Gaussian 09 GINC-KIMIK2064 CBGUSER 000292061 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.18579999999986 0 1 AuxInfo=1/0/N:19,14,17,13,9,10,15,16,11,12,18,8,6,7,4,5,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:34SOOO1O1OO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s2s9;s2;s3s11;s11;s1;s12;s15;s13s16;s6s7s16;s3;s9;s9;s10;s10;s8;s13;s14;s14;s14;s15;s17;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16034.inp" -scrdir="/scratch/" chk=000292061.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292061 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 32 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 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 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 2 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 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 1 1 2 2 3 3 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 19 19 19 4 5 8 14 10 11 12 19 18 34 18 9 24 10 20 21 22 23 12 13 15 17 25 26 27 28 16 29 17 18 30 31 32 33 1.4486 1.4446 1.7312 1.7422 1.4605 1.3765 1.371 1.4526 1.3848 0.9938 1.2101 1.4777 1.0291 1.5378 1.1244 1.1153 1.1032 1.1033 1.4286 1.397 1.3979 1.3994 1.0862 1.1011 1.1017 1.1023 1.4065 1.0949 1.3977 1.4751 1.0931 1.0993 1.0931 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 10 12 18 1 1 9 8 8 8 10 10 20 2 2 2 9 9 22 2 2 12 3 3 11 11 11 17 1 1 1 26 26 27 12 12 16 15 15 17 13 13 16 6 6 7 3 3 3 31 31 32 1 1 1 1 1 1 2 3 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 5 8 14 8 14 14 11 19 34 9 24 24 10 20 21 20 21 21 9 22 23 22 23 23 12 13 13 11 15 15 17 25 25 26 27 28 27 28 28 16 29 29 17 18 18 16 30 30 7 16 16 31 32 33 32 33 33 120.7402 107.8965 109.125 105.6224 109.2747 102.6214 118.0808 118.491 111.9009 118.5146 116.4236 111.7929 114.4805 109.879 107.8461 108.4607 109.7086 106.1443 102.4336 108.3126 109.0858 112.4366 113.8974 110.2309 115.1195 124.645 120.2291 127.698 112.9789 119.3069 119.9252 121.0823 118.9916 113.9843 112.9248 112.6316 105.7047 105.1736 105.681 119.8032 119.5196 120.6771 120.6775 117.8371 121.485 120.0558 120.1084 119.8358 118.5174 111.4624 130.0202 111.2026 109.7212 101.6166 111.0073 111.0425 111.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 14 14 4 4 4 5 5 5 8 8 8 11 11 11 10 10 19 19 12 12 12 34 34 1 1 1 24 24 24 8 8 8 20 20 20 21 21 21 2 2 13 13 2 2 12 12 3 3 11 11 11 11 25 25 12 12 29 29 15 15 18 18 15 15 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 11 11 12 12 19 19 19 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 9 24 9 24 9 24 26 27 28 26 27 28 26 27 28 9 22 23 12 13 11 15 31 32 33 7 16 10 20 21 10 20 21 2 22 23 2 22 23 2 22 23 3 15 3 15 17 25 17 25 16 29 16 29 16 30 16 30 17 18 17 18 13 30 13 30 6 7 6 7 10.9023 148.784 -119.4915 18.3902 126.0608 -96.0575 104.949 -134.3988 -14.7777 -121.0717 -0.4196 119.2016 -9.3156 111.3366 -129.0423 176.0233 -64.9874 55.0095 -171.2617 9.6637 10.1778 -171.313 55.5446 -67.6534 173.7693 0.167 -179.9066 90.6426 -31.6751 -146.9545 -49.0547 -171.3724 73.3482 -112.7647 131.1865 4.8758 10.321 -105.7279 127.9615 125.8501 9.8012 -116.5094 -0.2655 -178.6916 178.8533 0.4272 178.5523 -1.0989 -0.4779 179.8709 -178.6649 1.5016 -0.0176 -179.8511 0.1181 -179.8349 179.7766 -0.1764 -0.3426 179.8521 179.4889 -0.3164 0.2952 -179.7517 -179.9067 0.0465 179.6466 -0.4378 -0.157 179.7585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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= 11026 NPrTT= 55721 LenC2= 9325 LenP2D= 29413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.61D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00139 0.00405 0.00883 0.01045 0.01095 0.01369 0.01772 0.01849 0.01893 0.01954 0.01999 0.02046 0.02079 0.02106 0.02114 0.02159 0.02462 0.02705 0.03590 0.04843 0.05363 0.05933 0.06062 0.06684 0.06864 0.06906 0.08117 0.09231 0.09595 0.09956 0.10627 0.10933 0.11245 0.11776 0.12611 0.13361 0.13935 0.15318 0.15902 0.15963 0.15996 0.16002 0.16030 0.16091 0.16228 0.16366 0.16985 0.18814 0.22359 0.22434 0.22837 0.23555 0.24371 0.24700 0.24877 0.25024 0.25051 0.25255 0.25516 0.27079 0.28833 0.30456 0.31564 0.32050 0.32497 0.33333 0.33413 0.33491 0.33530 0.33697 0.34200 0.34269 0.34458 0.34523 0.34713 0.35064 0.35350 0.35789 0.37953 0.39589 0.41665 0.42523 0.43068 0.44198 0.45241 0.45695 0.46803 0.47436 0.47910 0.48986 0.52798 0.56751 0.93878 0.96822 1.01245 RFO step: Lambda=-1.13079998D-07. 1 2 3 0.00111934 0.00000111 0.00000000 0.00000046 0.00000021 0.00000021 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 D68 D69 D70 3.08428 3.08041 3.59901 3.58425 2.77548 2.66266 2.63140 2.79910 2.66429 1.87930 2.37293 2.81840 1.96595 2.89151 2.09777 2.09011 2.09551 2.09913 2.71271 2.68014 2.66616 2.65801 2.06666 2.07400 2.07422 2.07652 2.67507 2.06711 2.67619 2.80032 2.06436 2.08426 2.08005 2.07970 2.12811 1.89524 1.88089 1.88235 1.88994 1.75018 2.05715 2.12982 1.88708 1.97173 1.77622 1.96489 1.98816 1.90223 1.88257 1.90640 1.89700 1.88480 1.87260 1.92187 1.92439 1.91552 1.93490 1.89473 2.04621 2.14610 2.09076 2.21394 2.00266 2.06490 2.11325 2.09668 2.07315 1.85554 1.85364 1.84478 1.96305 1.96684 1.96821 2.12331 2.06558 2.09429 2.08921 2.06271 2.13127 2.08490 2.10845 2.08983 2.11249 1.96512 2.20558 1.94699 1.94175 1.81633 