Gaussian 09 GINC-KIMIK2064 CBGUSER 000274225 EM64L-G09RevD.01 12-Mar-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 303.1668609999998 0 1 AuxInfo=1/0/N:13,20,18,19,16,17,11,12,14,15,10,9,8,6,7,5,3,4,2,1/E:(7,8)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1,19.4/rA:35SP4OOO1O1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s8;s3s10;s4s10;s10;s9;s1s14;s14;s15;s16;s17s18;s1;s11;s11;s12;s12;s13;s13;s13;s9;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3785.inp" -scrdir="/scratch/" chk=000274225.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 000274225 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 32 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 0 0 0 0 0 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 4 6 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 15 20 3 4 5 9 11 12 8 8 10 14 28 11 12 13 21 22 23 24 25 26 27 15 16 17 18 29 19 30 19 31 32 33 34 35 1.7514 1.8108 1.6557 1.6558 1.4587 1.759 1.4322 1.4326 1.2136 1.2138 1.5553 1.4205 1.0484 1.5455 1.5452 1.53 1.1189 1.1082 1.1095 1.1177 1.1008 1.1014 1.0986 1.4126 1.4143 1.3966 1.3928 1.0924 1.395 1.0925 1.4013 1.0918 1.0871 1.0955 1.0934 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 15 3 3 3 4 4 5 2 2 6 6 7 2 2 14 8 8 8 11 11 12 3 3 3 10 10 21 4 4 4 10 10 23 10 10 10 25 25 26 9 9 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 33 33 34 1 2 2 2 2 2 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 4 5 9 5 9 9 11 12 7 10 10 14 28 28 11 12 13 12 13 13 10 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 15 16 16 14 17 17 18 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 102.9502 103.3277 114.1814 100.4854 113.2834 104.391 119.2141 117.8824 116.8198 126.1912 116.9266 116.7709 120.0847 116.7476 113.9673 109.9656 109.7263 105.3946 112.4573 109.4954 109.5586 114.7068 101.3412 109.3859 111.0167 110.8073 109.1228 113.4075 109.8786 101.6314 111.1479 111.133 109.2144 112.1455 112.0271 111.7432 106.838 106.9391 106.7991 120.01 121.2303 118.6645 120.2126 118.8611 120.8493 119.8196 121.6359 118.5436 120.0713 119.9899 119.938 121.0965 119.3095 119.5939 119.4948 120.3558 120.1477 111.4965 112.0937 107.6108 108.5318 108.2161 108.786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 20 20 15 15 15 4 5 9 3 5 9 3 3 4 4 5 5 2 2 2 2 2 2 6 6 6 7 7 7 2 2 28 28 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 11 11 11 12 12 12 9 9 16 16 9 9 15 15 1 1 14 14 14 14 29 29 15 15 30 30 16 16 31 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 20 20 20 3 3 3 4 4 4 9 9 9 9 9 9 11 11 11 12 12 12 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 14 17 33 34 35 11 11 11 12 12 12 14 28 14 28 14 28 10 21 22 10 23 24 11 12 13 11 12 13 15 16 15 16 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 1 17 1 17 18 29 18 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 98.6595 -84.5055 63.9522 -57.9543 -177.525 46.341 169.8225 -61.3328 -49.0752 -173.147 55.6312 174.943 -40.2036 68.114 -147.0326 -59.5509 85.3025 -49.6939 -169.3584 75.5051 54.9517 -70.1172 174.3061 -27.8537 -152.0496 90.0713 155.7407 31.5449 -86.3342 151.8142 -31.7824 6.0486 -177.548 -74.3426 39.7781 161.206 48.2554 162.3761 -76.196 170.3018 -75.5775 45.8504 71.9091 -163.7072 -41.8481 -50.8236 73.5601 -164.5808 -172.8342 -48.4505 73.4086 -60.688 59.4456 179.2479 57.5531 177.6867 -62.511 -178.6799 -58.5463 61.2559 -6.0242 177.2046 177.4807 0.7094 -177.1837 3.1691 -0.7331 179.6197 -177.2121 2.4648 -0.3979 179.279 0.457 -179.4282 -179.8849 0.2299 0.1018 179.6226 -179.5752 -0.0545 -0.1346 -179.6564 179.7503 0.2285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 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= 12561 NPrTT= 62591 LenC2= 10917 LenP2D= 33899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.09D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00241 0.00334 0.00408 0.00508 0.00566 0.01178 0.01201 0.01554 0.01852 0.01889 0.02035 0.02094 0.02110 0.02130 0.02138 0.02144 0.02500 0.03004 0.03745 0.03916 0.05183 0.05552 0.05652 0.05678 0.05883 0.05947 0.06520 0.06930 0.08636 0.09594 0.09840 0.09947 0.10272 0.11723 0.11853 0.13133 0.13903 0.14315 0.15191 0.15439 0.15732 0.15888 0.15947 0.15991 0.16001 0.16007 0.16014 0.16028 0.16075 0.16100 0.16588 0.18377 0.19767 0.21986 0.22306 0.22796 0.23322 0.24556 0.24881 0.25286 0.25489 0.26104 0.26469 0.27174 0.27801 0.28639 0.29356 0.29702 0.31765 0.31841 0.32477 0.32722 0.33282 0.33552 0.33631 0.33857 0.34004 0.34222 0.34384 0.34525 0.34582 0.34636 0.35150 0.36033 0.38626 0.40089 0.40722 0.40934 0.41531 0.42603 0.43077 0.45693 0.46283 0.47820 0.49626 0.82045 0.93374 0.98129 RFO step: Lambda=-8.38996911D-08. 1 2 0.00152739 0.00000080 0.00000059 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 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.49719 3.58731 3.28993 3.30079 2.97431 3.29667 2.80009 2.79239 2.42157 2.42349 2.97864 2.68168 1.95366 2.91943 2.92037 2.92557 2.07904 2.09500 2.09420 2.07843 2.08551 2.08461 2.08646 2.69754 2.68455 2.66555 2.66344 2.06995 2.66999 2.06941 2.67252 2.07004 2.06802 2.07805 2.08094 2.08110 1.73318 1.79283 2.00874 1.73281 1.95003 1.83040 2.11078 2.06269 2.02942 2.18560 2.05509 2.03977 2.20186 2.04208 1.98114 1.91408 1.89990 1.83487 1.97669 1.91474 1.91815 2.01077 1.81242 1.91311 1.92896 1.87623 1.92176 1.97695 1.92015 1.82083 1.88933 1.92974 1.92661 1.93404 1.92817 1.92108 1.89452 1.89214 1.89291 2.07093 2.13404 2.07819 2.08471 2.09891 2.09910 2.09479 2.09697 2.09139 2.10246 2.07486 2.10582 2.11004 2.07843 2.09466 2.08170 2.09696 2.10449 1.90894 1.91955 1.85916 1.92509 1.92374 1.92625 1.57469 -1.59947 1.12623 -0.99046 -3.07808 0.70937 2.83264 -1.16984 -0.78610 -2.94884 1.01786 3.00276 -0.52354 1.15412 -2.37218 -1.06743 1.68946 -0.82307 -2.93494 1.29526 0.97604 -1.14102 3.07564 -0.43083 -2.60225 1.62654 2.78585 0.61443 -1.43997 2.94653 -0.20101 0.17819 -2.96935 -1.22534 0.82187 2.91966 0.90074 2.94795 -1.23745 3.05090 -1.18507 0.91271 1.15369 -2.99519 -0.88281 -0.98031 1.15400 -3.01681 -3.12859 -0.99428 1.11810 -1.07968 1.02071 3.11072 0.97725 3.07764 -1.11553 -3.12167 -1.02128 1.06873 -0.02466 -3.13368 3.12269 0.01367 -3.14113 0.00967 -0.00552 -3.13789 -3.12212 0.00961 -0.01336 3.11837 -0.00303 -3.13424 3.12937 -0.00184 0.00472 3.13693 -3.12684 0.00538 0.00351 -3.12867 3.13462 0.00245 -0.00001 0.00002 0.00005 0.00008 -0.00006 -0.00001 0.00004 0.00003 -0.00010 -0.00014 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00015 0.00008 0.00014 0.00014 -0.00008 0.00010 0.00007 -0.00009 -0.00009 -0.00007 -0.00004 0.00003 -0.00008 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0.00154 0.00143 0.00141 0.00143 0.00131 -0.00053 -0.00066 -0.00060 -0.00072 -0.00005 -0.00002 -0.00005 0.00010 0.00013 0.00010 -0.00007 -0.00004 -0.00007 -0.00043 -0.00047 -0.00045 -0.00051 -0.00056 -0.00054 -0.00027 -0.00032 -0.00030 -0.00017 -0.00016 -0.00019 -0.00015 -0.00015 -0.00018 -0.00039 -0.00038 -0.00041 0.00026 -0.00003 0.00038 0.00009 -0.00003 -0.00002 -0.00016 -0.00015 -0.00025 -0.00025 0.00003 0.00003 0.00010 0.00003 0.00009 0.00002 -0.00009 -0.00009 -0.00010 -0.00009 0.00003 0.00003 0.00010 0.00009 3.49718 3.58746 3.29005 3.30108 2.97435 3.29656 2.80025 2.79247 2.42143 2.42333 2.97847 2.68168 1.95366 2.91938 2.92038 2.92561 2.07902 2.09500 2.09421 2.07840 2.08552 2.08462 2.08646 2.69754 2.68456 2.66558 2.66342 2.06996 2.66999 2.06941 2.67255 2.07004 2.06802 2.07805 2.08093 2.08110 1.73309 1.79290 2.00890 1.73271 1.94977 1.83051 2.11084 2.06276 2.02933 2.18566 2.05500 2.03981 2.20182 2.04210 1.98117 1.91412 1.90006 1.83492 1.97657 1.91461 1.91816 2.01090 1.81235 1.91307 1.92901 1.87620 1.92173 1.97688 1.92017 1.82084 1.88930 1.92984 1.92659 1.93408 1.92816 1.92108 1.89451 1.89213 1.89290 2.07107 2.13388 2.07823 2.08476 2.09890 2.09907 2.09479 2.09692 2.09144 2.10246 2.07487 2.10581 2.11004 2.07845 2.09465 2.08170 2.09698 2.10447 1.90887 1.91950 1.85915 1.92513 1.92377 1.92631 1.57490 -1.59898 1.12641 -0.99024 -3.07790 0.70877 2.83184 -1.17054 -0.78590 -2.94873 1.01801 3.00420 -0.52203 1.15549 -2.37073 -1.06583 1.69113 -0.82262 -2.93458 1.29572 0.97636 -1.14062 3.07605 -0.42931 -2.60070 1.62797 2.78726 0.61586 -1.43866 2.94600 -0.20167 0.17759 -2.97008 -1.22539 0.82185 2.91961 0.90084 2.94808 -1.23735 3.05083 -1.18511 0.91264 1.15326 -2.99566 -0.88326 -0.98082 1.15344 -3.01734 -3.12886 -0.99459 1.11781 -1.07985 1.02055 3.11053 0.97709 3.07749 -1.11571 -3.12206 -1.02166 1.06832 -0.02440 -3.13370 3.12307 0.01377 -3.14117 0.00965 -0.00567 -3.13804 -3.12237 0.00936 -0.01333 3.11840 -0.00294 -3.13422 3.12946 -0.00182 0.00463 3.13684 -3.12693 0.00529 0.00354 -3.12864 3.13472 0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000018 0.004816 0.001527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104090e-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 R35 R36 1 1 2 2 2 2 3 4 6 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 15 20 3 4 5 9 11 12 8 8 10 14 28 11 12 13 21 22 23 24 25 26 27 15 16 17 18 29 19 30 19 31 32 33 34 35 1.8506 1.8983 1.741 1.7467 1.5739 1.7445 1.4817 1.4777 1.2814 1.2825 1.5762 1.4191 1.0338 1.5449 1.5454 1.5481 1.1002 