Gaussian 09 GINC-KIMIK2033 CBGUSER 000226939 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,8,6,7,14,15,12,4,5,11,13,10,3,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24630.inp" -scrdir="/scratch/" chk=000226939.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226939 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 3 9 9 4 5 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 12 13 28 14 29 15 16 15 30 31 32 33 34 1.4261 1.3725 1.2267 1.5295 1.5288 1.0973 1.5289 1.0942 1.0978 1.5292 1.0967 1.0965 1.526 1.0963 1.0961 1.526 1.0959 1.0968 1.097 1.0959 1.4653 1.3893 1.3894 1.3948 1.0865 1.3948 1.0864 1.3949 1.4916 1.395 1.0861 1.0868 1.0954 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 1 1 1 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 2 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 13 13 13 32 32 33 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 2 10 10 11 12 12 13 28 28 14 29 29 15 16 16 15 30 30 14 31 31 32 33 34 33 34 34 116.2713 109.7924 108.7003 108.3988 111.6141 109.982 108.278 112.1099 112.5417 108.6036 108.5536 108.5284 106.2697 112.1659 109.4121 109.9051 109.1308 108.607 107.5028 111.5958 109.8959 109.4811 109.5413 109.4504 106.7542 111.6302 109.5534 109.6757 109.6206 109.435 106.805 111.6844 109.405 109.6604 109.3881 109.6639 106.92 123.676 113.3453 122.9787 119.6288 119.5857 120.7854 119.6097 121.9247 118.4656 119.6101 121.5655 118.8244 120.0008 120.0188 119.9804 119.9945 120.0135 119.992 119.9996 120.7485 119.2519 111.4021 110.0728 110.9088 108.5188 106.9984 108.8382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 2 2 9 9 12 12 9 9 11 11 10 10 28 28 10 10 29 29 11 11 16 16 11 11 11 15 15 15 12 12 30 30 1 1 1 1 1 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 3 3 3 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 4 5 17 2 10 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 12 11 12 13 28 13 28 14 29 14 29 15 16 15 16 15 30 15 30 14 31 14 31 32 33 34 32 33 34 13 31 13 31 59.0945 -178.5541 -61.0677 30.0024 -150.019 67.5248 -55.1916 -172.5639 -53.0795 -175.7959 66.8318 -173.2799 64.0037 -53.3686 -68.2541 170.4959 52.6729 52.9866 -68.2633 173.9137 174.1826 52.9326 -64.8903 53.9558 -67.7686 175.2818 178.9031 57.1787 -59.7709 -65.9994 172.2762 55.3266 -53.7729 -175.3854 67.6889 67.6387 -53.9739 -170.8995 -175.4458 62.9416 -53.984 -54.507 66.7468 -176.2837 67.4222 -171.3241 -54.3545 -175.8508 -54.597 62.3726 54.4026 -66.861 176.1772 175.9763 54.7127 -62.2491 -67.1986 171.5378 54.576 0.0219 -179.984 -179.9994 -0.0053 179.9832 -0.0897 -0.0108 179.9163 -179.9855 0.004 0.0085 179.998 0.014 -179.9672 -179.9156 0.1032 -0.0094 -179.9759 -179.9992 0.0343 -0.0151 179.886 179.9661 -0.1327 156.218 -83.3563 37.1486 -23.7633 96.6625 -142.8326 0.0128 -179.8898 179.9792 0.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8104 LenP2D= 26828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.85D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00556 0.00585 0.00666 0.00841 0.01140 0.01633 0.01751 0.01920 0.01964 0.02049 0.02152 0.02157 0.02159 0.02173 0.02194 0.02199 0.02227 0.03661 0.03880 0.03999 0.04193 0.04843 0.04877 0.04927 0.05539 0.05792 0.05998 0.06190 0.06472 0.07142 0.07285 0.07577 0.07990 0.08092 0.08120 0.08160 0.08218 0.08347 0.09264 0.12049 0.12283 0.13821 0.15426 0.15818 0.15927 0.16000 0.16000 0.16005 0.16021 0.16313 0.17407 0.21400 0.21996 0.23129 0.23617 0.23638 0.24863 0.25015 0.25584 0.27717 0.28112 0.28349 0.29366 0.29551 0.30006 0.30448 0.33847 0.33955 0.34004 0.34027 0.34044 0.34053 0.34097 0.34113 0.34130 0.34143 0.34193 0.34230 0.34316 0.34419 0.34581 0.35193 0.35226 0.35258 0.35276 0.37782 0.41711 0.42721 0.44284 0.46287 0.46733 0.47506 0.49210 0.50792 0.90984 RFO step: Lambda=-2.93248605D-08. 1 2 3 0.00158243 0.00000104 0.00000000 0.00000051 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.85177 2.63912 2.37795 2.91443 2.90408 2.08951 2.92269 2.08799 2.09707 2.92531 2.09635 2.08963 2.92536 2.09347 2.09157 2.92502 2.09173 2.09304 2.09850 2.09202 2.82376 2.67893 2.68083 2.67577 2.06850 2.66226 2.06882 2.68267 2.87079 2.67349 2.07009 2.07307 2.08618 2.09247 2.08693 2.03703 1.90655 1.84505 1.86416 1.96855 1.92316 1.95137 1.95791 1.90914 1.87277 1.94445 1.91155 1.86431 1.96145 1.87433 1.90852 1.91129 1.93489 1.87017 1.94173 1.90531 1.91373 1.90608 1.92741 1.86796 1.94211 1.91422 1.90214 1.92761 1.90711 1.86901 1.93721 1.90695 1.92353 1.90716 1.92271 1.86474 2.14824 1.95701 2.17791 2.12935 2.05886 2.09497 2.11044 2.07336 2.09939 2.08533 2.07367 2.12418 2.06533 2.10758 2.11017 2.09765 2.09364 2.09188 2.11264 2.08228 2.08827 1.94671 1.93760 1.94575 1.87382 1.88583 1.87068 1.46605 -2.69437 -0.61369 0.01083 -3.13707 1.14913 -1.01765 -3.03388 -0.89712 -3.06391 1.20305 -3.09129 1.02511 -0.99112 -1.18775 2.99241 0.96875 