1.91803 1.91556 1.92298 0.12443 2.23544 -2.21417 -0.10316 2.09389 -2.07828 0.94081 3.03504 -1.15335 -3.00896 -0.91473 1.18007 -1.03966 1.05457 -3.13382 3.13807 -1.06115 1.02922 3.05170 -0.07313 0.52590 -2.67955 0.78553 -1.36312 2.84971 -0.00146 3.14071 1.97237 -0.16127 -2.20343 -0.02771 -2.16134 2.07968 -1.21574 2.97942 0.88646 0.91560 -1.17243 3.01780 2.96815 0.88012 -1.21283 -0.04139 -3.11711 3.08400 0.00828 3.11726 -0.00859 -0.00716 -3.13301 -3.08606 0.05055 -0.00250 3.13411 0.00003 -3.13662 3.12609 -0.01057 -0.00456 3.13969 -3.14109 0.00315 0.00580 -3.14067 -3.13855 -0.00184 3.13984 -0.00113 0.00097 -3.14001 0.00012 -0.00002 -0.00001 -0.00012 -0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00022 -0.00003 0.00004 -0.00082 -0.00016 -0.00003 -0.00012 -0.00009 0.00002 0.00000 -0.00001 0.00023 -0.00001 -0.00006 -0.00002 0.00002 0.00002 0.00002 0.00004 -0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00003 0.00001 -0.00002 0.00007 0.00000 -0.00001 -0.00004 0.00000 -0.00011 0.00001 -0.00004 0.00018 -0.00001 -0.00002 -0.00006 -0.00003 0.00014 -0.00009 0.00025 -0.00008 -0.00007 -0.00025 -0.00021 0.00034 0.00004 0.00016 0.00010 0.00003 -0.00005 -0.00002 -0.00009 0.00002 0.00009 -0.00011 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00029 0.00030 0.00021 -0.00017 -0.00030 -0.00022 -0.00004 0.00004 0.00000 0.00007 -0.00010 0.00003 -0.00003 -0.00002 0.00004 0.00002 -0.00009 0.00008 -0.00005 0.00001 -0.00010 0.00009 0.00007 -0.00002 0.00084 0.00086 0.00084 0.00085 0.00080 0.00081 -0.00007 0.00004 0.00003 -0.00024 -0.00014 -0.00015 -0.00006 0.00004 0.00004 0.00075 0.00081 0.00082 -0.00044 -0.00074 -0.00047 -0.00046 -0.00051 -0.00059 -0.00051 0.00006 -0.00004 -0.00068 -0.00089 -0.00083 -0.00090 -0.00110 -0.00104 0.00023 0.00014 0.00019 0.00011 0.00003 0.00007 0.00052 0.00043 0.00047 0.00006 0.00005 0.00035 0.00034 0.00002 -0.00007 -0.00029 -0.00038 -0.00015 -0.00016 -0.00014 -0.00015 0.00002 0.00001 0.00012 0.00010 -0.00012 0.00001 -0.00011 0.00002 0.00018 0.00019 0.00005 0.00006 -0.00003 -0.00013 0.00010 0.00000 0.00009 0.00002 -0.00009 -0.00013 -0.00005 0.00001 -0.00001 0.00008 0.00001 0.00000 0.00001 0.00010 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00001 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0.00092 -0.00074 -0.00062 -0.00062 -0.00092 -0.00080 -0.00080 -0.00065 -0.00053 -0.00053 0.00119 0.00130 0.00122 -0.00111 -0.00108 -0.00045 -0.00039 -0.00050 -0.00046 -0.00043 0.00004 -0.00003 -0.00127 -0.00153 -0.00141 -0.00131 -0.00157 -0.00145 -0.00010 -0.00023 -0.00009 -0.00021 -0.00035 -0.00020 0.00027 0.00013 0.00028 0.00036 0.00029 0.00033 0.00026 -0.00025 -0.00033 -0.00022 -0.00030 -0.00022 -0.00018 -0.00016 -0.00013 0.00006 -0.00001 0.00014 0.00007 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00011 0.00004 0.00011 -0.00002 -0.00010 -0.00002 -0.00010 3.08459 3.08039 3.59896 3.58330 2.77526 2.66264 2.63128 2.79908 2.66432 1.87930 2.37293 2.81874 1.96595 2.89146 2.09772 2.09010 2.09555 2.09916 2.71273 2.68013 2.66615 2.65800 2.06667 2.07401 2.07423 2.07656 2.67507 2.06712 2.67617 2.80037 2.06436 2.08422 2.08004 2.07971 2.12801 1.89521 1.88085 1.88263 1.88993 1.75009 2.05700 2.12982 1.88716 1.97155 1.77641 1.96475 1.98816 1.90193 1.88224 1.90678 1.89707 1.88500 1.87277 1.92190 1.92436 1.91551 1.93481 1.89466 2.04630 2.14596 2.09080 2.21395 2.00270 2.06485 2.11324 2.09663 2.07321 1.85585 1.85399 1.84496 1.96286 1.96653 1.96798 2.12330 2.06561 2.09426 2.08926 2.06263 2.13129 2.08486 2.10845 2.08986 2.11250 1.96505 2.20564 1.94694 1.94168 1.81633 1.91806 1.91564 1.92299 0.12559 2.23647 -2.21307 -0.10219 2.09495 -2.07736 0.94007 3.03442 -1.15397 -3.00987 -0.91552 1.17928 -1.04032 1.05403 -3.13436 3.13927 -1.05985 1.03043 3.05059 -0.07421 0.52544 -2.67994 0.78503 -1.36358 2.84928 -0.00142 3.14068 1.97110 -0.16280 -2.20485 -0.02901 -2.16291 2.07823 -1.21584 2.97918 0.88637 0.91539 -1.17277 3.01760 2.96842 0.88026 -1.21255 -0.04103 -3.11681 3.08433 0.00854 3.11701 -0.00892 -0.00738 -3.13331 -3.08629 0.05037 -0.00267 3.13398 0.00010 -3.13664 3.12623 -0.01050 -0.00455 3.13970 -3.14112 0.00313 0.00584 -3.14056 -3.13851 -0.00173 3.13982 -0.00123 0.00095 -3.14010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000020 0.004321 0.001119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.398988e-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 1 1 2 2 3 3 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 19 19 19 4 5 8 14 10 11 12 19 18 34 18 9 24 10 20 21 22 23 12 13 15 17 25 26 27 28 16 29 17 18 30 31 32 33 1.6321 1.6301 1.9045 1.8967 1.4687 1.409 1.3925 1.4812 1.4099 0.9945 1.2557 1.4914 1.0403 1.5301 1.1101 1.106 1.1089 1.1108 1.4355 1.4183 1.4109 1.4066 1.0936 1.0975 1.0976 1.0988 1.4156 1.0939 1.4162 1.4819 1.0924 1.1029 1.1007 1.1005 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 4 5 5 8 10 12 18 1 1 9 8 8 8 10 10 20 2 2 2 9 9 22 2 2 12 3 3 11 11 11 17 1 1 1 26 26 27 12 12 16 15 15 17 13 13 16 6 6 7 3 3 3 31 31 32 1 1 1 1 1 1 2 3 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 5 8 14 8 14 14 11 19 34 9 24 24 10 20 21 20 21 21 9 22 23 22 23 23 12 13 13 11 15 15 17 25 25 26 27 28 27 28 28 16 29 29 17 18 18 16 30 30 7 16 16 31 32 33 32 33 33 121.9316 108.5894 107.7673 107.8509 108.2858 100.2782 117.8662 122.0298 108.1218 112.9716 101.7698 112.58 113.9129 108.9899 107.8635 109.2289 108.6904 107.9913 107.2919 110.1148 110.2596 109.7509 110.8616 108.56 117.2392 122.9624 119.7915 126.8493 114.7441 118.3102 121.0804 120.131 118.7827 106.3144 106.2055 105.6979 112.4745 112.6919 112.7702 121.6567 118.349 119.9937 119.7028 118.1845 122.1125 119.4562 120.805 119.7382 121.0367 112.593 126.3703 111.5544 111.2542 104.068 109.8948 109.7537 110.