Gaussian 09 GINC-KIMIK2021 CBGUSER 000146849 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:15,17,8,10,11,12,13,7,14,6,9,16,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:34OOOO1NC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;;s1;s7;s1;s6;s6;s9s10;s9s11;s2s6;s8;s3s4s5;s3;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30004.inp" -scrdir="/scratch/" chk=000146849.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 000146849 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 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 17 17 17 7 9 5 14 16 17 16 16 31 10 11 14 8 18 19 15 20 21 12 13 12 22 13 23 24 25 26 27 28 29 30 32 33 34 1.4269 1.361 1.4064 1.4211 1.366 1.4322 1.2269 1.3682 1.0138 1.3903 1.3903 1.5004 1.521 1.0961 1.0978 1.5181 1.0966 1.0966 1.3948 1.3948 1.395 1.0865 1.3948 1.0865 1.0865 1.0859 1.0979 1.0978 1.0946 1.0945 1.0947 1.0941 1.0942 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 16 2 2 16 10 10 11 1 1 1 8 8 18 7 7 7 15 15 20 1 1 12 6 6 12 6 6 13 9 9 10 9 9 11 2 2 2 6 6 26 8 8 8 28 28 29 3 3 4 3 3 3 32 32 33 1 2 3 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 9 14 17 16 31 31 11 14 14 8 18 19 18 19 19 15 20 21 20 21 21 12 13 13 12 22 22 13 23 23 10 24 24 11 25 25 6 26 27 26 27 27 28 29 30 29 30 30 4 5 5 32 33 34 33 34 34 117.0772 108.4046 115.831 115.788 118.6728 125.2309 120.66 119.6813 119.6587 108.8631 109.0082 111.5006 110.1362 107.8767 109.4448 111.8377 109.6296 109.5859 109.8121 109.8759 105.927 119.9612 120.042 119.9968 119.6628 120.9384 119.3987 119.672 120.9075 119.4201 120.0053 120.32 119.6748 120.0033 122.3299 117.6458 109.047 110.1268 110.0049 109.9315 110.1622 107.5572 111.0414 110.2723 111.003 108.0401 108.3108 108.0643 124.6505 109.8343 125.515 110.2329 110.2271 108.0968 110.7538 108.7322 108.7296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 14 14 5 5 5 17 17 16 16 16 2 2 31 31 11 11 14 14 10 10 14 14 10 10 10 11 11 11 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 1 1 13 13 1 1 12 12 6 6 22 22 6 6 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 9 9 5 5 14 14 14 16 16 17 17 17 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 8 18 19 12 13 16 31 6 26 27 4 5 32 33 34 3 4 3 4 12 22 12 22 13 23 13 23 2 26 27 2 26 27 15 20 21 15 20 21 15 20 21 28 29 30 28 29 30 28 29 30 10 24 10 24 11 25 11 25 9 24 9 24 9 25 9 25 150.8416 -88.995 31.9445 -150.0031 30.0552 150.0067 -23.952 179.9991 59.2938 -59.087 0.0085 179.8763 -61.2849 61.2822 179.9954 -176.0467 3.8197 -2.5377 177.3287 -0.003 179.8541 -179.9638 -0.1067 0.0009 179.7645 179.9618 -0.2746 89.996 -149.1791 -30.8217 -89.9653 30.8596 149.217 -179.3865 -57.3408 58.5172 61.15 -176.8043 -60.9464 -58.2447 63.8011 179.659 60.4865 -179.7904 -60.0619 -61.4546 58.2685 177.9971 -177.5835 -57.8604 61.8681 -179.9522 0.0945 -0.0105 -179.9638 179.9501 1.6598 0.0085 -178.2818 0.0077 179.9613 -179.8516 0.102 -0.0037 178.3655 -179.7709 -1.4016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 204 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= 9316 NPrTT= 47379 LenC2= 7457 LenP2D= 23823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00358 0.00526 0.00570 0.01059 0.01295 0.01463 0.01621 0.01634 0.02147 0.02157 0.02157 0.02163 0.02175 0.02185 0.02188 0.02198 0.02212 0.02262 0.02352 0.03751 0.04976 0.05471 0.05557 0.05602 0.05645 0.06739 0.06826 0.06969 0.08240 0.10291 0.10723 0.11125 0.11295 0.12106 0.13625 0.13697 0.14983 0.15676 0.15979 0.15996 0.16001 0.16008 0.16017 0.16051 0.16065 0.16112 0.16303 0.19893 0.21910 0.21995 0.22084 0.22322 0.22729 0.23132 0.24111 0.24893 0.25078 0.25144 0.25623 0.26968 0.29924 0.30570 0.30936 0.31629 0.33714 0.33924 0.34012 0.34061 0.34099 0.34170 0.34283 0.34293 0.34323 0.34331 0.34374 0.34516 0.35135 0.35221 0.35224 0.35552 0.35615 0.39139 0.41411 0.42480 0.43665 0.44433 0.46139 0.46485 0.46740 0.47205 0.47284 0.48540 0.53474 0.55290 0.90031 RFO step: Lambda=-6.77767304D-08. 1 2 3 0.00233860 0.00000237 0.00000000 0.00000152 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.78833 2.64755 2.72370 2.87506 2.66450 2.79341 2.37015 2.61806 1.93180 2.68796 2.67194 2.83903 2.89215 2.09853 2.09839 2.91869 2.08967 2.08966 2.68269 2.67957 2.65331 2.07107 2.66970 2.07289 2.06762 2.06669 2.08967 2.08673 2.09060 2.08654 2.09058 2.08542 2.08416 2.07745 2.06051 1.91341 1.99795 2.06519 1.98512 2.11183 2.06961 2.09469 2.11880 1.86925 1.91332 1.91229 1.93648 1.93627 1.89611 1.94780 1.89843 1.89936 1.92509 1.92536 1.86565 2.01384 2.17306 2.09628 2.10955 2.07983 2.09376 2.11831 2.08583 2.07905 2.09208 2.06921 2.12191 2.08052 2.11527 2.08739 1.85359 1.88766 1.86361 1.96718 1.96054 1.92537 1.94381 1.93226 1.94452 1.87921 1.88211 1.87915 2.18503 1.88441 2.21262 1.92860 1.92755 1.82764 1.90565 1.93546 1.93825 3.13134 -1.04947 1.02981 -3.12916 0.01394 1.50745 -2.13698 -3.01996 1.14744 -0.92457 -0.05674 3.03692 -1.09691 1.01346 3.10125 2.83736 -0.35313 0.23635 -2.95414 -0.00275 3.12847 -3.13052 0.00069 0.00657 -3.13347 3.13415 -0.00589 1.32847 -2.89080 -0.70274 -1.79891 0.26500 2.45307 -3.13666 -1.00883 1.01773 1.05896 -3.09640 -1.06984 -1.05047 1.07736 3.10392 1.04947 3.13975 -1.05277 -1.06290 1.02737 3.11804 -3.11997 -1.02970 1.06097 -3.13819 0.00335 0.00197 -3.13968 -3.14143 -0.00130 0.00174 -3.14131 -0.00145 3.14020 -3.13258 0.00906 -0.00609 3.13694 3.13395 -0.00620 -0.00002 0.00004 -0.00001 