1.1086 1.1082 1.0999 1.1036 1.1031 1.1041 1.4275 1.4206 1.4105 1.4094 1.0954 1.4129 1.0951 1.4142 1.0954 1.0943 1.0997 1.1012 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 15 3 3 3 4 4 5 2 2 6 6 7 2 2 14 8 8 8 11 11 12 3 3 3 10 10 21 4 4 4 10 10 23 10 10 10 25 25 26 9 9 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 33 33 34 1 2 2 2 2 2 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 4 5 9 5 9 9 11 12 7 10 10 14 28 28 11 12 13 12 13 13 10 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 15 16 16 14 17 17 18 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 99.3041 102.7217 115.0926 99.2825 111.7285 104.8742 120.9386 118.1836 116.2772 125.2259 117.7477 116.8702 126.1571 117.0024 113.5111 109.6689 108.8562 105.1301 113.2559 109.7063 109.9018 115.2089 103.8441 109.6133 110.5213 107.5 110.1087 113.2708 110.0166 104.326 108.2505 110.5662 110.3864 110.8121 110.4759 110.0698 108.548 108.4114 108.456 118.6558 122.2716 119.0717 119.4452 120.2586 120.2698 120.0229 120.1474 119.8276 120.4618 118.881 120.6548 120.8966 119.0855 120.0151 119.2724 120.1468 120.5786 109.3742 109.9822 106.5221 110.2997 110.222 110.3662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 20 20 15 15 15 4 5 9 3 5 9 3 3 4 4 5 5 2 2 2 2 2 2 6 6 6 7 7 7 2 2 28 28 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 11 11 11 12 12 12 9 9 16 16 9 9 15 15 1 1 14 14 14 14 29 29 15 15 30 30 16 16 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 15 15 20 20 20 3 3 3 4 4 4 9 9 9 9 9 9 11 11 11 12 12 12 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 14 17 33 34 35 11 11 11 12 12 12 14 28 14 28 14 28 10 21 22 10 23 24 11 12 13 11 12 13 15 16 15 16 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 1 17 1 17 18 29 18 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 90.2233 -91.6427 64.5283 -56.749 -176.3609 40.644 162.2984 -67.0268 -45.0403 -168.9563 58.319 172.0453 -29.9966 66.126 -135.9159 -61.1593 96.7988 -47.1584 -168.1599 74.2129 55.9228 -65.3755 176.221 -24.6848 -149.0979 93.1936 159.6174 35.2043 -82.5042 168.8238 -11.5172 10.2096 -170.1314 -70.2066 47.0899 167.284 51.6087 168.9053 -70.9006 174.8037 -67.8998 52.2943 66.1014 -171.6117 -50.5811 -56.1677 66.1192 -172.8503 -179.2549 -56.968 64.0626 -61.8612 58.4826 178.2314 55.992 176.3358 -63.9154 -178.8586 -58.5148 61.2339 -1.4127 -179.5465 178.9172 0.7833 -179.9737 0.5543 -0.3161 -179.7881 -178.8843 0.5508 -0.7657 178.6694 -0.1738 -179.579 179.2999 -0.1053 0.2704 179.7331 -179.1546 0.3081 0.2008 -179.2595 179.6005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.1668609999998 AuxInfo=1/0/N:13,20,18,19,16,17,11,12,14,15,10,9,8,6,7,5,3,4,2,1/E:(7,8)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1,19.4/rA:35SP4OOO1O1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s8;s3s10;s4s10;s10;s9;s1s14;s14;s15;s16;s17s18;s1;s11;s11;s12;s12;s13;s13;s13;s9;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.644604 0.000000 5.208899 1.655729 0.000000 5.684272 1.655789 2.597504 0.000000 5.190698 1.458657 2.616817 2.603593 