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 14 14 4 4 4 5 5 5 8 8 8 11 11 11 10 10 19 19 12 12 12 34 34 1 1 1 24 24 24 8 8 8 20 20 20 21 21 21 2 2 13 13 2 2 12 12 3 3 11 11 11 11 25 25 12 12 29 29 15 15 18 18 15 15 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 11 11 12 12 19 19 19 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 9 24 9 24 9 24 26 27 28 26 27 28 26 27 28 9 22 23 12 13 11 15 31 32 33 7 16 10 20 21 10 20 21 2 22 23 2 22 23 2 22 23 3 15 3 15 17 25 17 25 16 29 16 29 16 30 16 30 17 18 17 18 13 30 13 30 6 7 6 7.1292 128.0815 -126.8627 -5.9104 119.971 -119.0767 53.9046 173.8951 -66.0819 -172.4004 -52.4099 67.6131 -59.5684 60.4221 -179.5548 179.7985 -60.7996 58.9698 174.8496 -4.19 30.1318 -153.5269 45.0074 -78.1011 163.2763 -0.0837 179.9494 113.0086 -9.2399 -126.2473 -1.5874 -123.8359 119.1567 -69.6569 170.708 50.7905 52.46 -67.175 172.9074 170.0623 50.4273 -69.4903 -2.3714 -178.597 176.7 0.4744 178.6057 -0.4923 -0.4103 -179.5083 -176.8184 2.8964 -0.1435 179.5712 0.002 -179.7154 179.1119 -0.6054 -0.2612 179.8908 -179.9713 0.1807 0.3322 -179.9474 -179.8259 -0.1055 179.8998 -0.065 0.0556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.18579999999986 AuxInfo=1/0/N:19,14,17,13,9,10,15,16,11,12,18,8,6,7,4,5,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:34SOOO1O1OO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s2s9;s2;s3s11;s11;s1;s12;s15;s13s16;s6s7s16;s3;s9;s9;s10;s10;s8;s13;s14;s14;s14;s15;s17;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.871476 0.000000 5.412250 2.855919 0.000000 1.448581 3.366427 4.292417 0.000000 1.444572 4.375676 5.840165 2.514836 0.000000 9.537604 6.327747 5.949541 9.115905 9.263509 0.000000 9.565875 6.456141 5.072789 8.852815 9.410068 2.232082 0.000000 1.731172 3.376579 5.691416 2.576158 2.535874 9.240205 9.580817 0.000000 2.760979 2.337713 4.875257 2.894043 3.658433 8.442926 8.766713 1.477703 0.000000 3.601662 1.460502 4.307919 3.638918 4.043258 6.978487 7.487945 2.536056 1.537763 0.000000 4.954293 1.376529 2.513180 4.423205 5.176075 4.966964 5.120867 4.588536 3.649697 2.433223 0.000000 5.558320 2.367574 1.371014 4.721709 5.796660 4.790155 4.322635 5.553891 4.674900 3.709432 1.428620 0.000000 5.818662 2.456173 3.751631 5.548318 5.821294 4.112914 4.852507 5.230795 4.353549 2.868907 1.396983 2.449914 0.000000 1.742244 5.439672 6.883647 2.605291 2.604570 11.275946 11.261866 2.711173 3.887485 5.065182 6.617129 7.184799 7.502399 0.000000 6.818405 3.654032 2.308714 6.022453 6.886872 3.657310 2.927362 6.837041 5.985287 4.867668 2.439283 1.397887 2.816231 8.478941 0.000000 7.463830 4.169603 3.618227 6.887004 7.378706 2.364003 2.436475 7.272790 6.425932 5.084192 2.796371 2.426292 2.423070 9.180684 1.406535 0.000000 7.032353 3.712207 4.178357 6.687891 6.908795 2.713542 3.659107 6.579869 5.740080 4.266235 2.420847 2.814464 1.399425 8.749585 2.436797 1.397708 0.000000 8.855084 5.643211 4.772561 8.264795 8.680267 1.384778 1.210148 8.720297 7.898490 6.537670 4.271205 3.757981 3.785291 10.577677 2.468224 1.475146 2.506656 0.000000 4.304953 2.566072 1.452637 3.041870 4.987338 7.207262 6.494732 4.705178 3.993818 3.877649 2.948906 2.426910 4.340619 5.621321 3.653100 4.845074 5.121560 6.113121 0.000000 2.812731 2.248352 4.258711 2.400070 3.948771 8.572932 8.617962 2.139615 1.124434 2.173507 3.619954 4.351961 4.616331 3.865741 5.732964 6.398357 5.935911 7.866229 3.188215 0.000000 3.626210 3.139461 5.715019 3.844277 4.569181 9.044742 9.488317 2.106574 1.115303 2.182977 4.394008 5.482368 4.948755 4.417924 6.761558 7.120056 6.339813 8.580503 4.853911 1.790438 0.000000 4.630607 2.088708 4.841628 4.671407 5.083836 6.841191 7.554681 3.356407 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4.834476 3.767273 1.435503 0.000000 6.128736 2.484232 3.787760 6.236115 6.219809 4.184721 4.881125 5.074765 4.375341 2.870666 1.418270 2.468855 0.000000 1.896703 5.490734 6.977792 2.854931 2.862653 11.796491 11.642074 2.917830 3.988689 5.317412 6.822050 7.390551 7.814300 0.000000 6.894790 3.712597 2.360974 6.791288 6.536495 3.707700 2.904750 6.568601 6.122531 4.906732 2.443811 1.410871 2.809303 8.773738 0.000000 7.736432 4.243294 3.685576 7.721144 7.472133 2.406031 2.445318 7.087487 6.529941 5.124716 2.835203 2.467961 2.437840 9.565374 1.415588 0.000000 7.402671 3.764340 4.243662 7.480420 7.332494 2.778209 3.709857 6.437960 5.778376 4.275847 2.459588 2.857925 1.406559 9.134505 2.448700 1.416176 0.000000 9.173404 5.723569 4.840653 9.146083 8.818300 1.409881 1.255698 8.553199 8.006043 6.583336 4.316290 3.800270 3.812386 11.010524 2.486232 1.481863 2.536260 0.000000 3.807093 2.824564 1.481218 3.647504 3.337766 7.336935 6.466356 4.413439 4.475896 4.193713 3.104269 2.514122 4.501162 5.650777 3.710047 4.943547 5.263621 6.183318 0.000000 2.698525 2.591043 