0.00002 -0.00008 0.00002 0.00012 -0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -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 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 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-0.00001 0.00006 -0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00008 -0.00003 0.00000 0.00008 0.00008 -0.00023 -0.00001 0.00009 -0.00124 -0.00123 -0.00140 0.00095 0.00098 -0.00026 0.00081 0.00159 0.00167 0.00163 0.00018 0.00024 -0.00198 -0.00221 -0.00203 0.00038 0.00044 -0.00082 -0.00077 0.00001 -0.00011 -0.00003 -0.00014 0.00003 0.00006 0.00007 0.00009 -0.00130 -0.00128 -0.00131 -0.00134 -0.00132 -0.00135 -0.00032 -0.00030 -0.00028 -0.00045 -0.00043 -0.00040 -0.00020 -0.00019 -0.00016 -0.00014 -0.00011 -0.00010 -0.00015 -0.00012 -0.00011 -0.00026 -0.00023 -0.00022 0.00011 0.00014 0.00008 0.00011 -0.00008 -0.00008 -0.00004 -0.00005 -0.00007 -0.00009 0.00005 0.00003 -0.00001 -0.00001 -0.00004 -0.00003 0.00004 0.00007 -0.00010 0.00016 -0.00003 0.00004 0.00002 -0.00011 -0.00004 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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0.00013 0.00009 0.00004 0.00003 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 -0.00015 0.00007 -0.00023 0.00017 -0.00028 -0.00009 0.00023 -0.00020 -0.00003 0.00005 0.00002 -0.00004 0.00002 0.00006 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00009 0.00010 0.00013 0.00025 0.00050 0.00034 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00009 -0.00005 0.00006 -0.00014 -0.00005 0.00001 -0.00007 0.00004 0.00002 0.00006 -0.00005 -0.00003 0.00009 -0.00001 -0.00007 0.00008 0.00003 -0.00006 0.00003 -0.00004 -0.00005 0.00009 -0.00007 -0.00013 0.00019 -0.00003 0.00003 -0.00009 -0.00003 0.00005 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00012 -0.00010 -0.00005 0.00004 -0.00004 -0.00013 0.00003 0.00016 -0.00101 -0.00104 -0.00114 0.00075 0.00091 -0.00058 0.00162 0.00197 0.00201 0.00197 0.00027 0.00035 -0.00319 -0.00336 -0.00317 0.00096 0.00104 -0.00145 -0.00136 0.00000 -0.00006 -0.00006 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00144 -0.00144 -0.00134 -0.00151 -0.00151 -0.00141 -0.00044 -0.00042 -0.00038 -0.00046 -0.00044 -0.00040 -0.00029 -0.00027 -0.00023 -0.00026 -0.00026 -0.00025 -0.00026 -0.00026 -0.00025 -0.00037 -0.00037 -0.00036 0.00010 0.00017 -0.00005 0.00002 -0.00011 -0.00008 0.00006 0.00008 0.00002 -0.00005 0.00009 0.00002 -0.00003 -0.00005 -0.00003 -0.00005 2.78819 2.64762 2.72347 2.87523 2.66422 2.79332 2.37038 2.61785 1.93177 2.68800 2.67196 2.83898 2.89217 2.09859 2.09843 2.91868 2.08967 2.08967 2.68272 2.67957 2.65328 2.07109 2.66966 2.07292 2.06762 2.06670 2.08969 2.08671 2.09062 2.08655 2.09060 2.08546 2.08417 2.07743 2.06043 1.91352 1.99808 2.06544 1.98562 2.11217 2.06962 2.09467 2.11881 1.86925 1.91335 1.91238 1.93643 1.93633 1.89597 1.94774 1.89844 1.89929 1.92513 1.92538 1.86570 2.01379 2.17303 2.09637 2.10955 2.07976 2.09384 2.11834 2.08577 2.07908 2.09203 2.06915 2.12200 2.08046 2.11515 2.08758 1.85357 1.88769 1.86351 1.96715 1.96060 1.92544 1.94379 1.93227 1.94451 1.87920 1.88212 1.87915 2.18502 1.88453 2.21252 1.92855 1.92759 1.82760 1.90552 1.93549 1.93841 3.13033 -1.05051 1.02867 -3.12841 0.01485 1.50687 -2.13536 -3.01799 1.14945 -0.92260 -0.05648 3.03727 -1.10010 1.01011 3.09808 2.83832 -0.35208 0.23490 -2.95550 -0.00274 3.12840 -3.13058 0.00056 0.00657 -3.13347 3.13421 -0.00582 1.32702 -2.89225 -0.70408 -1.80042 0.26349 2.45166 -3.13710 -1.00925 1.01734 1.05850 -3.09683 -1.07024 -1.05076 1.07709 3.10368 1.04922 3.13949 -1.05302 -1.06317 1.02711 3.11779 -3.12034 -1.03007 1.06061 -3.13809 0.00352 0.00191 -3.13966 -3.14153 -0.00138 0.00180 -3.14124 -0.00143 3.14014 -3.13249 0.00908 -0.00613 3.13689 3.13392 -0.00626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000016 0.009396 0.002339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.390063e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 17 17 17 7 9 5 14 16 17 16 16 31 10 11 14 8 18 19 15 20 21 12 13 12 22 13 23 24 25 26 27 28 29 30 32 33 34 1.4755 1.401 1.4413 1.5214 1.41 1.4782 1.2542 1.3854 1.0223 1.4224 1.4139 1.5023 1.5305 1.1105 1.1104 1.5445 1.1058 1.1058 1.4196 1.418 1.4041 1.096 1.4127 1.0969 1.0941 1.0936 1.1058 1.1043 1.1063 1.1042 1.1063 1.1036 1.1029 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 5 16 2 2 16 10 10 11 1 1 1 8 8 18 7 7 7 15 15 20 1 1 12 6 6 12 6 6 13 9 9 10 9 9 11 2 2 2 6 6 26 8 8 8 28 28 29 3 3 4 3 3 3 32 32 33 1 2 3 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 9 14 17 16 31 31 11 14 14 8 18 19 18 19 19 15 20 21 20 21 21 12 13 13 12 22 22 13 23 23 10 24 24 11 25 25 6 26 27 26 27 27 28 29 30 29 30 30 4 5 5 32 33 34 33 34 34 118.0588 109.6305 114.4741 118.3266 113.7391 120.9988 118.5801 120.017 121.398 107.0999 109.625 109.5659 110.9521 110.9399 108.6394 111.6005 108.7722 108.8254 110.2995 110.3151 106.8937 115.3846 124.5073 120.108 120.8685 119.1655 119.9633 121.37 119.5092 119.1208 119.8671 118.5567 121.5762 119.2053 121.1962 119.5985 106.2031 108.1552 106.7768 112.711 112.3309 110.3158 111.372 110.7102 111.4127 107.6706 107.8369 107.6673 125.1933 107.9689 126.774 110.5007 110.4403 104.7161 109.1855 110.8935 111.0534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 14 14 5 5 5 17 17 16 16 16 2 2 31 31 11 11 14 14 10 10 14 14 10 10 10 11 11 11 