.44355 0.44525 0.46159 0.47844 0.49645 0.50348 0.50420 0.52165 0.52438 0.56300 0.63598 0.64653 0.69108 0.71534 0.72910 0.74948 0.80248 0.82806 0.83346 0.84805 0.85694 0.88043 0.89555 0.92030 0.94476 0.95676 0.96155 0.98154 0.98959 0.99713 1.00832 1.01110 1.03845 1.05923 1.08415 1.08638 1.09599 1.10076 1.10967 1.14331 1.15525 1.15826 1.17824 1.19129 1.22382 1.22910 1.24467 1.31923 1.41192 1.51879 1.61626 1.64195 1.72447 22.39755 22.46174 22.50717 22.56394 22.57901 22.60395 22.63860 22.66436 22.67639 22.68650 41.47180 41.49767 41.53362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 -0.291853 -0.229836 -0.441733 -0.371492 -0.365497 -0.351728 -0.374963 -0.355697 -0.520394 -0.695794 0.248699 -0.258777 -0.323397 0.192146 0.192535 0.190258 0.188744 0.187714 0.187027 0.214196 0.220406 0.195890 0.195502 0.246372 0.245016 0.209553 0.209698 0.216212 0.224735 0.245743 0.202818 0.217323 0.350574 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.291853 -0.229836 -0.091160 0.013189 0.013505 0.023014 0.059639 0.035694 -0.029006 -0.060331 0.248699 0.211701 0.096743 0.00000 -5.90376964e-01 -2.94111632e-01 5.36332946e-01 1.59882228e+02 2.69900479e-01 1.07729138e+02 1.14552234e+00 -1.06261637e+00 9.29093998e+01 -6.0040 -3.2914 -0.0006 0.0003 0.0008 3.8329 23.7046 29.9709 39.7522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1199 29.1262 39.7265 41.5522 62.2152 74.9477 88.8263 114.6149 130.4151 138.4656 160.3990 199.8761 214.2501 221.9489 282.2860 295.1057 387.4159 412.4402 424.8598 465.3837 501.2521 546.3663 680.0345 722.6089 728.9361 760.5670 797.7907 825.4038 860.3993 889.4348 907.3642 912.0093 965.7873 995.0245 1001.9606 1030.2235 1048.9861 1057.7713 1080.0266 1083.6109 1084.7204 1105.1032 1114.5137 1128.6715 1187.4550 1188.8156 1211.5526 1224.9691 1229.4026 1267.6346 1271.8534 1282.0503 1293.0807 1293.5947 1313.4371 1328.8524 1344.0626 1354.2169 1357.9898 1366.8443 1383.9563 1390.3851 1438.1677 1451.3373 1460.1469 1462.5538 1463.4803 1468.9771 1475.6605 1476.4422 1483.4986 1488.8519 1649.9944 2950.5229 2951.8763 2960.0383 2969.1975 2971.9453 2974.0562 2982.5833 2985.9949 2994.5666 2995.9765 3014.9925 3015.3154 3028.9086 3036.2706 3061.5904 3068.1955 3070.7492 3080.5781 3089.2639 3556.6018 2.4651 2.7898 5.9013 4.5546 2.5967 1.8325 3.3918 3.1523 1.9257 2.1660 3.4807 3.9176 3.9349 1.1463 3.8340 2.5121 2.4391 2.8211 1.4578 2.7845 2.9425 2.6834 5.1971 1.0687 1.1059 1.1938 2.7779 1.2753 2.8795 1.8804 1.2980 5.0975 2.3101 1.1858 4.2950 3.1603 2.8744 3.2383 2.1226 1.8159 2.4030 2.2106 1.7248 3.0480 1.2093 1.6811 1.1984 1.3284 1.3729 1.2377 1.3400 1.0336 1.1053 1.1048 1.4083 1.2115 1.4291 1.4713 1.6501 1.6983 1.2756 1.2178 1.0855 1.0838 1.0856 1.0748 1.0690 1.0740 1.0628 1.0536 1.0843 1.0927 9.9656 1.0590 1.0589 1.0592 1.0581 1.0373 1.0680 1.0620 1.0967 1.0650 1.0945 1.1025 1.0577 1.0993 1.1036 1.1031 1.1007 1.0992 1.0961 1.1073 1.0656 0.0006 0.0014 0.0055 0.0046 0.0059 0.0061 0.0158 0.0244 0.0193 0.0245 0.0528 0.0922 0.1064 0.0333 0.1800 0.1289 0.2157 0.2827 0.1550 0.3553 0.4356 0.4720 1.4160 0.3288 0.3462 0.4069 1.0417 0.5119 1.2559 0.8764 0.6296 2.4981 1.2695 0.6917 2.5405 1.9762 1.8635 2.1348 1.4588 1.2563 1.6659 1.5906 1.2623 2.2877 1.0047 1.3998 1.0364 1.1744 1.2226 1.1718 1.2771 1.0010 1.0888 1.0893 1.4314 1.2605 1.5210 1.5897 1.7929 1.8695 1.4395 1.3871 1.3228 1.3450 1.3637 1.3546 1.3489 1.3654 1.3636 1.3532 1.4060 1.4271 15.9853 5.4316 5.4363 5.4679 5.4962 5.3981 5.5659 5.5664 5.7612 5.6271 5.7884 5.9046 5.6662 5.9419 5.9945 6.0918 6.1051 6.1069 6.1289 6.2265 7.9421 0.3123 0.3636 1.5979 1.3654 0.8247 0.7776 1.1133 0.9110 0.2752 0.4908 2.6161 11.1232 2.0306 0.0478 6.1820 6.9087 31.4692 29.5004 136.1330 6.3721 3.8290 2.3281 3.5776 16.3968 0.0981 5.0383 7.7944 0.1118 17.5342 2.2206 4.2417 39.4725 56.9539 0.0309 17.7871 48.0055 40.4387 33.2266 16.2770 10.3055 6.8280 141.3852 19.2801 168.4547 8.9067 0.1840 16.3346 40.9650 3.9037 3.2244 25.3750 0.3172 0.3220 0.2208 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