0.89451 -1.20851 3.05101 3.07337 0.97035 -1.05331 0.93877 -1.16598 3.07598 3.08578 0.98103 -1.06019 -1.13875 3.03968 0.99846 -0.93350 -3.07155 1.17071 1.14806 -0.98999 -3.03092 -3.07521 1.06992 -0.97101 -0.98082 1.12350 -3.11576 1.12348 -3.05538 -1.01146 -3.11011 -1.00579 1.03813 0.97651 -1.12768 3.11193 3.10682 1.00263 -1.04095 -1.12476 3.05423 1.01065 0.01136 -3.13502 -3.13667 0.00014 3.13976 -0.00275 0.00306 -3.13946 -3.13759 0.00168 -0.00068 3.13858 -0.00523 3.12055 3.13730 -0.02011 0.00063 3.13766 -3.13856 -0.00153 0.00519 -3.13484 -3.12057 0.02259 2.73989 -1.45431 0.63006 -0.41792 1.67106 -2.52776 -0.00295 3.13707 -3.13998 0.00004 -0.00008 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00001 -0.00003 0.00004 0.00001 0.00082 0.00077 0.00081 0.00018 0.00019 -0.00021 -0.00012 -0.00021 -0.00028 -0.00020 -0.00028 -0.00007 0.00002 -0.00007 0.00015 0.00013 0.00016 0.00018 0.00016 0.00020 -0.00003 -0.00006 -0.00002 0.00022 0.00026 0.00026 0.00016 0.00020 0.00020 0.00029 0.00033 0.00033 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00013 -0.00008 -0.00009 -0.00011 -0.00006 -0.00007 -0.00011 -0.00016 -0.00016 -0.00010 -0.00015 -0.00015 -0.00014 -0.00019 -0.00019 0.00130 0.00114 0.00130 0.00114 -0.00017 -0.00018 0.00000 -0.00001 0.00015 0.00008 -0.00001 -0.00007 0.00000 -0.00005 0.00001 -0.00004 0.00003 0.00003 0.00009 0.00010 0.00002 0.00003 0.00007 0.00008 -0.00148 -0.00154 -0.00155 -0.00153 -0.00158 -0.00160 -0.00003 -0.00004 -0.00004 -0.00005 2.85138 2.63917 2.37793 2.91458 2.90417 2.08952 2.92260 2.08798 2.09706 2.92528 2.09635 2.08964 2.92537 2.09347 2.09157 2.92506 2.09172 2.09304 2.09848 2.09203 2.82373 2.67895 2.68086 2.67575 2.06850 2.66229 2.06881 2.68271 2.87079 2.67346 2.07009 2.07307 2.08618 2.09249 2.08692 2.03709 1.90657 1.84514 1.86429 1.96845 1.92310 1.95130 1.95781 1.90916 1.87272 1.94442 1.91162 1.86439 1.96143 1.87430 1.90851 1.91134 1.93491 1.87016 1.94173 1.90522 1.91380 1.90609 1.92741 1.86798 1.94212 1.91423 1.90216 1.92759 1.90709 1.86901 1.93723 1.90697 1.92349 1.90718 1.92269 1.86474 2.14819 1.95697 2.17800 2.12939 2.05881 2.09498 2.11043 2.07329 2.09947 2.08532 2.07363 2.12423 2.06533 2.10761 2.11013 2.09765 2.09364 2.09189 2.11265 2.08224 2.08829 1.94673 1.93755 1.94576 1.87379 1.88587 1.87068 1.46687 -2.69360 -0.61288 0.01101 -3.13688 1.14892 -1.01778 -3.03409 -0.89741 -3.06411 1.20277 -3.09136 1.02513 -0.99118 -1.18760 2.99254 0.96892 0.89469 -1.20835 3.05121 3.07334 0.97029 -1.05333 0.93900 -1.16572 3.07625 3.08594 0.98123 -1.05999 -1.13846 3.04001 0.99879 -0.93348 -3.07153 1.17071 1.14805 -0.98999 -3.03094 -3.07520 1.06995 -0.97100 -0.98085 1.12352 -3.11575 1.12335 -3.05547 -1.01155 -3.11022 -1.00585 1.03806 0.97640 -1.12784 3.11176 3.10672 1.00247 -1.04110 -1.12490 3.05404 1.01047 0.01266 -3.13388 -3.13536 0.00128 3.13960 -0.00293 0.00305 -3.13947 -3.13744 0.00176 -0.00069 3.13850 -0.00524 3.12050 3.13730 -0.02015 0.00066 3.13769 -3.13847 -0.00143 0.00521 -3.13481 -3.12050 0.02267 2.73841 -1.45585 0.62850 -0.41945 1.66947 -2.52936 -0.00298 3.13703 -3.14002 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000008 0.006715 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.439158e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 3 9 9 4 5 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 12 13 28 14 29 15 16 15 30 31 32 33 34 1.5091 1.3966 1.2584 1.5422 1.5368 1.1057 1.5466 1.1049 1.1097 1.548 1.1093 1.1058 1.548 1.1078 1.1068 1.5479 1.1069 1.1076 1.1105 1.1071 1.4943 1.4176 1.4186 1.416 1.0946 1.4088 1.0948 1.4196 1.5192 1.4147 1.0954 1.097 1.104 1.1073 1.1044 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 1 1 1 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 2 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 13 13 13 32 32 33 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 2 10 10 11 12 12 13 28 28 14 29 29 15 16 16 15 30 30 14 31 31 32 33 34 33 34 34 116.713 109.237 105.7134 106.8084 112.7897 110.189 111.8051 112.18 109.3855 107.3016 111.4085 109.5235 106.8171 112.3825 107.3913 109.35 109.5091 110.8609 107.1527 111.2527 109.1661 109.6489 109.2102 110.4327 107.0265 111.2746 109.6768 108.9845 110.4438 109.2694 107.0866 110.9939 109.2601 110.2101 109.2724 110.1633 106.8419 123.085 112.1286 124.7853 122.0028 117.9637 120.0329 120.9191 118.7948 120.2861 119.4807 118.8125 121.7066 118.3347 120.7553 120.9037 120.1868 119.9567 119.856 121.0451 119.306 119.6488 111.5385 111.0164 111.4831 107.3619 108.0499 107.