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 1 1 13 13 1 1 12 12 6 6 22 22 6 6 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 7 7 7 9 9 5 5 14 14 14 16 16 17 17 17 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 8 18 19 12 13 16 31 6 26 27 4 5 32 33 34 3 4 3 4 12 22 12 22 13 23 13 23 2 26 27 2 26 27 15 20 21 15 20 21 15 20 21 28 29 30 28 29 30 28 29 30 10 24 10 24 11 25 11 25 9 24 9 24 9 25 9 179.4127 -60.13 59.0036 -179.2879 0.7987 86.3703 -122.4398 -173.0311 65.7435 -52.9737 -3.2511 174.0027 -62.8483 58.0672 177.6886 162.5689 -20.2328 13.5419 -169.2598 -0.1574 179.2479 -179.3658 0.0396 0.3765 -179.5344 179.5734 -0.3375 76.1156 -165.6309 -40.2639 -103.0699 15.1836 140.5505 -179.7173 -57.8017 58.3114 60.674 -177.4104 -61.2973 -60.1874 61.7282 177.8413 60.1303 179.8943 -60.319 -60.8999 58.8641 178.6507 -178.7613 -58.9973 60.7894 -179.805 0.1921 0.1126 -179.8904 -179.9905 -0.0744 0.0998 -179.9841 -0.0831 179.92 -179.4837 0.5194 -0.3491 179.7334 179.5621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:15,17,8,10,11,12,13,7,14,6,9,16,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:34OOOO1NC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;;s1;s7;s1;s6;s6;s9s10;s9s11;s2s6;s8;s3s4s5;s3;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.251322 0.000000 9.746195 3.531584 0.000000 8.328578 2.707009 2.297197 0.000000 7.628033 1.406361 2.237463 2.308093 0.000000 4.141491 2.379525 5.803594 4.904080 3.622407 0.000000 1.426890 6.880937 10.387750 8.907759 8.264600 4.957308 0.000000 2.398479 8.124884 11.580220 9.933479 9.527011 6.278206 1.520972 0.000000 1.360959 4.930680 8.429440 7.119434 6.292195 2.780532 2.378262 3.609469 0.000000 3.658258 3.209219 6.438285 5.293246 4.437912 1.390271 4.750445 5.867567 2.416107 0.000000 3.658710 3.208693 6.667172 5.771106 4.437380 1.390321 4.154135 5.601783 2.415930 2.416031 0.000000 2.386189 4.431963 7.758140 6.431882 5.741227 2.407975 3.614146 4.601825 1.394844 1.394963 2.789660 0.000000 2.387162 4.431476 7.948965 6.830404 5.740690 2.407977 2.784595 4.257998 1.394846 2.789791 1.394785 2.415903 0.000000 5.641866 1.421057 4.464779 4.011824 2.293300 1.500375 6.419066 7.750804 4.280907 2.499956 2.499712 3.781693 3.781445 0.000000 3.755144 9.031568 12.443840 10.769183 10.413361 7.344430 2.517063 1.518060 4.837755 7.115311 6.494338 5.940912 5.181296 8.765641 0.000000 8.484819 2.350292 1.366048 1.226874 1.368161 4.679858 9.105167 10.260339 7.193374 5.274696 5.549007 6.540784 6.763801 3.495223 11.123550 0.000000 10.812050 4.716549 1.432157 2.702151 3.558030 7.018221 11.439152 12.546093 9.533309 7.522058 7.910434 8.800765 9.134778 5.762871 13.386992 2.371082 0.000000 2.063103 7.302502 10.822922 9.511133 8.641289 5.292187 1.096142 2.159342 2.876594 5.266166 4.307319 4.221298 2.939723 6.713905 2.776992 9.591282 11.951052 0.000000 2.095125 6.344290 9.790912 8.245625 7.718704 4.696617 1.097841 2.131609 2.531310 4.667028 3.824507 3.730430 2.600661 6.076382 2.719721 8.493695 10.799379 1.791088 0.000000 2.628802 7.966311 11.326509 9.542875 9.370489 6.270169 2.153277 1.096628 3.711148 5.701791 5.789173 4.436571 4.548523 7.714754 2.153041 9.981794 12.201867 3.063776 2.482416 0.000000 2.637318 8.767441 12.247130 10.664574 10.164010 6.757678 2.152665 1.096554 3.986404 6.236131 6.143524 4.892689 4.774334 8.255594 2.153795 10.946100 13.245768 2.495623 3.044822 1.750712 0.000000 4.531209 3.306656 6.108599 5.003923 4.339453 2.160207 5.699863 6.700275 3.396592 1.086495 3.404697 2.148111 3.876240 2.717334 8.000137 5.014086 7.102881 6.271355 5.638686 6.420485 7.018758 0.000000 4.532174 3.307735 6.533400 5.874159 4.339807 2.159924 4.798916 6.283024 3.396579 3.404477 1.086489 3.876105 2.148176 2.716377 6.997024 5.519098 7.821322 4.791717 4.365349 6.560593 6.872278 4.309033 0.000000 2.634100 5.239951 8.393588 6.975652 6.503100 3.391278 3.959989 4.633218 2.157848 2.151094 3.876177 1.086529 3.402695 4.649590 6.073846 7.183317 9.347152 4.668431 4.229368 4.307246 4.778159 2.466222 4.962630 0.000000 2.669829 5.223977 8.687538 7.613785 6.482525 3.376337 2.539302 4.049806 2.178250 3.874769 2.128403 3.414898 1.085882 4.627303 4.717305 7.527921 9.886909 2.368195 2.315609 4.556668 4.600291 4.961254 2.432495 4.321628 0.000000 6.104132 2.073272 4.659307 4.623000 2.543407 2.139989 6.770852 8.192701 4.768270 3.351821 2.636489 4.508915 4.005765 1.097885 9.121672 3.896778 6.050711 6.901461 6.429595 8.286464 8.688154 3.694591 2.449508 5.452021 4.669334 0.000000 6.107954 2.071691 4.412310 4.179507 2.539860 2.142824 7.056239 8.331794 4.772213 2.640736 3.353957 4.010260 4.511844 1.097786 9.458812 3.602527 5.671480 7.376764 6.828644 8.245577 8.740470 2.455681 3.694033 4.705006 5.433621 1.771335 0.000000 4.084728 8.652016 11.969590 10.247376 10.006926 7.195297 2.784005 2.167023 4.942105 7.082601 6.315278 6.035721 5.113889 8.540816 1.094634 10.648776 12.862838 3.152635 2.531549 2.512342 3.070602 7.977400 6.733684 6.273581 4.632016 8.894652 9.311966 0.000000 4.550518 9.945978 13.326124 11.566801 11.336215 8.277606 3.465963 2.157250 5.712236 7.937489 7.503804 6.707118 6.188020 9.710938 1.094475 11.988875 14.219474 3.773272 3.721710 2.480426 2.478777 8.758735 8.050251 6.697826 5.783400 10.120789 10.364156 1.771476 0.000000 4.088235 9.400923 12.852146 11.310021 10.759627 7.626016 2.780100 2.166565 5.151997 7.522747 6.641579 6.381089 5.314141 9.035113 1.094664 11.566037 