4.848185 2.268200 3.994803 8.861554 8.981033 2.129357 1.110091 2.166193 3.944855 4.827271 4.784046 3.924525 6.165953 6.733184 6.140539 8.202654 4.186041 0.000000 3.604338 3.368417 6.133597 3.771193 4.861270 9.139443 9.671492 2.111803 1.106037 2.156208 4.584968 5.786200 4.978154 4.323669 7.010350 7.273009 6.372801 8.726055 5.576948 1.792788 0.000000 4.775378 2.122970 4.812741 4.645949 5.601491 6.886385 7.524813 3.471853 2.172025 1.108898 2.768331 4.083567 2.864192 6.139756 5.075737 5.129839 4.180360 6.530240 4.859009 2.548356 2.428603 0.000000 4.363027 2.126246 4.916534 4.851170 4.853972 6.867931 7.559474 2.747575 2.187628 1.110812 2.758476 4.128457 2.785509 5.664729 5.116818 5.135089 4.132985 6.541293 4.764760 3.096029 2.571388 1.802139 0.000000 2.348996 2.810657 4.990514 3.511097 2.673322 8.575692 8.766438 1.040335 2.120898 2.549272 3.919780 4.812511 4.625122 3.520709 6.056196 6.537714 5.917498 7.968223 4.139011 2.866961 2.826648 3.625653 2.456228 0.000000 6.172883 2.744092 4.698924 6.361418 6.446932 4.813071 5.833213 4.835336 4.044124 2.528979 2.182821 3.462388 1.093628 7.703193 3.902844 3.423073 2.157714 4.690320 5.210464 4.619669 4.432161 2.377803 2.217037 4.454574 0.000000 2.443670 5.656235 7.421768 2.983750 3.757144 12.049421 12.026964 3.016244 3.785848 5.256823 7.046127 7.745195 7.954491 1.097512 9.143236 9.859107 9.323464 11.329774 6.189914 3.667903 3.875022 5.933376 5.666146 3.845941 7.734127 0.000000 2.442193 5.798843 7.384992 3.752398 2.980712 11.899499 11.836702 3.023049 4.327138 5.551288 7.067534 7.693108 7.960482 1.097629 9.030973 9.746085 9.261562 11.172526 6.076560 4.523238 4.604205 6.455370 5.686150 3.403649 7.796115 1.824922 0.000000 2.435728 6.161645 7.261870 3.073896 3.096289 12.438570 12.101833 3.875014 4.879339 6.170751 7.457673 7.856282 8.556781 1.098848 9.235081 10.142950 9.836532 11.562816 5.854582 4.642837 5.289846 6.981927 6.594041 4.413507 8.544618 1.828248 1.829177 0.000000 7.460250 4.582394 2.531819 7.291008 6.967151 4.071519 2.595077 7.359473 6.990464 5.872993 3.431450 2.157026 3.903164 9.348797 1.093869 2.179131 3.440790 2.686389 3.934565 6.938393 7.928974 6.070250 6.133094 6.847015 4.996697 9.784262 9.637087 9.705875 0.000000 8.280544 4.658141 5.335049 8.404669 8.254964 2.419364 4.017965 7.154007 6.452468 4.923272 3.451860 3.950302 2.178431 9.945078 3.437602 2.175710 1.092414 2.762854 6.341453 6.900800 6.911855 4.708650 4.636026 6.630260 2.492675 10.083990 10.019907 10.704944 4.342352 0.000000 3.499281 2.774585 2.147294 3.824555 2.717185 7.356810 6.648566 3.958271 4.307882 4.027410 3.104939 2.761126 4.401439 5.297775 3.928960 5.023033 5.215428 6.284726 1.102941 4.269005 5.403578 4.874452 4.371888 3.473562 5.028575 5.939371 5.536624 5.587263 4.261112 6.247211 0.000000 3.171602 2.495577 2.141877 2.690988 3.179628 7.826981 7.143468 3.832181 3.732726 3.691281 3.181665 2.967223 4.588686 5.011995 4.297237 5.424851 5.543399 6.753624 1.100715 3.254708 4.806276 4.294110 4.452138 3.809648 5.139940 5.412482 5.579109 5.245986 4.657831 6.592443 1.803969 0.000000 4.303033 3.916477 2.048817 4.050828 3.647534 8.013854 6.864244 5.246398 5.419137 5.264845 4.143275 3.336675 5.522149 6.016145 4.323630 5.663376 6.165347 6.767156 1.100530 5.027238 6.515488 5.916983 5.847592 5.006684 6.281829 6.639784 6.483866 6.023577 4.282657 7.253174 1.802257 1.805122 0.000000 10.939462 7.395510 6.795464 10.962522 10.613909 0.994480 2.370235 10.135813 9.534879 8.040742 5.998830 5.697977 5.173606 12.733057 4.436096 3.254011 3.767864 1.961878 8.119660 9.824187 10.131405 7.868472 7.858010 9.527799 5.804793 13.008146 12.834085 13.351261 4.606666 3.385129 8.161290 8.660547 8.723556 0.000000 0.8864689 0.1334384 0.1217414 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= 217 217 217 217 217 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 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= 11026 NPrTT= 55721 LenC2= 9253 LenP2D= 29067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1330.20699246790 -1330.17523549084 0.031756977055 -1330.63889534103 -0.463659850187 -1330.65440654187 -0.015511200837 -1330.81660956168 -0.162203019810 -1330.82811420533 -0.011504643659 -1330.83291479101 -0.004800585672 -1330.83324638195 -0.000331590947 -1330.83326514016 -0.000018758208 -1330.83326788093 -0.000002740770 -1330.83337391103 -0.000106030097 -1330.83337436906 -0.000000458033 -1330.83337454239 -0.000000173329 -1330.83337486434 -0.000000321944 -1330.83337490541 -0.000000041071 -1330.83337490634 -0.000000000939 -1330.83337490670 -0.000000000352 -1330.83337490671 -0.000000000010 -1330.83337490671 -0.000000000004 -1330.83337491 19 1.327674547572e+03 -6.387206506209e+03 2.100151650962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83567737e+00 2.40530372e+00 2.09117326e-02 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 8 8 8 8 8 8 7 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 -0.072785532 0.095700914 0.030352918 -0.005780870 0.008639066 -0.001871961 0.001423317 -0.002627739 0.002976083 0.070144888 -0.108740508 0.126965061 0.048112973 -0.018962915 -0.184913290 0.007733481 0.027419856 -0.014131113 0.022219620 -0.066210783 0.022398252 0.015008416 0.041311408 0.023513836 -0.010864130 0.008964146 0.010512121 0.000051173 -0.007357235 