0.000000 8.193509 4.384241 3.281054 3.998341 5.233306 0.000000 8.438373 4.421565 4.083681 3.265338 5.280943 2.164633 0.000000 7.729464 3.868574 3.155879 3.105165 4.850975 1.213585 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3.490696 2.923662 2.155414 1.108627 2.888563 2.668073 4.117206 4.728519 5.108818 6.058871 6.352545 6.769259 4.015625 1.810555 0.000000 4.902491 3.016057 3.408327 2.129005 4.469296 4.543739 3.822248 3.493971 2.843743 2.165417 2.859188 1.108202 2.722164 3.311924 4.236085 3.618808 5.192377 4.696505 5.394277 4.393691 3.884487 2.725584 0.000000 6.653630 3.644927 4.021976 2.048774 4.787997 3.964759 2.431139 2.700754 4.206847 2.189088 3.526472 1.099857 2.813120 4.699721 5.827192 4.584612 6.679243 5.626740 6.599950 6.201424 4.344292 3.890599 1.813003 0.000000 7.101416 5.236663 4.177212 4.706111 6.615854 3.031284 3.522846 2.725667 5.535340 2.197452 2.749304 3.500837 1.103603 6.563409 7.276774 7.206510 8.452049 8.384686 8.957947 6.197769 2.616601 2.951012 3.746205 3.815008 0.000000 7.373938 5.235190 4.727965 4.158561 6.601853 3.604456 2.845195 2.690785 5.557499 2.192823 3.494301 2.768209 1.103128 6.311653 7.132607 6.640043 8.123896 7.689208 8.380511 6.411221 3.820472 3.709021 3.053896 2.597606 1.791465 0.000000 5.852822 4.759137 4.160472 4.160308 6.294902 4.195702 4.084300 3.466056 4.582852 2.188370 2.803033 2.784655 1.104107 5.341910 5.904999 5.991265 6.960212 7.024587 7.468628 4.750723 3.268299 2.481862 2.511273 3.193879 1.790722 1.790839 0.000000 2.440868 2.397891 2.698689 3.608351 3.479160 5.740810 6.172617 5.327780 1.033832 4.094638 3.172046 3.857801 5.002890 2.062313 2.541832 3.360565 3.945598 4.509901 4.753696 3.243346 4.007179 2.666986 3.421593 4.913974 5.541616 5.856929 4.650824 0.000000 5.025350 2.826599 4.500361 2.659869 3.116550 6.609014 5.808921 5.718723 2.740120 4.935420 5.110419 3.628968 6.053653 2.186545 3.451964 1.095373 3.924215 2.173050 3.444819 5.636670 6.156030 5.141497 3.482827 4.035906 6.992163 6.331760 5.959427 3.742890 0.000000 2.942388 6.229602 7.208335 6.779482 6.870772 9.983468 9.715138 9.233733 4.610343 7.839923 7.451406 6.951116 8.333156 3.445786 2.163556 3.923821 1.095084 3.438552 2.184780 3.699467 8.397716 6.708115 6.051866 7.620220 9.122198 8.875928 7.587958 4.625763 5.019106 0.000000 5.765324 5.239286 6.872728 5.029179 5.392741 9.008983 7.985433 8.027702 4.647744 7.131842 7.367360 5.711237 7.999257 3.438176 3.914958 2.165059 3.434434 1.095416 2.179423 6.377564 8.449175 7.182687 5.283813 5.917499 9.015765 8.159725 7.696361 5.475770 2.486772 4.349514 0.000000 5.015011 6.568921 7.967486 6.708799 6.935442 10.472206 9.720992 9.548024 5.359272 8.355316 8.330845 7.106012 8.989300 3.940782 3.441581 3.448252 2.178747 2.184562 1.094347 5.645065 9.390901 7.827627 6.359030 7.496302 9.946564 9.291592 8.405691 5.827383 4.347900 2.520851 2.518919 0.000000 2.489554 6.080973 6.359173 6.417166 7.312358 8.607557 8.567420 7.922256 4.433872 6.354406 5.970199 5.922554 6.309064 4.028491 3.057352 5.035293 3.426649 5.251064 4.569372 1.099655 