13.866816 2.590608 3.087698 3.069879 2.515369 8.470823 7.036710 6.609284 4.670225 9.270749 9.755472 1.774662 1.771771 0.000000 8.013436 2.091390 2.459747 3.231302 1.013825 3.898002 8.671743 10.008115 6.657386 4.826730 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2.543262 1.544503 4.996369 7.427259 6.760145 6.188800 5.355876 9.158183 0.000000 8.342603 2.427296 1.409994 1.254228 1.385416 4.416225 9.426732 10.719732 7.027697 4.758734 5.609353 6.117836 6.815593 3.182860 11.950615 0.000000 10.644028 4.838009 1.478209 2.764684 3.615918 6.796469 11.792334 13.040162 9.363770 7.007050 8.017614 8.342799 9.223879 5.534984 14.316953 2.429018 0.000000 2.123916 7.402830 10.904879 9.325396 8.782116 5.177944 1.110493 2.188832 2.760819 5.110367 4.203195 4.084466 2.850980 6.600381 2.812402 9.570886 11.944755 0.000000 2.123109 7.030669 10.603778 9.200839 8.455279 5.165896 1.110418 2.188621 2.751908 5.096514 4.193048 4.071297 2.845019 6.584183 2.808269 9.326017 11.723087 1.804010 0.000000 2.625786 8.632614 12.038353 10.349869 10.069096 6.755633 2.157396 1.105805 3.958746 6.174885 6.145686 4.832132 4.789014 8.245447 2.189370 10.707273 12.984883 3.091119 2.521103 0.000000 2.630844 8.937293 12.304543 10.463916 10.344526 6.768211 2.158082 1.105801 3.968659 6.190866 6.154762 4.848218 4.794487 8.261622 2.189566 10.922264 13.186956 2.519282 3.091547 1.776593 0.000000 4.553394 3.106118 5.600871 3.525551 4.139355 2.178022 5.873599 6.960237 3.438284 1.095962 3.430171 2.170174 3.926068 2.729806 8.352552 4.203257 6.276264 6.117425 6.099643 6.953223 6.973870 0.000000 4.655809 3.578828 6.912542 6.008257 4.692169 2.174936 4.966674 6.494872 3.432735 3.434804 1.096926 3.916340 2.169653 2.756486 7.268339 5.784852 8.157661 4.725446 4.714875 6.901495 6.909991 4.338515 0.000000 2.561449 5.151378 8.041858 6.014691 6.421002 3.458667 4.034437 4.773773 2.167362 2.185729 3.913316 1.094138 3.439389 4.717546 6.274519 6.657203 8.739367 4.514107 4.500294 4.666558 4.685897 2.524445 5.010177 0.000000 2.786762 5.432791 8.983041 7.720454 6.769579 3.447926 2.596178 4.116153 2.193899 3.923694 2.172132 3.457256 1.093648 4.714648 4.784574 7.734211 10.154374 2.353252 2.355723 4.638227 4.637400 5.019589 2.486755 4.349742 0.000000 6.277761 2.141485 4.718334 4.001393 2.701554 2.182353 6.984288 8.459290 4.885666 3.459134 2.688482 4.631555 4.093973 1.105806 9.441367 3.666129 5.898206 6.814663 6.867401 8.758016 8.720050 3.792032 2.451716 5.602337 4.773476 0.000000 6.227016 2.122250 4.141832 2.633626 2.575816 2.176487 7.246481 8.588699 4.869218 2.752368 3.386975 4.120377 4.581259 1.104252 9.781108 2.849269 5.005376 7.184413 7.329493 8.794219 8.679505 2.582594 3.695596 4.855952 5.511189 1.813860 0.000000 4.156070 9.650087 13.222594 11.794629 11.073000 7.767599 2.816295 2.203349 5.204873 7.621112 6.751426 6.458052 5.389038 9.192440 1.106300 11.947139 14.336971 3.186657 2.626747 2.555906 3.115965 8.582069 7.164323 6.642882 4.716492 9.426323 9.914956 0.000000 4.607746 10.691812 14.200197 12.555882 12.126515 8.656915 3.503256 2.193356 5.891150 8.283407 7.790279 6.984021 6.379146 10.138884 1.104150 12.866210 15.205137 3.822552 3.818575 2.531905 2.532984 9.153458 8.340749 6.931937 5.863445 10.469824 10.723375 1.784550 0.000000 4.160657 9.927227 13.468833 11.897235 11.327579 7.780520 2.818397 2.203853 5.214142 7.635831 6.761773 6.471693 5.395917 9.209006 1.106288 12.143287 14.523238 2.633629 3.183190 3.116158 2.556038 8.600505 7.174686 6.657810 4.717775 9.392891 9.814590 1.788168 1.784502 0.000000 8.334819 2.075749 2.406118 3.255338 1.022262 4.381644 9.165834 10.559422 6.993552 5.184067 5.153808 6.448856 6.435275 3.155333 11.606237 2.103140 3.880609 9.285496 8.842164 10.579293 10.950124 5.045537 5.001616 7.206659 7.153200 3.179292 3.488456 11.427270 12.590643 11.775582 0.000000 10.701640 5.119770 2.132030 2.800463 3.953104 6.810630 11.861847 13.115471 9.411922 7.020974 8.052522 8.375585 9.273019 5.520824 14.401715 2.738869 1.103555 11.932478 11.877670 13.132437 13.185973 6.271400 8.193207 8.771173 10.212292 5.840293 4.821865 14.491339 15.292655 14.542016 4.363866 0.000000 10.476060 5.010428 2.130767 2.697058 3.992755 6.890987 11.697258 12.863170 9.266202 6.886905 8.181337 8.147742 9.285173 5.790964 14.196078 2.702262 1.102888 11.934464 11.656190 12.729722 12.986164 6.053056 8.454459 8.418994 10.264580 6.332056 5.242705 14.238641 15.034229 14.471562 4.364335 1.798372 0.000000 11.619274 5.634374 2.054087 3.830342 4.314149 7.721653 12.730970 14.000199 10.327003 8.010896 8.881986 9.349525 10.121296 6.413341 15.248000 3.314718 1.099340 12.884819 12.607246 13.934325 14.186626 7.318694 8.939116 9.770988 11.014774 6.670511 5.961427 15.222420 16.150439 15.457041 4.346505 1.814305 1.815496 0.000000 2.1398856 0.1177469 0.1140837 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= 188 189 189 189 189 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 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= 9316 NPrTT= 47379 LenC2= 7376 LenP2D= 23572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 189 189 189 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -821.648008198765 -821.568787920300 0.079220278465 -821.877350255169 -0.308562334869 -821.852864689327 0.024485565842 -821.961328575839 -0.108463886512 -821.996294114323 -0.034965538484 -821.996719623754 -0.000425509431 -821.996903539822 -0.000183916068 -821.996915870503 -0.000012330681 -821.996921638121 -0.000005767618 -821.996920783960 0.000000854161 -821.996921920874 -0.000001136914 -821.996921918193 0.000000002681 -821.996921938161 -0.000000019968 -821.996921939097 -0.000000000937 -821.996921939091 0.000000000006 -821.996921939121 -0.000000000030 -821.996921939 17 8.193975943182e+02 -4.192692225469e+03 1.415765034434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77436904e-01 -9.27993761e-01 -8.38704789e-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 8 8 7 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 0.011753888 -0.004695567 0.031511366 0.008975625 0.031991227 -0.002614538 -0.015291777 -0.028409995 -0.019412422 0.010430227 0.034020605 0.022621407 -0.018984893 -0.003313275 -0.000459820 -0.027664807 -0.003143654 -0.007209430 0.017715402 0.012120778 -0.007679341 0.001330512 -0.005502595 0.007342478 -0.006760378 -0.001346235 -0.008362272 0.006756832 -0.001263586 0.010343962 0.006716535 0.001370087 -0.006395836 0.000283524 -0.003506835 0.017978727 -0.006757123 0.000147500 -0.019904360 0.018031661 -0.026572849 0.004900515 0.003042854 0.002493597 -0.002204869 0.010726306 -0.012516743 -0.006227720 -0.013651030 0.009521119 0.005575142 0.003396656 -0.002280660 -0.009140720 -0.007088967 0.002521660 -0.004204955 -0.004583113 0.002370932 0.004406986 0.003328459 -0.005532545 0.002212712 -0.004552250 -0.000509832 0.003821495 -0.003533697 -0.000037069 -0.005295467 0.004849695 0.000681824 0.003951760 0.005998065 0.001459939 -0.001982132 -0.001381490 -0.004303653 -0.010276877 -0.004210233 -0.005554735 0.006643915 -0.003232931 0.006004187 -0.003596015 0.005069290 0.003473346 0.001737998 0.003584858 -0.002255892 -0.006458460 -0.003988159 -0.003581242 -0.005807219 0.000996651 0.004306126 0.006494599 0.000742410 0.007653891 0.001556758 -0.002048603 -0.005809859 -0.003867369 0.034020605 0.010449569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.029566042896 -822.029618680490 -0.000052637594 -822.029617868554 0.000000811936 -822.029667487847 -0.000049619293 -822.029667454953 0.000000032895 -822.029667676250 -0.000000221298 -822.029667748162 -0.000000071911 -822.029667763092 -0.000000014930 -822.029667763410 -0.000000000319 -822.029667763426 -0.000000000015 -822.029667763463 -0.000000000038 -822.029667763 11 8.181380468104e+02 -4.162684509258e+03 1.401813423553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13233 0.85935 0.94462 0.90840 0.97568 1.28857 1.16523 0.17402 0.45395 0.36343 1.13269 0.85898 0.97351 0.94316 0.82976 1.08919 1.39617 0.17336 0.34454 0.47243 1.13238 0.85935 0.94914 0.88574 0.97422 1.28499 1.16064 0.18350 0.48394 0.39138 1.13253 0.85919 0.97509 0.85020 1.25724 1.06860 1.05522 0.42824 0.39657 0.25198 1.15927 0.83108 0.83880 0.71073 0.82150 1.22376 0.99807 0.08754 0.45594 0.18393 1.17433 0.81404 0.75188 0.39212 0.89056 0.81263 0.90408 -0.15660 0.17814 -0.21589 1.17443 0.81416 0.74772 0.61577 0.78456 0.95777 0.83625 0.03409 0.17881 0.11346 1.17427 0.81425 0.72477 0.61636 0.84700 0.92982 0.88966 0.05553 0.20465 0.13786 1.17448 0.81403 0.77847 0.30545 0.78721 0.80313 0.93573 -0.06727 0.17488 -0.05663 1.17441 0.81403 0.75564 0.55319 0.92858 0.75903 0.91611 0.11845 0.21123 0.09894 1.17441 0.81399 0.75197 0.56814 0.91182 0.76927 0.92214 0.07854 0.24550 0.17726 1.17434 0.81410 0.74905 0.54978 0.90691 0.79996 0.92257 0.03909 0.24163 0.17692 1.17431 0.81414 0.74599 0.52403 0.92761 0.81355 0.89955 0.09024 0.25915 0.10225 1.17444 0.81401 0.74646 0.70971 0.86346 0.74671 0.97460 0.08969 0.08811 0.23047 1.17425 0.81441 0.72397 0.68520 0.88550 0.91986 0.89841 0.17322 0.21512 0.18837 1.17454 0.81443 0.80605 0.12745 0.81085 0.79250 0.86310 0.05924 0.15924 0.06006 1.17437 0.81436 0.75160 0.66990 0.82668 0.97067 0.82951 0.14013 0.19952 0.11965 0.51426 0.28453 0.51415 0.28333 0.51182 0.26843 0.51192 0.26891 0.51318 0.22890 0.51613 0.25607 0.51165 0.23730 0.51667 0.23694 0.51568 0.27679 0.51154 0.25034 0.51031 0.27961 0.51055 0.26135 0.51035 0.27995 0.48784 0.18192 0.51079 0.25133 0.51001 0.24502 0.51330 0.25546 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 O O N 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 -0.265570 -0.213781 -0.305278 -0.274855 -0.310613 0.454719 -0.257028 -0.394166 0.350514 -0.329621 -0.413039 -0.374351 -0.350827 -0.437649 -0.678305 0.332549 -0.496391 0.201209 0.202525 0.219756 0.219167 0.257921 0.227798 0.251047 0.246391 0.207530 0.238116 0.210078 0.228100 0.209708 0.330244 0.237881 0.244978 0.231243 0.00000 3.62924153e-01 -3.07781736e-01 -1.04801144e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9225 -0.7823 -2.6638 2.9255 -67.6281 -102.4831 -96.9995 2.3600 -2.4960 1.5668 21.4088 -13.4462 -7.9626 2.3600 -2.4960 1.5668 -79.7048 -42.3557 -2.1036 -5.1756 -2.5678 -0.4158 -5.5978 -12.0867 2.7348 -0.2794 -8870.6733 -309.8899 -548.3249 -254.6285 -177.1575 -320.3156 -33.7354 132.9992 -21.2978 -1854.5972 -1908.2992 -145.8877 -19.1958 23.3977 -130.0188 0 -822.0296678 4.96E-9 3.171E-5 15.9169216,-9.9969239,-5.9199976,1.754587,-1.8556949,1.1649044 C01 [X(C12H17N1O4)] 0.3629242 -0.3077817 -1.0480114 @ 0.000050201 0.000031786 0.000026936 -0.000016165 0.000000346 0.000002342 0.000081268 -0.000039740 0.000008729 0.000043022 -0.000041126 0.000108743 -0.000004551 0.000050436 0.000061739 -0.000024353 -0.000001860 -0.000007814 -0.000015621 -0.000007991 0.000008889 0.000007543 