0.010690905 0.004583074 -0.013582153 0.004708044 0.014319010 -0.001792243 -0.001537314 0.004574039 0.004054329 -0.003903416 -0.085460262 -0.003078903 0.007842455 0.005491520 0.001138536 -0.002022638 0.008016460 -0.010608843 0.002091202 0.003120407 0.013997797 -0.006977087 -0.017813632 0.044958754 -0.014432266 -0.007305902 -0.015501406 0.001931219 0.000533233 0.008369017 -0.010764656 -0.000289970 -0.003731725 -0.003656951 -0.000635468 0.005153123 -0.000510649 -0.002513179 0.002688202 -0.003567607 -0.006429925 -0.007766270 -0.004736053 -0.002531860 0.004286829 -0.001191707 0.009221125 0.002389044 0.000744589 0.008949450 0.000326246 -0.003935572 0.009078177 -0.002790440 0.000521059 -0.000849837 0.001080772 -0.000099253 0.000229474 -0.001184677 0.000479884 -0.002953928 -0.001175407 0.004183447 -0.006024438 0.000409918 0.003423479 -0.007542645 -0.002017411 0.002406693 -0.003028258 -0.003759300 0.002510286 0.184913290 0.032334540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1330.92944154478 -1330.92945539848 -0.000013853701 -1330.92945116580 0.000004232680 -1330.92945574989 -0.000004584087 -1330.92945587335 -0.000000123464 -1330.92945589621 -0.000000022862 -1330.92945589698 -0.000000000767 -1330.92945589719 -0.000000000213 -1330.92945589723 -0.000000000033 -1330.92945589726 -0.000000000037 -1330.92945590 10 1.325656397620e+03 -6.303319832618e+03 2.059669435847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.85939 0.95211 0.89421 1.01907 1.17367 1.25155 0.24618 0.41606 0.50254 1.13254 0.85916 0.97547 0.85728 1.25477 1.07658 1.04270 0.40498 0.27038 0.37879 1.15980 0.83050 0.86200 0.87302 1.07983 0.89344 0.93494 0.37446 0.26559 0.22806 1.17429 0.81418 0.72874 0.66540 0.84829 0.90816 0.88944 0.08618 0.15590 0.14347 1.17441 0.81416 0.74687 0.61837 0.88644 0.74220 0.96058 0.07654 0.07172 0.19969 1.17443 0.81398 0.77215 0.30409 0.75938 0.92649 0.85072 -0.01025 -0.03808 0.18538 1.17440 0.81395 0.76822 0.33349 0.90117 0.82712 0.81724 -0.05635 0.03327 0.17697 1.17430 0.81411 0.74595 0.52883 0.91703 0.91207 0.81405 -0.00468 0.14501 0.26180 1.17432 0.81424 0.74031 0.78203 0.74547 0.97012 0.97082 0.10018 0.20671 0.20652 1.17435 0.81396 0.75042 0.58854 0.90242 0.94007 0.77902 0.13016 0.18295 0.21623 1.17431 0.81400 0.75325 0.43014 0.88040 0.91563 0.83038 -0.06620 -0.20647 0.18899 1.17437 0.81400 0.74855 0.58755 0.92340 0.91476 0.77607 0.08555 0.12641 0.21687 1.17464 0.81385 0.80632 0.24016 0.90279 0.80394 0.73217 0.14249 0.10874 0.17141 1.17439 0.81426 0.75243 0.68939 0.68145 0.97346 0.96803 0.06231 0.19594 0.19703 0.49765 0.21210 0.50998 0.25409 0.51110 0.25413 0.51272 0.27307 0.48957 0.18697 0.51705 0.23909 0.50084 0.22125 0.50059 0.21932 0.50070 0.21172 0.50545 0.19893 0.51152 0.21596 0.51134 0.25971 0.51090 0.23293 0.51373 0.25778 0.47317 0.14494 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 S O O O O O O N 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 1.004869 -0.273679 -0.279769 -0.540730 -0.543672 -0.447157 -0.252643 -0.501648 -0.414058 -0.290989 0.261710 0.210514 -0.308479 -0.710723 -0.478116 0.285574 -0.367521 0.103479 -0.508684 0.290254 0.235927 0.234775 0.214206 0.323467 0.243862 0.277917 0.280081 0.287579 0.295619 0.272525 0.228953 0.256173 0.228494 0.381892 0.00000 -2.13996202e+00 2.51754055e+00 -9.97978473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4392 6.3989 -2.5366 8.7730 -97.5206 -118.3678 -126.0010 1.3223 1.0105 0.4302 16.4425 -4.4047 -12.0378 1.3223 1.0105 0.4302 -74.9534 22.2175 -32.8242 7.0898 76.2159 -59.8987 43.2121 4.1929 0.0613 4.5973 -6964.8970 -1222.0365 -414.9060 404.9803 -34.4892 116.4956 84.4491 62.4755 97.5970 -1916.3419 -1658.4111 -291.9846 52.2503 -51.2064 15.1844 0 -1330.9294559 5.182E-9 3.778E-5 12.2245854,-3.274755,-8.9498304,0.9830979,0.7513085,0.3198764 C01 [X(C11H15N1O6S1)] -2.139962 2.5175406 -0.9979785 @ -0.000108541 0.000022450 -0.000157700 -0.000006794 0.000039219 -0.000020233 0.000032138 0.000033373 -0.000005139 0.000013010 -0.000013662 0.000121007 -0.000007049 0.000013744 0.000017443 0.000004238 0.000006585 0.000002764 0.000020496 -0.000014320 0.000007843 -0.000066186 -0.000053461 -0.000076704 0.000086663 0.000065192 0.000130888 0.000008612 -0.000056303 -0.000000239 0.000005434 0.000009929 0.000006426 -0.000014460 -0.000049914 0.000000948 -0.000005928 0.000004500 0.000001347 0.000176984 -0.000017198 0.000022348 -0.000008553 0.000001054 0.000003178 -0.000018241 0.000020705 -0.000000006 0.000000370 -0.000002722 0.000008913 -0.000029350 -0.000005826 -0.000011654 -0.000033203 0.000002346 -0.000019648 -0.000021410 -0.000020311 -0.000017230 -0.000009763 -0.000006145 -0.000022237 0.000003213 0.000005053 0.000003693 0.000002973 -0.000000200 -0.000003367 0.000005591 0.000015801 0.000010433 -0.000012573 0.000001739 -0.000003987 -0.000025317 -0.000005692 -0.000000624 -0.000016015 0.000005362 0.000000552 -0.000015698 -0.000000103 0.000000967 0.000006085 -0.000001398 -0.000002789 -0.000002647 0.000003420 0.000000958 0.000011982 0.000001180 0.000006021 0.000008719 -0.000008004 -0.000001380 0.000010174 -0.000002875 -0.000001494 0.000005046 0.000006483 -0.000001294 274.18579999999986 