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 2 2 9 9 12 12 9 9 11 11 10 10 28 28 10 10 29 29 11 11 16 16 11 11 11 15 15 15 12 12 30 1 1 1 1 1 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 3 3 3 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 4 5 17 2 10 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 12 11 12 13 28 13 28 14 29 14 29 15 16 15 16 15 30 15 30 14 31 14 31 32 33 34 32 33 34 13 31 13 83.9985 -154.3763 -35.1619 0.6206 -179.7407 65.8403 -58.3073 -173.8287 -51.4015 -175.5491 68.9295 -177.1179 58.7345 -56.7869 -68.0531 171.4525 55.5054 51.2516 -69.2427 174.8102 176.0913 55.5969 -60.3502 53.7878 -66.8058 176.2409 176.8023 56.2088 -60.7445 -65.2454 174.1611 57.2078 -53.4855 -175.9866 67.0765 65.7789 -56.7222 -173.6591 -176.1967 61.3022 -55.6347 -56.1967 64.372 -178.5198 64.3709 -175.0604 -57.9522 -178.1963 -57.6276 59.4806 55.95 -64.6114 178.3003 178.0077 57.4463 -59.642 -64.4441 174.9945 57.9062 0.6508 -179.6236 -179.7178 0.0078 179.8952 -0.1576 0.1751 -179.8777 -179.7705 0.096 -0.0392 179.8272 -0.2998 178.7941 179.7538 -1.1523 0.0362 179.7747 -179.8263 -0.0878 0.2971 -179.6131 -178.7955 1.2943 156.9842 -83.3259 36.0995 -23.9452 95.7446 -144.83 -0.1688 179.7411 -179.9076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,12,4,5,11,13,10,3,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292519 0.000000 1.426110 2.760382 0.000000 2.418742 3.084999 1.529491 0.000000 2.401852 4.230006 1.528756 2.529628 0.000000 3.008451 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13224 0.85940 0.93746 0.89970 1.00476 1.23751 1.23099 0.15547 0.38933 0.43544 1.13246 0.85921 0.97098 0.84907 1.29582 1.06555 1.04145 0.43130 0.21096 0.37373 1.17437 0.81406 0.74354 0.55856 0.70860 0.95774 0.91015 -0.03378 0.09586 0.05522 1.17422 0.81418 0.72329 0.63101 0.93265 0.89838 0.86148 0.26264 0.12146 0.07437 1.17423 0.81418 0.72419 0.62825 0.90395 0.86710 0.91599 0.17788 0.06149 0.18538 1.17424 0.81423 0.72258 0.61600 0.90804 0.86416 0.90945 0.17305 0.05458 0.16343 1.17424 0.81425 0.72411 0.60726 0.92690 0.88030 0.87313 0.20852 0.12820 0.06666 1.17425 0.81426 0.72460 0.60180 0.90040 0.90674 0.87199 0.17529 0.14860 0.07542 1.17450 0.81375 0.80394 0.20807 0.89007 0.86018 0.74540 0.07445 0.10472 0.15738 1.17427 0.81382 0.75884 0.40675 0.90264 0.93242 0.81719 -0.04332 -0.18457 0.18136 1.17433 0.81383 0.75129 0.57519 0.93479 0.92912 0.77696 0.15592 0.16699 0.22451 1.17434 0.81399 0.75340 0.54914 0.90812 0.95540 0.77123 0.05635 0.19667 0.20314 1.17436 0.81396 0.75960 0.34529 0.91806 0.91052 0.77539 -0.21733 -0.11720 0.16234 1.17438 0.81410 0.75652 0.50383 0.92592 0.92341 0.77725 0.09038 0.01080 0.23308 1.17438 0.81401 0.75590 0.53340 0.92563 0.92507 0.77726 0.18078 0.11440 0.21807 1.17415 0.81429 0.72522 0.71913 0.93904 0.88500 0.93319 0.24241 0.15188 0.23235 0.52127 0.23872 0.51805 0.22586 0.51652 0.27276 0.51647 0.28298 0.51672 0.26354 0.51895 0.26205 0.51954 0.27509 0.52005 0.27529 0.51792 0.27317 0.51915 0.28593 0.52027 0.27540 0.51557 0.20971 0.51475 0.20937 0.52036 0.24358 0.52046 0.23590 0.51420 0.26130 0.51174 0.24774 0.51346 0.25921 0.1187 -2.8454 -0.5644 2.9033 -80.4764 -99.3292 -96.7023 -1.5081 -1.7710 -2.2105 11.6929 -7.1599 -4.5330 -1.5081 -1.7710 -2.2105 39.6242 -7.5143 8.2196 22.4126 9.2708 -7.1362 0.7250 8.4904 0.1425 -4.3170 -3574.2310 -1334.9010 -480.0813 -26.5101 -74.8534 16.1690 3.2292 5.4421 7.9972 -803.8537 -730.2351 -287.8400 -14.3480 -11.3318 -0.9499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,12,4,5,11,13,10,3,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335053 0.000000 1.509091 2.777447 0.000000 2.487876 3.308051 1.542247 0.000000 2.427999 4.188349 1.536772 2.564430 0.000000 3.048405 4.446995 2.563498 1.546620 2.988757 0.000000 3.005123 5.136396 2.563150 2.990145 1.548008 2.551309 0.000000 3.621449 5.453252 2.987064 2.554244 2.555577 1.548033 1.547855 0.000000 1.396561 1.258354 2.474370 3.208242 3.686580 3.998871 4.394915 4.869912 0.000000 2.399042 2.441672 3.797769 4.486122 4.777097 4.944194 5.213908 5.771928 1.494272 0.000000 2.773172 3.712170 4.281145 5.002233 4.892502 5.075740 4.974149 5.654604 2.547110 1.417628 0.000000 3.701047 2.885742 4.966797 5.550211 6.073080 6.124425 6.605048 7.089953 2.496676 1.418632 2.456680 0.000000 4.189028 4.904701 5.696600 6.370665 6.246236 6.330935 6.212287 6.888539 3.845308 2.465239 1.415955 2.855239 0.000000 4.841150 4.293378 6.217225 6.797927 7.200734 7.190076 7.575830 8.101991 3.793949 2.442210 2.821469 1.408809 2.467448 0.000000 5.030459 5.117525 6.516818 7.142218 7.270998 7.274720 7.406433 8.012358 4.312155 2.818352 2.434809 2.447572 1.419608 1.414748 0.000000 5.124610 6.251671 6.577606 7.248335 6.840790 6.945810 6.527366 7.260981 5.098610 3.858975 2.552007 4.374252 1.519155 3.861232 2.557024 0.000000 2.113060 2.417330 1.105721 2.185910 2.201512 3.519322 3.531436 3.989815 2.559806 4.002496 4.747968 4.967430 6.142404 6.301029 6.792077 7.163521 0.000000 2.710331 2.781626 2.174992 1.104914 3.508485 2.204632 3.988209 3.522611 2.934931 4.181454 4.919991 5.032383 6.229350 6.304710 6.810393 7.262481 2.507469 0.000000 3.430589 3.999805 2.151279 