0.000008718 0.000018896 -0.000049315 -0.000029113 -0.000048561 0.000028488 0.000008984 0.000008139 0.000027574 0.000008732 0.000020010 -0.000021389 -0.000005196 0.000025505 -0.000006809 -0.000005734 -0.000021155 0.000018566 -0.000023936 0.000001357 -0.000003704 -0.000002201 0.000000887 -0.000093619 0.000068555 -0.000192141 -0.000046909 0.000018196 0.000012706 -0.000005401 -0.000005344 -0.000008478 -0.000000755 0.000001588 -0.000009565 -0.000001637 -0.000000329 -0.000000342 -0.000003842 -0.000007072 -0.000003963 -0.000008594 -0.000002609 -0.000002818 -0.000007374 -0.000000027 -0.000004532 0.000011284 -0.000000397 -0.000004539 0.000015009 0.000010337 0.000009639 0.000002528 0.000005300 -0.000005565 -0.000004059 0.000001986 -0.000004142 -0.000002921 0.000002272 0.000000185 0.000000060 0.000002056 0.000002251 0.000001525 -0.000002147 0.000001087 -0.000007297 -0.000029495 -0.000003689 0.000006041 -0.000005612 0.000000378 0.000017079 -0.000013774 0.000007655 0.000014126 0.000004413 -0.000008771 222.1326999999999 AuxInfo=1/0/N:15,17,8,10,11,12,13,7,14,6,9,16,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:34OOOO1NC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;;s1;s7;s1;s6;s6;s9s10;s9s11;s2s6;s8;s3s4s5;s3;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000146849 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:15,17,8,10,11,12,13,7,14,6,9,16,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:34OOOO1NC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;;s1;s7;s1;s6;s6;s9s10;s9s11;s2s6;s8;s3s4s5;s3;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21833.inp" -scrdir="/scratch/" chk=000146849-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146849 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 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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| 0.000188 0.000042 0.074729 0.029571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223399e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.7033655409 204 476 204 64 64 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 0 222.1326999999999 AuxInfo=1/0/N:15,17,8,10,11,12,13,7,14,6,9,16,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:34OOOO1NC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;;s1;s7;s1;s6;s6;s9s10;s9s11;s2s6;s8;s3s4s5;s3;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.318788 0.000000 9.710397 3.595428 0.000000 7.962055 2.860145 2.366352 0.000000 7.734070 1.441322 2.261134 2.360713 0.000000 4.238721 2.418136 5.749720 4.288892 3.700301 0.000000 1.475521 7.245341 10.761735 9.165704 8.668805 5.159804 0.000000 2.418157 8.605513 12.069650 10.374073 10.037372 6.548051 1.530459 0.000000 1.401025 4.976984 8.391654 6.708610 6.381232 2.840838 2.466739 3.736997 0.000000 3.682707 3.122382 6.159479 4.298884 4.379667 1.422406 4.908942 6.099397 2.443760 0.000000 3.757228 3.388637 6.862183 5.633264 4.676430 1.413929 4.313196 5.807686 2.441594 2.438581 0.000000 2.384000 4.373520 7.510956 5.624619 5.706452 2.458457 3.740310 4.790865 1.419618 1.404071 2.819432 0.000000 2.494871 4.580027 8.111716 6.716809 5.949749 2.464691 2.901501 4.403771 1.417968 2.830145 1.412742 2.458758 0.000000 5.740219 1.521418 4.440523 3.277254 2.421881 1.502348 6.636756 8.044457 4.343084 2.533443 2.543540 3.828480 3.845761 0.000000 3.810137 9.734781 13.273647 11.692275 11.162822 7.693284 2.543262 1.544503 4.996369 7.427260 6.760145 6.188801 5.355876 9.158184 0.000000 8.342603 2.427296 1.409994 1.254229 1.385416 4.416225 9.426732 10.719732 7.027698 4.758734 5.609354 6.117836 6.815593 3.182860 11.950616 0.000000 10.644028 4.838008 1.478208 2.764684 3.615917 6.796468 11.792333 13.040161 9.363770 7.007050 8.017614 8.342798 9.223879 5.534983 14.316953 2.429017 0.000000 2.123915 7.402829 10.904879 9.325395 8.782116 5.177944 1.110493 2.188831 2.760818 5.110366 4.203194 4.084465 2.850980 6.600381 2.812403 9.570886 11.944754 0.000000 2.123110 7.030670 10.603779 9.200839 8.455279 5.165897 1.110418 2.188620 2.751908 5.096515 4.193048 4.071297 2.845020 6.584183 2.808269 9.326017 11.723087 1.804011 0.000000 2.625786 8.632613 12.038353 10.349868 10.069096 6.755633 2.157395 1.105805 3.958745 6.174884 6.145686 4.832132 4.789014 8.245447 2.189369 10.707273 12.984882 3.091118 2.521102 0.000000 2.630844 8.937293 12.304543 10.463916 10.344526 6.768211 2.158082 1.105800 3.968659 6.190865 6.154762 4.848218 4.794487 8.261622 2.189566 10.922265 13.186955 2.519282 3.091546 1.776592 0.000000 4.553394 3.106118 5.600871 3.525550 4.139355 2.178022 5.873599 6.960237 3.438285 1.095962 3.430172 2.170174 3.926069 2.729806 8.352552 4.203257 6.276263 6.117425 6.099643 6.953223 6.973870 0.000000 4.655809 3.578828 6.912542 6.008257 4.692169 2.174935 4.966674 6.494871 3.432735 3.434804 1.096925 3.916340 2.169652 2.756487 7.268339 5.784852 8.157661 4.725446 4.714875 6.901494 6.909990 4.338514 0.000000 2.561449 5.151379 8.041858 6.014691 6.421002 3.458668 4.034437 4.773772 2.167362 2.185729 3.913317 1.094138 3.439389 4.717547 6.274519 6.657204 8.739367 4.514106 4.500294 4.666557 4.685896 2.524446 5.010177 0.000000 2.786762 5.432792 8.983041 7.720454 6.769579 3.447926 2.596178 4.116152 2.193899 3.923694 2.172132 3.457256 1.093648 4.714649 4.784574 7.734211 10.154373 2.353252 2.355724 4.638226 4.637400 5.019590 2.486755 4.349742 0.000000 6.277761 2.141485 4.718334 4.001392 