AuxInfo=1/0/N:19,14,17,13,9,10,15,16,11,12,18,8,6,7,4,5,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:34SOOO1O1OO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s2s9;s2;s3s11;s11;s1;s12;s15;s13s16;s6s7s16;s3;s9;s9;s10;s10;s8;s13;s14;s14;s14;s15;s17;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000292061 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H15NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.18579999999986 0 1 AuxInfo=1/0/N:19,14,17,13,9,10,15,16,11,12,18,8,6,7,4,5,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:34SOOO1O1OO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s2s9;s2;s3s11;s11;s1;s12;s15;s13s16;s6s7s16;s3;s9;s9;s10;s10;s8;s13;s14;s14;s14;s15;s17;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17212.inp" -scrdir="/scratch/" chk=000292061-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 000292061 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 32 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 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 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 2 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 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| 0.000166 0.000052 0.085576 0.029526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.570944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.0645177134 228 528 228 76 76 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 0 274.18579999999986 AuxInfo=1/0/N:19,14,17,13,9,10,15,16,11,12,18,8,6,7,4,5,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:34SOOO1O1OO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s2s9;s2;s3s11;s11;s1;s12;s15;s13s16;s6s7s16;s3;s9;s9;s10;s10;s8;s13;s14;s14;s14;s15;s17;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.736999 0.000000 5.091654 2.919202 0.000000 1.632130 3.758300 4.815423 0.000000 1.630081 4.060014 4.720764 2.852250 0.000000 10.017578 6.444142 6.055286 10.055716 9.748520 0.000000 9.773581 6.511463 5.073918 9.686750 9.297178 2.321662 0.000000 1.904516 3.017836 5.330617 2.876258 2.861411 9.167757 9.358022 0.000000 2.840542 2.415450 5.085791 3.017350 3.970790 8.551781 8.876908 1.491435 0.000000 3.885797 1.468721 4.382890 4.038214 4.583897 7.052710 7.526404 2.532924 1.530119 0.000000 5.025856 1.409021 2.529270 5.038471 5.061575 5.058302 5.138541 4.322536 3.740721 2.465166 0.000000 5.506996 2.428491 1.392478 5.391241 5.257790 4.873992 4.315411 5.249493 4.834476 3.767273 1.435504 0.000000 6.128736 2.484233 3.787760 6.236116 6.219809 4.184720 4.881125 5.074766 4.375341 2.870667 1.418269 2.468855 0.000000 1.896704 5.490734 6.977792 2.854931 2.862654 11.796491 11.642074 2.917830 3.988690 5.317412 6.822051 7.390551 7.814301 0.000000 6.894790 3.712597 2.360974 6.791288 6.536496 3.707700 2.904750 6.568601 6.122531 4.906732 2.443811 1.410872 2.809303 8.773739 0.000000 7.736431 4.243294 3.685575 7.721144 7.472133 2.406032 2.445318 7.087487 6.529940 5.124716 2.835202 2.467961 2.437840 9.565374 1.415587 0.000000 7.402671 3.764340 4.243662 7.480420 7.332494 2.778209 3.709857 6.437961 5.778376 4.275847 2.459587 2.857926 1.406559 9.134506 2.448700 1.416177 0.000000 9.173403 5.723569 4.840653 9.146083 8.818299 1.409880 1.255699 8.553199 8.006043 6.583336 4.316289 3.800270 3.812385 11.010524 2.486232 1.481863 2.536260 0.000000 3.807092 2.824565 1.481218 3.647504 3.337765 7.336935 6.466356 4.413439 4.475896 4.193712 3.104269 2.514122 4.501163 5.650777 3.710048 4.943547 5.263621 6.183319 0.000000 2.698525 2.591043 4.848185 2.268201 3.994803 8.861555 8.981033 2.129357 1.110091 2.166193 3.944856 4.827271 4.784047 3.924525 6.165954 6.733184 6.140540 8.202654 4.186041 0.000000 3.604338 3.368416 6.133597 3.771193 4.861270 9.139443 9.671492 2.111803 1.106037 2.156208 4.584969 5.786200 4.978154 4.323669 7.010350 7.273009 6.372801 8.726055 5.576948 1.792788 0.000000 4.775377 2.122969 4.812741 4.645949 5.601490 6.886385 7.524813 3.471853 2.172024 1.108898 2.768331 4.083567 2.864192 6.139756 5.075737 5.129838 4.180360 6.530240 4.859009 2.548356 2.428603 0.000000 4.363027 2.126245 4.916534 4.851170 4.853972 6.867931 7.559474 2.747576 2.187628 1.110813 2.758476 4.128457 2.785509 5.664729 5.116818 5.135089 4.132985 6.541292 4.764760 3.096029 2.571388 1.802138 0.000000 2.348996 2.810656 4.990514 3.511098 2.673322 8.575691 8.766437 1.040335 2.120898 2.549271 3.919779 4.812511 4.625122 3.520710 6.056195 6.537713 5.917498 7.968222 4.139010 2.866961 2.826648 3.625652 2.456228 0.000000 6.172883 2.744092 4.698924 6.361418 6.446932 4.813071 5.833212 4.835336 4.044124 2.528979 2.182820 3.462388 1.093628 7.703194 3.902843 3.423073 2.157714 4.690320 5.210463 4.619670 4.432161 2.377803 2.217038 4.454574 0.000000 2.443671 5.656235 7.421768 2.983750 3.757144 12.049421 12.026965 3.016244 3.785849 5.256823 7.046127 7.745195 7.954492 1.097512 9.143237 9.859107 9.323464 11.329774 6.189914 3.667903 3.875022 5.933376 5.666147 3.845942 7.734127 0.000000 2.442193 5.798843 7.384992 3.752398 2.980712 11.899500 11.836702 3.023049 4.327139 5.551288 7.067534 7.693108 7.960483 1.097629 9.030974 9.746085 9.261563 11.172526 6.076560 4.523239 4.604205 6.455371 5.686151 3.403650 7.796115 1.824921 0.000000 2.435729 6.161645 7.261870 3.073896 3.096290 12.438571 12.101833 3.875015 4.879340 6.170751 7.457674 7.856282 8.556782 1.098848 9.235082 10.142950 9.836532 11.562816 