1.109724 2.852952 2.184190 3.411528 2.838183 4.121180 5.489082 6.061757 6.498541 7.446219 7.794846 8.201199 8.320438 2.464752 1.778150 0.000000 3.384899 4.787702 2.147423 2.855748 1.109343 3.415814 2.184939 2.843803 4.521255 5.740351 5.966288 6.971407 7.333926 8.164891 8.318295 7.949172 2.478039 3.850511 2.696998 0.000000 2.612824 4.344919 2.170377 3.509651 1.105785 3.982800 2.199592 3.519856 3.762791 4.688336 4.721594 5.960411 6.003752 7.012917 7.028650 6.550867 2.537078 4.325256 3.852603 1.782401 0.000000 2.751977 4.274099 2.858352 2.178144 3.391177 1.107816 2.821604 2.179957 3.605082 4.261932 4.235067 5.445397 5.397838 6.382698 6.358788 5.971451 3.862494 2.511715 3.093591 4.085622 4.201102 0.000000 4.050238 5.131923 3.514538 2.183638 3.995076 1.106810 3.515000 2.194935 4.832420 5.756454 5.941327 6.826224 7.132251 7.875536 8.005400 7.745331 4.347610 2.547316 2.498411 4.246866 5.033541 1.780547 0.000000 3.994372 6.133862 3.512817 3.994847 2.185280 3.515156 1.106894 2.194983 5.388329 6.150368 5.793681 7.554069 6.953048 8.472096 8.210550 7.097799 4.362595 5.036675 4.239314 2.496646 2.544907 3.833080 4.362723 0.000000 2.703556 5.011625 2.859083 3.395396 2.176836 2.822971 1.107590 2.180400 4.055433 4.583645 4.109470 5.999739 5.254122 6.829885 6.515156 5.461783 3.874816 4.212921 4.084629 3.091947 2.498500 2.641114 3.833423 1.781123 0.000000 4.349870 5.959293 3.373524 2.827532 2.830877 2.182579 2.182582 1.110477 5.559269 6.618988 6.628015 7.902310 7.908556 8.996902 8.996807 8.328805 4.195341 3.846185 2.659436 2.668189 3.849356 3.093819 2.510724 2.509807 3.094107 0.000000 4.396763 6.325201 4.001930 3.515196 3.516152 2.192269 2.191513 1.107051 5.632454 6.343854 6.027121 7.670076 7.129079 8.558307 8.320207 7.305098 5.045641 4.369163 3.844085 3.849212 4.364049 2.507443 2.535456 2.535826 2.507073 1.780754 0.000000 2.398640 4.010655 3.814958 4.569941 4.151928 4.452933 4.031138 4.801734 2.754045 2.168569 1.094604 3.439949 2.183205 3.915883 3.434493 2.768473 4.468027 4.716880 5.609256 5.256422 4.002212 3.641553 5.388349 4.788371 3.092579 5.802588 5.116616 0.000000 4.042155 2.544838 5.072155 5.574105 6.328614 6.365643 7.037528 7.435606 2.671380 2.169800 3.440062 1.094770 3.949741 2.191909 3.450634 5.468733 4.870364 4.920963 6.413068 7.109514 6.272058 5.822627 6.995477 8.020874 6.575480 8.142133 8.113629 4.329135 0.000000 5.821179 4.959773 7.134785 7.667853 8.188187 8.130069 8.625707 9.112925 4.669292 3.437089 3.916879 2.173935 3.455555 1.095445 2.178196 4.734083 7.123481 7.081026 8.629002 9.116206 7.998642 7.342010 8.759662 9.536493 7.906671 9.983210 9.585993 5.011317 2.531255 0.000000 6.101154 6.192330 7.595726 8.205486 8.300160 8.264933 8.364334 8.974534 5.409055 3.915355 3.429643 3.438078 2.177910 2.177260 1.097019 2.758812 7.884034 7.868404 9.274066 9.361208 8.025831 7.307867 8.968139 9.125786 7.424830 9.985992 9.210582 4.344652 4.356579 2.502763 0.000000 6.104971 7.056169 7.573812 8.153068 7.902707 7.803350 7.548365 8.190138 5.962172 4.626687 3.442368 4.891555 2.181276 4.101824 2.700594 1.103960 8.151459 8.086124 9.243664 9.011967 7.644334 6.779076 8.526494 8.126662 6.474041 9.275528 8.169058 3.790393 5.970833 4.793763 2.473763 0.000000 5.429514 6.644055 6.835807 7.693367 6.924222 7.460911 6.675058 7.604979 5.487076 4.321947 3.037780 4.872049 2.177261 4.386872 3.130834 1.107288 7.366630 7.807991 8.720606 8.013800 6.469982 6.567674 8.345977 7.119515 5.625291 8.635159 7.683353 3.125374 5.944604 5.232529 3.268564 1.781673 0.000000 4.941238 6.381553 6.303922 6.851895 6.448475 6.339646 5.909043 6.552281 5.167915 4.132272 2.743388 4.894706 2.180886 4.601543 3.409253 1.104356 7.032086 6.962547 7.913989 7.549506 6.267081 5.348914 7.101180 6.437268 4.812336 7.642568 6.470106 2.576041 5.965940 5.541829 3.718695 1.787130 1.779932 0.000000 0.9329210 0.2850780 0.2414892 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7951 LenP2D= 26101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.74D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.461671802382 -693.500757532318 -0.039085729936 -693.717081601513 -0.216324069195 -692.709777675956 1.007303925558 -693.710352477555 -1.000574801599 -693.827872249597 -0.117519772042 -693.828493977958 -0.000621728361 -693.828774225119 -0.000280247160 -693.828836979416 -0.000062754297 -693.828843259006 -0.000006279590 -693.828930653839 -0.000087394833 -693.828930825723 -0.000000171884 -693.828930809607 0.000000016116 -693.828930933420 -0.000000123812 -693.828930947701 -0.000000014281 -693.828930948072 -0.000000000371 -693.828930948113 -0.000000000041 -693.828930948078 0.000000000035 -693.828930948 18 6.913979482949e+02 -3.832470420317e+03 1.339203500845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 983040000 MDV= 796533312 LenX= 796533312 LenY= 796494455 