2.701554 2.182353 6.984288 8.459290 4.885666 3.459135 2.688483 4.631555 4.093973 1.105806 9.441368 3.666129 5.898205 6.814663 6.867402 8.758016 8.720050 3.792031 2.451716 5.602337 4.773476 0.000000 6.227016 2.122250 4.141832 2.633625 2.575816 2.176487 7.246481 8.588699 4.869218 2.752369 3.386976 4.120377 4.581259 1.104252 9.781109 2.849269 5.005375 7.184413 7.329493 8.794219 8.679505 2.582594 3.695597 4.855953 5.511190 1.813860 0.000000 4.156070 9.650087 13.222595 11.794629 11.073000 7.767599 2.816296 2.203349 5.204873 7.621112 6.751426 6.458052 5.389039 9.192440 1.106300 11.947140 14.336971 3.186657 2.626746 2.555906 3.115965 8.582070 7.164323 6.642882 4.716492 9.426323 9.914956 0.000000 4.607747 10.691812 14.200197 12.555881 12.126514 8.656915 3.503256 2.193356 5.891150 8.283407 7.790279 6.984021 6.379146 10.138884 1.104150 12.866211 15.205137 3.822552 3.818575 2.531905 2.532983 9.153458 8.340748 6.931936 5.863445 10.469825 10.723374 1.784550 0.000000 4.160657 9.927227 13.468833 11.897234 11.327579 7.780520 2.818397 2.203853 5.214142 7.635831 6.761773 6.471692 5.395917 9.209006 1.106288 12.143287 14.523238 2.633629 3.183190 3.116158 2.556038 8.600505 7.174686 6.657810 4.717774 9.392892 9.814590 1.788169 1.784502 0.000000 8.334819 2.075749 2.406117 3.255338 1.022261 4.381644 9.165834 10.559422 6.993553 5.184067 5.153809 6.448856 6.435275 3.155333 11.606237 2.103140 3.880609 9.285496 8.842165 10.579292 10.950124 5.045537 5.001616 7.206660 7.153200 3.179292 3.488456 11.427270 12.590642 11.775582 0.000000 10.701640 5.119770 2.132030 2.800464 3.953105 6.810630 11.861846 13.115470 9.411923 7.020975 8.052523 8.375585 9.273019 5.520824 14.401715 2.738869 1.103555 11.932478 11.877670 13.132437 13.185973 6.271400 8.193208 8.771174 10.212292 5.840293 4.821865 14.491339 15.292655 14.542016 4.363866 0.000000 10.476060 5.010428 2.130767 2.697058 3.992755 6.890987 11.697258 12.863170 9.266203 6.886906 8.181338 8.147742 9.285173 5.790965 14.196078 2.702263 1.102889 11.934464 11.656191 12.729722 12.986164 6.053056 8.454459 8.418995 10.264581 6.332056 5.242705 14.238641 15.034229 14.471563 4.364335 1.798372 0.000000 11.619274 5.634374 2.054087 3.830343 4.314149 7.721653 12.730970 14.000199 10.327004 8.010896 8.881987 9.349526 10.121296 6.413341 15.248000 3.314718 1.099341 12.884819 12.607247 13.934325 14.186626 7.318694 8.939116 9.770989 11.014775 6.670511 5.961427 15.222420 16.150439 15.457041 4.346504 1.814306 1.815497 0.000000 C12H17NO4 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 0 222.1326999999999 AuxInfo=1/0/N:15,17,8,10,11,12,13,7,14,6,9,16,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:34OOOO1NC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;;s1;s7;s1;s6;s6;s9s10;s9s11;s2s6;s8;s3s4s5;s3;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1398854 0.1177469 0.1140837 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 7376 LenP2D= 23572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 189 189 189 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -821.705710815255 -821.605925602603 0.099785212652 -821.905391436171 -0.299465833568 -821.860963767460 0.044427668712 -821.985705281846 -0.124741514386 -822.029001051157 -0.043295769311 -822.029324183772 -0.000323132615 -822.029567329936 -0.000243146164 -822.029585794322 -0.000018464386 -822.029639170481 -0.000053376159 -822.029637072132 0.000002098349 -822.029639584065 -0.000002511933 -822.029639607585 -0.000000023520 -822.029639632300 -0.000000024715 -822.029639634833 -0.000000002533 -822.029639634897 -0.000000000064 -822.029639634913 -0.000000000016 -822.029639635 17 8.181383056318e+02 -4.162685119899e+03 1.401813809091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942136. 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= 20910 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= 8.96D-15 1.00D-09 XBig12= 3.59D+02 1.27D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 1.19D+02 2.58D+00. 102 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 4.02D-01 6.51D-02. 102 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 1.16D-04 9.20D-04. 65 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 1.02D-08 1.92D-05. 8 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 1.25D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.00D-09 XBig12= 5.12D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.582 1.198 139.259 3.854 0.347 91.540 361.487 -9.720 285.612 7.362 6.156 149.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.500S 2017-07-20T13:34:09.000+02:00 -18.80638 -18.80165 -18.78946 -18.74788 -14.06515 -10.04426 -9.96468 -9.95392 -9.94880 -9.94457 -9.91018 -9.90869 -9.90647 -9.90431 -9.90109 -9.90084 -9.89332 -1.01436 -0.97319 -0.96589 -0.92458 -0.79777 -0.77378 -0.72298 -0.68993 -0.67849 -0.64923 -0.62975 -0.59705 -0.55940 -0.54819 -0.53342 -0.51939 -0.49753 -0.47995 -0.45975 -0.43699 -0.43517 -0.42987 -0.41827 -0.39912 -0.39470 -0.38780 -0.37987 -0.37512 -0.37481 -0.37103 -0.36244 -0.33991 -0.33411 -0.32776 -0.31967 -0.31285 -0.30944 -0.30423 -0.29854 -0.27693 -0.27391 -0.25021 -0.24194 -0.22931 -0.22640 -0.20993 -0.19261 -0.04158 -0.03683 -0.01480 0.01730 0.05004 0.05892 0.07756 0.07942 0.08956 0.09308 0.10296 0.10769 0.11405 0.11679 0.12592 0.14921 0.15108 0.15188 0.15446 0.16354 0.16632 0.17056 0.17090 0.17566 0.17901 0.18284 0.19191 0.20305 0.21419 0.21748 