5.854582 4.642837 5.289846 6.981927 6.594042 4.413508 8.544619 1.828248 1.829177 0.000000 7.460250 4.582394 2.531819 7.291008 6.967150 4.071519 2.595077 7.359473 6.990464 5.872992 3.431450 2.157025 3.903164 9.348798 1.093869 2.179131 3.440790 2.686389 3.934565 6.938393 7.928974 6.070250 6.133093 6.847014 4.996696 9.784262 9.637087 9.705875 0.000000 8.280544 4.658141 5.335049 8.404669 8.254963 2.419365 4.017965 7.154007 6.452467 4.923272 3.451859 3.950303 2.178430 9.945078 3.437601 2.175710 1.092414 2.762854 6.341453 6.900799 6.911854 4.708649 4.636025 6.630259 2.492674 10.083990 10.019907 10.704944 4.342352 0.000000 3.499281 2.774585 2.147294 3.824555 2.717184 7.356810 6.648566 3.958272 4.307883 4.027410 3.104940 2.761126 4.401440 5.297775 3.928960 5.023033 5.215428 6.284726 1.102940 4.269006 5.403578 4.874452 4.371889 3.473561 5.028575 5.939371 5.536624 5.587263 4.261112 6.247211 0.000000 3.171602 2.495577 2.141877 2.690988 3.179627 7.826982 7.143469 3.832181 3.732727 3.691281 3.181666 2.967222 4.588687 5.011995 4.297238 5.424851 5.543400 6.753625 1.100715 3.254709 4.806277 4.294110 4.452139 3.809647 5.139940 5.412482 5.579108 5.245986 4.657832 6.592443 1.803969 0.000000 4.303032 3.916478 2.048817 4.050828 3.647534 8.013855 6.864244 5.246398 5.419137 5.264844 4.143275 3.336674 5.522149 6.016145 4.323630 5.663376 6.165348 6.767156 1.100530 5.027238 6.515487 5.916983 5.847592 5.006683 6.281829 6.639784 6.483866 6.023577 4.282658 7.253174 1.802257 1.805121 0.000000 10.939462 7.395510 6.795464 10.962523 10.613909 0.994480 2.370235 10.135813 9.534879 8.040742 5.998829 5.697977 5.173605 12.733057 4.436096 3.254011 3.767864 1.961879 8.119660 9.824188 10.131405 7.868472 7.858009 9.527798 5.804792 13.008147 12.834086 13.351262 4.606667 3.385129 8.161291 8.660547 8.723556 0.000000 C11H15NO6S 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 0 274.18579999999986 AuxInfo=1/0/N:19,14,17,13,9,10,15,16,11,12,18,8,6,7,4,5,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:34SOOO1O1OO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s2s9;s2;s3s11;s11;s1;s12;s15;s13s16;s6s7s16;s3;s9;s9;s10;s10;s8;s13;s14;s14;s14;s15;s17;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8864689 0.1334384 0.1217414 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= 11026 NPrTT= 55721 LenC2= 9253 LenP2D= 29067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1330.26361313588 -1329.44058537714 0.823027758740 -1328.40011235904 1.040473018100 -1330.48559542707 -2.085483068033 -1330.61035264961 -0.124757222535 -1330.90445498395 -0.294102334341 -1330.92138759777 -0.016932613821 -1330.92716199118 -0.005774393408 -1330.92840620327 -0.001244212093 -1330.92916848434 -0.000762281074 -1330.92924277816 -0.000074293815 -1330.92925023892 -0.000007460765 -1330.92942133057 -0.000171091641 -1330.92942081376 0.000000516807 -1330.92942171740 -0.000000903641 -1330.92942180838 -0.000000090976 -1330.92942190951 -0.000000101134 -1330.92942191902 -0.000000009509 -1330.92942191920 -0.000000000177 -1330.92942191938 -0.000000000186 -1330.92942191939 -0.000000000005 -1330.92942191935 0.000000000032 -1330.92942192 22 1.325656645555e+03 -6.303320133935e+03 2.059669548748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789263. 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= 26106 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= 1.16D-14 1.00D-09 XBig12= 5.12D+02 1.23D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.24D+02 4.72D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.27D+00 1.45D-01. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 6.11D-04 3.06D-03. 84 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 8.40D-08 4.04D-05. 13 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.06D-11 3.37D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.80D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.081 -1.549 178.034 -8.950 1.169 108.077 425.544 9.894 411.836 -31.499 9.231 245.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2289.300S 2018-04-10T12:01:15.000+02:00 -88.31582 -18.81482 -18.80212 -18.78679 -18.78386 -18.78207 -18.75598 -14.05468 -10.02949 -9.98655 -9.98290 -9.97245 -9.96814 -9.96333 -9.92573 -9.92428 -9.92068 -9.91508 -9.91000 -7.90732 -5.92724 -5.92557 -5.92429 -1.00611 -0.99431 -0.99130 -0.95456 -0.92512 -0.89936 -0.85295 -0.78847 -0.73987 -0.71848 -0.69292 -0.68838 -0.62814 -0.61570 -0.59934 -0.58418 -0.55601 -0.53243 -0.50307 -0.49087 -0.47197 -0.46535 -0.45040 -0.44761 -0.44276 -0.43232 -0.42629 -0.41614 -0.40561 -0.40130 -0.39818 -0.39321 -0.39198 -0.38765 -0.37631 -0.36656 -0.35746 -0.34574 -0.34204 -0.32173 -0.31095 -0.29567 -0.28508 -0.28236 -0.26743 -0.26704 -0.26192 -0.25684 -0.25426 -0.24152 -0.22616 -0.22235 -0.18786 -0.11100 -0.08008 -0.05724 -0.04053 -0.03108 -0.00615 0.01220 0.01509 0.04336 0.04855 0.06516 0.07078 0.08366 0.08556 0.10075 0.10827 0.11545 0.12757 0.13416 0.13457 0.14772 0.14957 0.15522 0.16515 0.17214 0.17403 0.18094 0.18222 0.19700 0.19989 0.20788 0.21637 0.21886 0.22548 0.23556 0.23922 0.24549 0.25624 0.26493 0.27337 0.27810 0.28745 0.29586 0.30296 0.31371 0.31788 0.32937 0.33919 0.34378 0.36092 0.36429 0.37483 0.38238 0.38773 0.40397 0.40480 0.42043 0.42404 0.43872 0.44616 0.45144 0.45918 