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67052694e-02 -1.11947011e+00 -2.22066859e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018700204 -0.026005966 0.008195402 -0.012622887 0.044833774 -0.007934918 -0.035284641 0.016284833 -0.000444185 -0.004130506 -0.001410362 -0.008555032 0.005342757 -0.005756017 0.003305089 -0.000435916 -0.002028046 -0.002797843 -0.001232153 -0.003733300 0.000992965 0.000058420 -0.004938758 -0.002261081 0.015926178 -0.013207404 0.004864834 -0.014033113 -0.001263047 0.009420074 0.002900237 -0.014124551 0.001931240 0.013471344 0.015549892 -0.006971413 0.001831969 -0.012796597 -0.000029399 0.006410961 0.007023941 -0.003161116 0.009754869 0.002586957 -0.003113933 0.000613314 -0.008323761 -0.002152952 -0.000866027 0.008064583 0.000553430 0.003628801 0.007561039 0.001651056 -0.006384312 0.003159790 0.000537793 -0.005151046 0.004932063 -0.001313948 0.000826879 0.003250600 0.006782858 0.007250500 -0.002268670 0.000874122 0.000094033 0.001007476 -0.007200193 -0.004202699 -0.004887670 0.003903225 0.006538782 -0.001813845 0.001906062 -0.007903342 0.002089201 -0.001935394 -0.000149381 -0.007010254 -0.003378818 -0.006206115 0.001328956 0.001335539 -0.005643248 0.005025938 0.000694772 0.004650441 0.003687459 -0.002390794 0.004868792 -0.004802482 -0.000859526 0.005232698 -0.002813628 -0.000967214 0.001156687 -0.004899531 0.006979895 -0.005012480 -0.004302611 0.001539402 0.044833774 0.008816302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.848601660804 -693.848616161135 -0.000014500331 -693.848616140405 0.000000020730 -693.848616201355 -0.000000060951 -693.848616207954 -0.000000006598 -693.848616209653 -0.000000001700 -693.848616209895 -0.000000000242 -693.848616209906 -0.000000000011 -693.848616209913 -0.000000000006 -693.848616210 9 6.902607501687e+02 -3.760871174568e+03 1.304202704321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 983040000 MDV= 796533312 LenX= 796533312 LenY= 796494455 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|34 H 1S|2S 1.13239 0.85928 0.94529 0.92232 0.98670 1.18279 1.24636 0.19645 0.37352 0.46735 1.13252 0.85916 0.97336 0.86133 1.30069 1.05087 1.02582 0.44146 0.23152 0.38587 1.17451 0.81399 0.74615 0.59397 0.66926 0.93553 0.91844 -0.00107 0.08297 0.06007 1.17428 0.81421 0.72405 0.63596 0.91560 0.89091 0.86027 0.21534 0.13073 0.08744 1.17428 0.81420 0.72337 0.64420 0.90537 0.86360 0.89795 0.17392 0.06497 0.17329 1.17429 0.81428 0.72277 0.62522 0.90706 0.85598 0.89365 0.16899 0.07082 0.15115 1.17429 0.81428 0.72317 0.62462 0.91626 0.87021 0.86947 0.18628 0.12980 0.08380 1.17431 0.81428 0.72313 0.62478 0.88797 0.90205 0.86188 0.16589 0.15506 0.07424 1.17461 0.81383 0.80345 0.24248 0.88013 0.83777 0.73226 0.06643 0.09232 0.16816 1.17435 0.81387 0.75360 0.46258 0.89024 0.92210 0.79842 -0.06584 -0.19555 0.22156 1.17438 0.81390 0.75034 0.59533 0.94046 0.91854 0.75233 0.14945 0.16354 0.22910 1.17440 0.81402 0.75399 0.56686 0.91254 0.94989 0.74448 0.04022 0.18204 0.22275 1.17443 0.81403 0.75815 0.38131 0.91653 0.89878 0.75567 -0.23939 -0.12192 0.20427 1.17441 0.81414 0.75572 0.51688 0.93193 0.91748 0.75780 0.07511 0.02375 0.24312 1.17442 0.81406 0.75556 0.55088 0.93085 0.91517 0.75465 0.17044 0.08850 0.23835 1.17419 0.81432 0.72321 0.73361 0.93399 0.87244 0.92558 0.24744 0.15472 0.23097 0.51422 0.23953 0.51272 0.24203 0.51132 0.28848 0.51130 0.29473 0.51271 0.27094 0.51242 0.27678 0.51494 0.28627 0.51522 0.28590 0.51259 0.27932 0.51355 0.29800 0.51525 0.28329 0.51242 0.21930 0.51047 0.21822 0.51566 0.25366 0.51593 0.24998 0.51037 0.26564 0.50681 0.25530 0.50953 0.26152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.312443 -0.262617 0.006180 -0.448797 -0.435135 -0.384210 -0.392165 -0.383591 0.188546 0.224673 -0.487364 -0.361185 0.458138 -0.210341 -0.392885 -0.810477 0.246251 0.245249 0.200208 0.193975 0.216348 0.210800 0.198793 0.198878 0.208087 0.188449 0.201452 0.268276 0.271307 0.230679 0.234090 0.223985 0.237892 0.228953 0.00000 -7.00443993e-03 -1.03337911e+00 1.05237322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0178 -2.6266 0.2675 2.6402 -78.8587 -97.9918 -97.1859 -2.2629 -0.4949 -0.8040 12.4868 -6.6463 -5.8405 -2.2629 -0.4949 -0.8040 41.6861 -0.3911 19.0116 20.1901 12.8050 4.8429 -8.2724 9.3272 8.2976 -5.1538 -4285.5121 -1303.5232 -456.9210 -37.0969 -176.3312 6.0718 43.6086 -141.3543 38.3473 -916.4918 -882.3213 -285.1419 -4.1535 -51.6404 -4.9545 0 -693.8486162 3.436E-9 1.607E-5 9.2836153,-4.9413796,-4.3422357,-1.6824449,-0.3679733,-0.5977793 C01 [X(C14H18O2)] -0.0070044 -1.0333791 0.1052373 @ -0.000076430 0.000004530 0.000008762 0.000001698 -0.000005545 -0.000013171 0.000103989 -0.000012385 0.000005073 -0.000002791 -0.000002894 -0.000032770 -0.000021735 -0.000014612 0.000011878 -0.000002933 0.000020866 0.000006030 0.000004662 0.000011638 0.000007702 -0.000012460 0.000000898 -0.000000630 0.000027437 0.000016811 -0.000003737 -0.000037467 -0.000001576 0.000007374 0.000001514 -0.000017218 -0.000018805 0.000014635 0.000026053 0.000003823 -0.000014898 -0.000006314 0.000005776 0.000008046 -0.000003561 -0.000004172 0.000009564 0.000009476 0.000010073 0.000000359 -0.000004964 -0.000012274 -0.000003488 0.000006807 -0.000010272 -0.000003557 -0.000009770 -0.000007118 0.000001466 -0.000003456 0.000010680 0.000005897 0.000005497 -0.000004005 -0.000000877 0.000006160 0.000001509 0.000003410 -0.000000601 -0.000000311 0.000004864 -0.000007633 -0.000003663 0.000001157 -0.000000172 -0.000000649 -0.000002470 -0.000001312 0.000001605 0.000002895 -0.000001802 -0.000002225 0.000000416 0.000000118 0.000003119 -0.000006692 0.000003460 0.000003667 -0.000006070 -0.000004278 -0.000006465 0.000002106 -0.000003291 0.000001196 -0.000001357 -0.000007221 0.000001698 -0.000008069 -0.000005722 0.000003342 0.000008626 0.000002424 0.000011190 -0.000001448 -0.000000410 0.000015768 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,12,4,5,11,13,10,3,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000226939 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,8,6,7,14,15,12,4,5,11,13,10,3,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20172.inp" -scrdir="/scratch/" chk=000226939-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 000226939 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000405 0.000075 0.095529 0.018161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.441004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.5591181784 196 456 196 59 59 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,12,4,5,11,13,10,3,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335053 0.000000 1.509092 2.777447 0.000000 2.487876 3.308052 1.542247 0.000000 2.427999 4.188349 1.536772 2.564430 0.000000 3.048404 4.446995 2.563497 1.546619 2.988757 0.000000 3.005122 5.136395 2.563150 2.990145 1.548007 2.551310 0.000000 3.621448 5.453251 2.987063 2.554243 2.555575 1.548033 1.547855 0.000000 1.396561 1.258354 2.474370 3.208242 3.686580 3.998870 4.394914 4.869911 0.000000 2.399042 2.441672 3.797769 4.486122 4.777097 4.944194 5.213907 5.771927 1.494272 0.000000 2.773172 3.712170 4.281146 5.002233 4.892502 5.075739 4.974149 5.654604 2.547111 1.417627 0.000000 3.701048 2.885742 4.966798 5.550212 6.073081 6.124425 6.605048 7.089953 2.496676 1.418633 2.456680 0.000000 4.189028 4.904701 5.696601 6.370666 6.246236 6.330934 6.212287 6.888538 3.845308 2.465239 1.415955 2.855239 0.000000 4.841150 4.293378 6.217226 6.797927 7.200734 7.190076 7.575830 8.101990 3.793949 2.442210 2.821469 1.408809 2.467449 0.000000 5.030459 5.117525 6.516818 7.142218 7.270998 7.274720 7.406432 8.012357 4.312156 2.818352 2.434808 2.447572 1.419609 1.414748 0.000000 5.124610 6.251672 6.577607 7.248336 6.840791 6.945810 6.527366 7.260980 5.098611 3.858975 2.552008 4.374253 1.519155 3.861232 2.557024 0.000000 2.113060 2.417330 1.105720 2.185910 2.201512 3.519322 3.531436 3.989814 2.559806 4.002496 4.747968 4.967430 6.142404 6.301029 6.792077 7.163521 0.000000 2.710331 2.781626 2.174992 1.104914 3.508485 2.204632 3.988210 3.522610 2.934931 4.181455 4.919991 5.032383 6.229350 6.304710 6.810392 7.262482 2.507469 0.000000 3.430589 3.999805 2.151278 1.109723 2.852952 2.184190 3.411529 2.838182 4.121180 5.489082 6.061757 6.498541 7.446218 7.794846 8.201198 8.320438 2.464751 1.778150 0.000000 3.384899 4.787702 2.147423 2.855748 1.109343 3.415814 2.184939 2.843802 4.521255 5.740351 5.966289 6.971407 7.333926 8.164892 8.318295 7.949173 2.478039 3.850511 2.696998 0.000000 2.612824 4.344918 2.170377 3.509650 1.105785 3.982800 2.199592 3.519855 3.762791 4.688336 4.721594 5.960412 6.003752 7.012917 7.028650 6.550868 2.537078 4.325255 3.852603 1.782400 0.000000 2.751977 4.274099 2.858352 2.178144 3.391176 1.107816 2.821603 2.179956 3.605082 4.261932 4.235067 5.445398 5.397838 6.382698 6.358787 5.971452 3.862494 2.511716 3.093590 4.085622 4.201101 0.000000 4.050237 5.131923 3.514537 2.183638 3.995076 1.106810 3.515000 2.194935 4.832419 5.756453 5.941327 6.826224 7.132250 7.875535 8.005399 7.745331 4.347609 2.547316 2.498410 4.246866 5.033540 1.780547 0.000000 3.994372 6.133862 3.512818 3.994847 2.185280 3.515156 1.106894 2.194983 5.388329 6.150368 5.793681 7.554070 6.953048 8.472096 8.210550 7.097800 4.362595 5.036676 4.239314 2.496646 2.544907 3.833080 4.362723 0.000000 2.703556 5.011625 2.859083 3.395396 2.176836 2.822971 1.107589 2.180399 4.055433 4.583644 4.109470 5.999740 5.254122 6.829886 6.515156 5.461783 3.874816 4.212921 4.084629 3.091947 2.498500 2.641114 3.833422 1.781123 0.000000 4.349870 5.959293 3.373524 2.827532 2.830877 2.182579 2.182582 1.110477 5.559269 6.618988 6.628015 7.902311 7.908556 8.996902 8.996807 