0.22160 0.22648 0.23856 0.24473 0.26294 0.27182 0.27394 0.28045 0.28538 0.28984 0.29686 0.30685 0.30861 0.31389 0.32318 0.32587 0.32835 0.33365 0.34223 0.35519 0.35841 0.36702 0.37790 0.38798 0.39505 0.40371 0.40789 0.41551 0.42498 0.43625 0.43696 0.44973 0.45724 0.46846 0.48106 0.49050 0.50644 0.52072 0.52816 0.57375 0.57895 0.60445 0.61482 0.62428 0.64896 0.67330 0.68190 0.70235 0.72436 0.72676 0.75934 0.78431 0.79806 0.82072 0.82399 0.83300 0.84506 0.85384 0.87202 0.87976 0.89856 0.91621 0.93768 0.94123 0.95148 0.97081 0.98890 1.00517 1.03322 1.03526 1.04167 1.04984 1.05910 1.07640 1.08099 1.09853 1.10786 1.11119 1.11908 1.13909 1.15235 1.18184 1.20597 1.28753 1.33220 1.34322 1.36038 1.37297 1.48290 1.64608 1.67550 1.70627 1.79753 22.29571 22.34483 22.49126 22.50251 22.52602 22.57420 22.58862 22.59938 22.64828 22.65844 22.71284 22.78525 31.42774 41.47981 41.50504 41.53397 41.56670 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 O O N 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 -0.265563 -0.213804 -0.305234 -0.274828 -0.310634 0.454960 -0.257057 -0.394192 0.350476 -0.329719 -0.413099 -0.374348 -0.350822 -0.437627 -0.678285 0.332460 -0.496379 0.201221 0.202545 0.219767 0.219183 0.257903 0.227786 0.251041 0.246387 0.207534 0.238100 0.210075 0.228097 0.209705 0.330261 0.237875 0.244981 0.231234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.265563 -0.213804 -0.305234 -0.274828 0.019627 0.454960 0.146709 0.044758 0.350476 -0.071816 -0.185313 -0.123307 -0.104435 0.008006 -0.030408 0.332460 0.217712 0.00000 3.58920461e-01 1.08600621e+00 -1.28842634e-01 2.56581525e+02 1.19830065e+00 1.39258860e+02 3.85406906e+00 3.47171064e-01 9.15400965e+01 -14.8702 -5.5211 0.0005 0.0009 0.0010 3.0882 8.2515 21.1969 38.3296 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 6.2194 21.0715 38.2076 49.4678 59.5060 71.1337 79.5860 93.4627 101.4496 138.7178 144.0228 186.1653 222.2326 227.9199 243.9362 269.2951 297.7211 332.7482 347.4836 380.0354 415.4091 465.1291 469.4515 494.0587 520.7695 589.0941 632.4545 654.5573 691.2625 720.5356 767.3272 768.2189 808.5866 828.3740 833.1037 873.0364 893.7375 895.9142 902.9671 942.1142 957.2505 970.8573 979.6905 984.6836 1004.4933 1053.7162 1059.2284 1117.4443 1119.4685 1136.2826 1142.1715 1143.4660 1167.1183 1177.9702 1188.5881 1224.1026 1230.5813 1237.3351 1285.3678 1307.0955 1310.3522 1342.3209 1375.0608 1389.1221 1397.2748 1399.0501 1421.4112 1435.0941 1451.7264 1470.5260 1471.8745 1478.5229 1479.1970 1481.3610 1489.4366 1506.3402 1583.5654 1624.6999 1667.6703 2945.1544 2978.3824 2999.6718 3001.3493 3003.4654 3005.0932 3052.7683 3070.4617 3081.1323 3083.8518 3101.7578 3124.9624 3139.0088 3144.0257 3165.7873 3169.1702 3547.6876 4.8486 4.4107 2.6825 2.7301 1.8447 3.7864 2.6158 2.7204 3.3934 3.0213 3.2558 5.2374 2.5657 1.4555 3.5036 4.4398 5.4075 4.3355 2.9945 5.9047 2.9801 1.2701 4.2121 5.2662 2.8145 5.0694 6.7242 6.2466 8.7088 3.6956 1.4559 2.3775 1.6331 2.5198 2.2319 3.2393 2.9874 1.4704 1.7321 1.4216 5.9960 1.3941 3.1522 2.1979 2.6530 2.7783 8.9770 1.2542 1.3088 2.1622 1.4483 1.5162 1.1361 1.2645 2.1799 2.3441 1.2652 3.4060 1.1025 1.2961 1.3565 1.3196 1.7870 2.5855 1.2870 1.4130 3.6624 1.2960 1.0507 1.0569 1.0813 1.0951 1.1034 1.0432 1.1128 2.4521 7.0070 6.4216 9.4138 1.0550 1.0362 1.0567 1.0304 1.1064 1.0601 1.1014 1.1090 1.1030 1.0988 1.1047 1.0896 1.0896 1.1043 1.0939 1.0958 1.0790 0.0001 0.0012 0.0023 0.0039 0.0038 0.0113 0.0098 0.0140 0.0206 0.0343 0.0398 0.1069 0.0747 0.0445 0.1228 0.1897 0.2824 0.2828 0.2130 0.5025 0.3030 0.1619 0.5469 0.7574 0.4497 1.0365 1.5847 1.5768 2.4519 1.1304 0.5051 0.8267 0.6291 1.0187 0.9127 1.4547 1.4059 0.6954 0.8321 0.7434 3.2372 0.7742 1.7826 1.2556 1.5772 1.8175 5.9342 0.9227 0.9664 1.6448 1.1132 1.1680 0.9118 1.0338 1.8145 2.0695 1.1288 3.0724 1.0732 1.3046 1.3723 1.4009 1.9907 2.9395 1.4805 1.6295 4.3597 1.5726 1.3046 1.3466 1.3802 1.4105 1.4225 1.3488 1.4545 3.2781 10.3527 9.9871 15.4254 5.3916 5.4159 5.6019 5.4687 5.8805 5.6406 6.0478 6.1600 6.1697 6.1566 6.2617 6.2692 6.3256 6.4314 6.4593 6.4846 8.0014 0.8031 0.5136 1.1658 0.7223 2.3941 2.3086 2.9205 0.7989 3.0317 9.0950 0.3207 4.8849 3.2011 0.2949 4.0641 2.7777 24.1202 8.6617 0.7124 0.8551 0.4784 149.3001 2.8537 2.1795 21.9057 33.4130 0.2256 17.6436 15.4832 3.1859 9.8019 6.3533 67.3490 53.8055 22.1656 15.8311 5.0461 5.7529 7.7363 0.2705 8.2262 2.2730 73.1709 37.1955 4.3968 10.4988 176.4425 1.8562 12.1288 10.0594 0.2893 132.8272 32.5987 165.8631 196.0352 149.1794 0.3014 112.3156 0.0108 2.6154 0.7465 50.5657 1.5078 2.7712 10.3595 132.1474 5.4694 104.4993 13.1233 11.5806 16.2182 4.4702 3.3610 13.8693 41.4239 70.7205 16.3417 119.6913 197.7926 36.1871 39.2251 39.4674 48.1903 29.3443 23.7118 0.0233 14.1566 83.2943 43.7560 30.3978 15.8540 6.2041 19.1216 16.4148 4.7469 36.9752 8 8 8 8 7 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 -0.06 -0.02 0.03 -0.02 0.15 0.00 0.02 -0.13 -0.05 0.16 -0.03 0.04 -0.04 0.04 -0.03 -0.01 0.13 0.03 -0.02 -0.06 -0.03 -0.05 -0.11 -0.01 -0.04 0.03 0.02 -0.07 0.13 0.09 0.03 0.09 -0.03 -0.09 0.08 0.09 0.01 0.04 -0.04 0.00 0.18 0.02 -0.01 -0.16 -0.06 0.06 -0.04 -0.01 0.11 -0.23 -0.04 -0.01 -0.12 -0.06 0.02 -0.01 -0.07 -0.07 -0.06 0.02 -0.09 -0.15 0.02 -0.11 0.16 0.13 0.07 0.10 -0.08 -0.13 0.07 0.13 0.05 0.01 -0.08 0.04 0.20 0.05 -0.01 0.22 -0.02 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