0.46994 0.47545 0.48066 0.51204 0.51873 0.52523 0.54438 0.57353 0.57848 0.59731 0.60540 0.61329 0.62862 0.64087 0.64579 0.66028 0.66586 0.68096 0.69574 0.70351 0.72224 0.73115 0.75043 0.77206 0.78158 0.80397 0.81170 0.81406 0.83005 0.83510 0.83939 0.84961 0.85770 0.87666 0.91685 0.92523 0.92941 0.95148 0.95517 0.98352 0.99148 0.99875 1.01160 1.02733 1.03843 1.05176 1.05402 1.07161 1.10116 1.11996 1.12787 1.14534 1.17818 1.18797 1.20552 1.26412 1.27631 1.30948 1.32534 1.35264 1.40273 1.45640 1.54349 1.58756 1.72926 1.76719 1.79127 5.03482 5.05416 5.10367 7.24777 22.24652 22.47070 22.47391 22.48931 22.53628 22.56336 22.59057 22.60072 22.64559 22.72057 22.77551 31.41488 41.39058 41.41191 41.46750 41.54533 41.55269 41.56352 191.47268 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 S O O O O O O N 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 1.004977 -0.273643 -0.279706 -0.540770 -0.543714 -0.447152 -0.252653 -0.501641 -0.414061 -0.291046 0.261872 0.210300 -0.308578 -0.710722 -0.478010 0.285684 -0.367592 0.103459 -0.508644 0.290256 0.235923 0.234786 0.214236 0.323450 0.243844 0.277921 0.280079 0.287572 0.295564 0.272509 0.228947 0.256177 0.228485 0.381889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O O N C C C C C C C C C C C 1.004977 -0.273643 -0.279706 -0.540770 -0.543714 -0.065263 -0.252653 -0.178191 0.112119 0.157976 0.261872 0.210300 -0.064734 0.134850 -0.182445 0.285684 -0.095083 0.103459 0.204966 0.00000 2.19566986e+00 2.61518878e+00 5.02190003e-01 2.66081228e+02 -1.54885231e+00 1.78034479e+02 -8.95043534e+00 1.16903521e+00 1.08077475e+02 -9.8296 -6.1315 -4.5337 -0.0006 0.0006 0.0014 17.6498 25.0624 47.7483 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 16.9850 24.9438 47.7464 57.4990 60.9006 74.4085 82.8335 100.7687 128.7392 154.4438 158.6266 177.9660 180.0028 196.6439 211.4224 244.2268 246.1322 266.7479 279.4303 313.2771 321.1460 335.9571 340.1832 390.9380 394.2784 432.4625 464.6074 490.8550 516.8069 535.3767 571.6608 588.4228 604.8576 617.9333 686.0410 709.3638 727.0771 744.0069 795.6810 804.5351 810.9464 842.0283 890.4231 893.4133 907.3174 925.7117 948.3056 973.6230 988.4935 1017.7224 1024.1117 1042.0800 1075.8482 1099.9342 1103.9796 1108.9568 1145.5399 1156.0921 1190.9926 1205.1789 1245.9640 1259.7542 1273.1492 1298.6601 1319.1704 1322.4525 1365.3390 1384.0875 1395.5436 1402.7301 1413.0375 1416.3957 1446.6423 1457.4239 1462.9323 1472.2959 1473.2900 1493.9496 1573.7547 1610.4201 1645.3253 2950.4950 2971.3271 3004.1465 3018.0666 3037.9350 3038.6366 3119.1543 3132.5335 3157.5931 3173.9159 3187.0215 3187.1689 3194.3533 3347.1931 3532.2087 6.8983 5.9161 6.7121 6.0610 4.7308 5.3446 4.2811 5.0042 6.4462 2.0031 1.4453 3.2689 2.6225 4.2864 1.6441 3.6763 3.6460 3.0911 4.8356 5.2069 7.5183 4.5559 4.7385 4.8962 5.8064 5.4328 3.3901 2.9882 5.0016 2.3532 4.0523 6.5933 2.1969 2.8812 5.8544 4.3108 4.1715 3.8317 2.4601 5.7993 1.5540 5.3519 3.1918 3.2087 2.0535 1.4800 1.3627 6.8487 1.3136 2.5605 1.9706 2.5218 2.4120 1.4677 2.2021 1.7000 1.4437 1.6370 2.0571 1.1188 2.3580 1.7589 1.1328 1.1678 1.1360 2.4911 1.5427 1.3681 3.1527 3.1399 1.0500 1.0533 1.4386 1.0580 1.0506 1.1345 1.1296 2.2638 8.3318 6.5387 8.5137 1.0578 1.0633 1.0293 1.1042 1.0257 1.0983 1.1047 1.1053 1.0879 1.0919 1.0959 1.1077 1.1076 1.0745 1.0641 0.0012 0.0022 0.0090 0.0118 0.0103 0.0174 0.0173 0.0299 0.0629 0.0282 0.0214 0.0610 0.0501 0.0977 0.0433 0.1292 0.1301 0.1296 0.2225 0.3011 0.4569 0.3030 0.3231 0.4409 0.5318 0.5986 0.4312 0.4242 0.7871 0.3974 0.7802 1.3450 0.4736 0.6482 1.6234 1.2781 1.2993 1.2497 0.9177 2.2117 0.6021 2.2357 1.4910 1.5090 0.9960 0.7473 0.7220 3.8251 0.7562 1.5625 1.2177 1.6135 1.6448 1.0462 1.5813 1.2318 1.1162 1.2891 1.7192 0.9575 2.1567 1.6446 1.0818 1.1604 1.1648 2.5668 1.6943 1.5442 3.6176 3.6401 1.2353 1.2451 1.7738 1.3241 1.3248 1.4489 1.4446 2.9768 12.1581 9.9912 13.5791 5.4257 5.5309 5.4730 5.9261 5.5774 5.9747 6.3322 6.3903 6.3909 6.4807 6.5584 6.6293 6.6589 7.0926 7.8220 0.1922 2.1223 0.9688 2.2364 5.7673 2.4149 8.9759 1.9577 2.7367 2.0316 0.8328 2.1492 2.4110 8.7886 0.1322 4.0049 1.7523 2.6312 25.3821 2.8670 25.5683 1.7033 6.4461 35.1101 25.7451 27.3149 3.9353 11.1816 9.5006 48.4201 50.6885 34.1643 53.0549 34.5119 9.4881 32.6392 13.8912 32.5616 93.6560 143.3257 21.6386 17.3134 17.9955 58.4512 38.8680 25.8998 1.1393 263.1876 25.9083 51.4076 25.7119 113.1362 22.5516 39.6522 13.9772 95.7096 37.7185 59.6685 53.0336 15.8521 149.4265 209.5752 0.5328 3.4218 1.3272 176.2235 39.9959 4.8898 33.5646 81.2698 12.5270 12.1039 35.4386 14.6354 19.4856 54.0333 61.0317 87.0062 44.1281 81.7462 325.1486 39.9655 14.5381 38.3513 34.9459 0.4516 20.0105 21.7750 19.6343 11.3488 2.7249 3.4746 0.2432 0.1727 15.1003 47.7225 16 8 8 8 8 8 8 7 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 0.07 -0.01 -0.09 -0.02 -0.01 0.17 -0.01 -0.02 0.21 -0.02 0.05 -0.10 0.19 -0.08 -0.11 -0.06 0.03 -0.22 -0.05 0.02 -0.13 0.01 -0.06 0.04 -0.03 -0.01 0.08 -0.02 0.00 0.14 -0.02 0.00 0.12 -0.02 -0.01 0.13 -0.03 0.00 0.05 0.07 0.06 -0.20 -0.03 0.00 0.05 -0.04 0.01 -0.03 -0.04 0.01 -0.03 -0.05 0.02 -0.13 -0.01 0.01 0.24 -0.07 0.02 0.05 -0.03 -0.01 0.10 -0.04 -0.01 0.15 0.01 0.01 0.14 0.02 -0.15 0.02 -0.03 0.00 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