8.328805 4.195340 3.846186 2.659436 2.668189 3.849356 3.093819 2.510724 2.509807 3.094106 0.000000 4.396763 6.325200 4.001930 3.515196 3.516152 2.192269 2.191513 1.107051 5.632454 6.343853 6.027121 7.670076 7.129079 8.558307 8.320207 7.305098 5.045641 4.369163 3.844085 3.849212 4.364049 2.507443 2.535456 2.535826 2.507073 1.780754 0.000000 2.398639 4.010655 3.814958 4.569941 4.151928 4.452932 4.031137 4.801734 2.754045 2.168569 1.094604 3.439949 2.183205 3.915883 3.434493 2.768474 4.468027 4.716880 5.609255 5.256422 4.002212 3.641553 5.388349 4.788371 3.092579 5.802588 5.116615 0.000000 4.042154 2.544837 5.072155 5.574105 6.328613 6.365642 7.037527 7.435605 2.671380 2.169800 3.440062 1.094770 3.949740 2.191908 3.450633 5.468732 4.870364 4.920963 6.413067 7.109514 6.272058 5.822627 6.995476 8.020874 6.575480 8.142133 8.113628 4.329135 0.000000 5.821179 4.959773 7.134785 7.667853 8.188187 8.130068 8.625706 9.112924 4.669292 3.437089 3.916879 2.173935 3.455555 1.095445 2.178196 4.734084 7.123482 7.081026 8.629001 9.116206 7.998642 7.342010 8.759661 9.536494 7.906671 9.983210 9.585993 5.011318 2.531255 0.000000 6.101154 6.192330 7.595726 8.205486 8.300160 8.264932 8.364333 8.974533 5.409055 3.915355 3.429643 3.438078 2.177910 2.177260 1.097019 2.758812 7.884034 7.868404 9.274066 9.361208 8.025830 7.307866 8.968139 9.125786 7.424830 9.985992 9.210581 4.344652 4.356579 2.502763 0.000000 6.104972 7.056169 7.573812 8.153068 7.902707 7.803350 7.548365 8.190137 5.962173 4.626687 3.442368 4.891556 2.181276 4.101824 2.700594 1.103960 8.151459 8.086124 9.243664 9.011967 7.644335 6.779076 8.526493 8.126662 6.474041 9.275528 8.169058 3.790393 5.970833 4.793763 2.473763 0.000000 5.429513 6.644055 6.835807 7.693367 6.924222 7.460911 6.675058 7.604979 5.487076 4.321946 3.037780 4.872049 2.177261 4.386872 3.130834 1.107287 7.366629 7.807991 8.720605 8.013800 6.469982 6.567673 8.345976 7.119515 5.625291 8.635158 7.683353 3.125373 5.944603 5.232528 3.268563 1.781673 0.000000 4.941238 6.381552 6.303922 6.851895 6.448475 6.339645 5.909042 6.552280 5.167915 4.132271 2.743388 4.894706 2.180885 4.601542 3.409253 1.104356 7.032086 6.962547 7.913989 7.549506 6.267081 5.348913 7.101179 6.437268 4.812336 7.642567 6.470106 2.576041 5.965939 5.541829 3.718694 1.787131 1.779932 0.000000 C14H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,12,4,5,11,13,10,3,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9329210 0.2850780 0.2414892 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= 8778 NPrTT= 44346 LenC2= 7951 LenP2D= 26101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.74D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.501285774499 -693.498787227783 0.002498546716 -693.706567332990 -0.207780105207 -692.929315971481 0.777251361509 -693.774705330069 -0.845389358588 -693.846402902005 -0.071697571935 -693.848299824321 -0.001896922316 -693.848445458537 -0.000145634216 -693.848466790371 -0.000021331835 -693.848589546749 -0.000122756378 -693.848588756719 0.000000790031 -693.848590031395 -0.000001274677 -693.848590007290 0.000000024105 -693.848590120002 -0.000000112712 -693.848590121231 -0.000000001229 -693.848590121272 -0.000000000041 -693.848590121309 -0.000000000038 -693.848590121 17 6.902608782051e+02 -3.760871637590e+03 1.304203051085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203032. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 3.06D+02 9.01D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.47D+02 2.85D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 4.75D-01 6.28D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.18D-04 9.65D-04. 57 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.35D-08 1.92D-05. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.61D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 5.92D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.008 3.838 163.183 7.896 -3.219 101.614 324.943 13.067 324.017 22.162 -8.359 157.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2050.400S Mon Jan 8 15:49:00 2018 -18.79489 -18.75027 -10.02108 -9.95314 -9.92285 -9.92252 -9.91229 -9.91131 -9.90951 -9.90937 -9.89673 -9.89562 -9.89245 -9.88922 -9.88864 -9.88776 -0.99573 -0.91894 -0.78650 -0.75177 -0.70995 -0.69221 -0.67055 -0.66805 -0.62454 -0.58995 -0.55348 -0.54872 -0.53375 -0.51153 -0.47325 -0.45872 -0.44055 -0.42998 -0.41428 -0.40747 -0.39704 -0.38514 -0.38331 -0.37918 -0.37081 -0.36779 -0.35361 -0.34415 -0.34138 -0.33330 -0.33199 -0.31544 -0.31321 -0.30520 -0.30102 -0.29450 -0.27305 -0.26889 -0.25997 -0.24373 -0.23146 -0.22253 -0.22067 -0.08038 -0.04037 0.00824 0.05673 0.09048 0.09295 0.09819 0.10217 0.10633 0.11169 0.11319 0.12108 0.13104 0.13567 0.14202 0.15099 0.15469 0.15849 0.16339 0.17280 0.17639 0.18290 0.18609 0.18801 0.19445 0.20010 0.20788 0.21350 0.21734 0.22265 0.22703 0.23472 0.23603 0.24438 0.24489 0.25648 0.27521 0.27656 0.28183 0.29035 0.29916 0.30495 0.30848 0.31159 0.32474 0.32893 0.34135 0.34826 0.35335 0.36374 0.36719 0.37427 0.38272 0.38779 0.39548 0.39800 0.41400 0.41590 0.42555 0.43135 0.43400 0.44821 0.45273 0.46285 0.47212 0.48363 0.49263 0.49602 0.50637 0.52933 0.54381 0.55461 0.55841 0.60775 0.62202 0.62407 0.64222 0.68849 0.69781 0.71735 0.72204 0.73505 0.76111 0.81868 0.82436 0.85750 0.86646 0.88129 0.88771 0.92142 0.93974 0.95202 0.96512 0.97005 0.98463 1.02177 1.03434 1.03711 1.05599 1.06623 1.08182 1.08823 1.11041 1.11863 1.13020 1.14480 1.15754 1.17749 1.18431 1.20359 1.22457 1.25755 1.27225 1.29828 1.30843 1.34977 1.39414 1.42952 1.47115 1.70441 1.81552 22.28729 22.45883 22.49132 22.54774 22.58300 22.60764 22.60914 22.62680 22.65463 22.66995 22.67540 22.68177 22.70023 22.78386 41.53925 41.57682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.312344 -0.262639 0.005499 -0.448605 -0.434639 -0.384041 -0.391940 -0.383992 0.188614 0.224718 -0.487345 -0.361193 0.458042 -0.210388 -0.392820 -0.810549 0.246337 0.245289 0.200186 0.193862 0.216235 0.210762 0.198766 0.198853 0.208029 0.188523 0.201510 0.268305 0.271319 0.230702 0.234057 0.224004 0.237915 0.228968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.312344 -0.262639 0.251835 -0.003130 -0.024542 0.025488 0.014942 0.006041 0.188614 0.224718 -0.219040 -0.089874 0.458042 0.020314 -0.158763 -0.119662 0.00000 7.26929978e-03 1.03879183e+00 1.97750367e-03 2.00008355e+02 3.83767437e+00 1.63183060e+02 7.89569637e+00 -3.21934223e+00 1.01613881e+02 -42.4831 -8.4271 -5.9553 0.0004 0.0005 0.0008 8.7038 27.2915 42.3324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.2696 26.8317 42.1737 61.7207 72.0014 130.4006 151.8869 203.8726 215.2659 229.9195 248.3806 326.0565 337.1656 362.5765 398.0538 424.8847 456.7758 468.9624 477.2807 498.0978 522.0340 640.1643 658.9072 684.9847 723.9870 756.5554 774.7722 795.2209 812.9771 816.4856 864.5787 871.9253 880.9203 905.2561 916.6296 925.0687 949.4287 989.7038 997.1288 999.5135 1011.7434 1048.2396 1050.4579 1051.9795 1056.7965 1087.5488 1102.2014 1118.0127 1121.9133 1165.4242 1178.7317 1190.6909 1234.4699 1259.1146 1263.2384 1272.5842 1301.9870 1316.2793 1323.3738 1332.8765 1339.1693 1350.8871 1359.9733 1361.9930 1385.4888 1398.5589 1421.8974 1451.6585 1459.5165 1463.2876 1469.7090 1470.2386 1473.2171 1476.6817 1481.7058 1591.4579 1604.9846 1620.7927 2962.0865 2977.0795 2977.1841 2980.4839 2983.7717 2985.3248 3029.0163 3033.1749 3038.9502 3045.7544 3051.5092 3057.3718 3058.7515 3086.6521 3122.4919 3145.3617 3155.7943 3166.9839 1.0154 3.4694 3.9722 3.9180 5.9667 3.7058 3.8882 2.6246 3.0456 5.1174 2.7885 2.2095 4.2152 2.4844 2.4938 3.0092 3.2907 3.1689 2.3498 3.9386 4.8932 2.8385 6.7781 3.4458 2.4640 6.0407 1.5062 2.9422 2.9927 1.6605 2.2061 2.0785 2.5022 3.3002 1.3186 1.4157 1.4262 5.5500 1.5327 1.3592 2.7843 1.4754 1.8191 1.6871 2.4529 1.6253 1.5361 1.0357 2.0384 1.7236 1.1005 1.9915 1.2978 1.2820 2.1898 1.5366 1.3040 1.7156 1.5243 1.3946 1.4490 1.4472 1.4149 1.4845 7.6233 1.2300 2.7702 1.0850 1.0889 1.0872 1.2121 1.3040 1.0982 1.0934 1.5519 7.1385 7.2378 7.6640 1.0632 1.0387 1.0637 1.0633 1.0627 1.0619 1.0936 1.0896 1.0994 1.0992 1.1005 1.1004 1.0954 1.0998 1.0879 1.0920 1.0918 1.0980 0.0011 0.0015 0.0042 0.0088 0.0182 0.0371 0.0528 0.0643 0.0832 0.1594 0.1014 0.1384 0.2823 0.1924 0.2328 0.3201 0.4045 0.4106 0.3154 0.5757 0.7857 0.6854 1.7338 0.9526 0.7609 2.0371 0.5327 1.0962 1.1654 0.6522 0.9716 0.9310 1.1440 1.5935 0.6528 0.7138 0.7575 3.2030 0.8979 0.8000 1.6792 0.9551 1.1827 1.1000 1.6141 1.1326 1.0995 0.7627 1.5117 1.3793 0.9009 1.6636 1.1653 1.1974 2.0588 1.4662 1.3024 1.7513 1.5729 1.4598 1.5310 1.5560 1.5418 1.6225 8.6218 1.4175 3.2999 1.3471 1.3666 1.3716 1.5426 1.6608 1.4044 1.4047 2.0075 10.6524 10.9849 11.8620 5.4961 5.4241 5.5550 5.5652 5.5745 5.5760 5.9115 5.9064 5.9823 6.0076 6.0378 6.0604 6.0380 6.1735 6.2495 6.3651 6.4061 6.4882 0.6462 0.0430 0.9693 1.1751 0.8930 0.3315 0.2824 0.1713 3.0028 6.2809 2.1264 0.2008 7.4826 1.0037 1.6801 1.4750 4.5367 0.4576 1.7337 7.0951 0.4587 0.4058 3.2131 1.1713 53.0542 1.9331 0.2616 6.8973 4.6824 22.8412 11.4460 15.9360 6.2235 54.8431 1.4894 9.5220 4.6527 0.8747 10.2045 0.7502 30.1431 20.4036 84.4959 44.3630 146.5017 2.2279 0.4356 0.8184 15.6619 12.8549 4.9499 223.8427 8.9228 7.3347 152.5517 46.4375 3.1117 2.4418 10.6786 0.8378 1.0803 2.1020 2.2562 2.4829 1.7564 14.1267 0.2810 10.6744 10.3879 9.2778 22.3058 17.2740 13.4725 7.7212 7.7384 120.1164 57.1022 40.8207 41.3635 30.9190 5.6506 47.1690 16.3426 35.6725 78.8244 6.1826 62.9834 24.4901 36.6284 89.2935 21.1037 17.5939 10.5276 17.5379 4.1362 13.2998 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 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