6.751349 4.956379 4.868337 6.637402 6.919947 6.926594 5.333000 4.115887 5.917945 3.280110 6.243079 5.198755 0.000000 2.498989 4.675297 4.721388 4.964234 6.073256 6.811591 6.885581 6.164069 3.233928 4.595073 4.189219 4.348169 4.602631 3.345820 2.993044 4.474367 3.946734 5.146938 4.939484 1.101185 4.975243 3.174770 3.367483 5.159263 5.198130 5.320371 3.692581 2.915077 5.114338 4.256146 6.131694 5.816827 1.806119 0.000000 2.450611 5.970150 5.773623 6.571789 7.246562 7.994887 8.416274 7.550755 4.457896 6.019214 5.298356 6.023031 5.926466 4.588175 3.821298 5.861950 4.638203 6.409147 5.899434 1.101273 5.849758 4.205323 5.113325 6.890481 6.277972 6.748784 4.992504 3.790606 6.615831 4.555535 7.460997 6.666536 1.805338 1.808176 0.000000 0.4940303 0.1728152 0.1569144 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 62591 LenC2= 10905 LenP2D= 33747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1650.99122487144 -1650.38579081107 0.605434060368 -1651.15801576822 -0.772224957147 -1648.48124498729 2.676770780933 -1651.54729533765 -3.066050350366 -1651.60522879137 -0.057933453718 -1651.66272186641 -0.057493075043 -1651.66728783320 -0.004565966788 -1651.66857599364 -0.001288160443 -1651.66957600715 -0.001000013510 -1651.66963882948 -0.000062822329 -1651.66964327660 -0.000004447116 -1651.66974207986 -0.000098803264 -1651.66974446948 -0.000002389617 -1651.66974339419 0.000001075291 -1651.66974497280 -0.000001578611 -1651.66974501052 -0.000000037718 -1651.66974501389 -0.000000003373 -1651.66974501483 -0.000000000939 -1651.66974501502 -0.000000000194 -1651.66974501496 0.000000000061 -1651.66974501 21 1.647166729346e+03 -7.854339646963e+03 2.573329843211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06773418e+00 2.77236522e+00 2.20840340e+00 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 16 15 8 8 8 8 8 7 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 0.003539331 0.010917819 -0.048462295 0.018716344 0.079889815 0.045231292 -0.012000461 0.004975940 -0.021974160 -0.007251661 -0.022157704 0.014385395 0.025830861 -0.105474218 -0.082390238 -0.056578153 0.030084722 -0.072230990 -0.022302975 -0.066138006 0.066351551 0.063459169 0.026594394 0.002952975 0.000834072 0.002954970 -0.007297568 0.019393183 0.009575350 0.002342731 -0.023320527 0.024606807 -0.006134117 -0.012633702 -0.002054805 0.031151760 -0.004503610 0.008621638 0.008048071 -0.007709661 0.002823860 0.004815171 -0.001250715 -0.012702239 0.012691966 -0.007109096 -0.003667724 -0.000519312 0.008246696 -0.000964162 0.003803476 0.002375554 -0.008092083 0.006789162 0.007943272 -0.004781412 0.006782152 -0.000467092 0.021435451 0.015827482 0.005442468 0.001101234 0.012331565 -0.001539378 -0.000519394 0.005565238 -0.002947607 0.003556089 -0.002338286 0.000934031 0.012342009 -0.003894076 -0.001767156 0.000196067 -0.003358203 -0.000539490 -0.003389949 0.001044724 0.004469713 -0.000139218 -0.001357460 -0.000024493 -0.009294506 0.006772705 -0.001886787 0.000556794 -0.001594469 0.000758520 0.001467334 -0.002070109 -0.000611970 -0.002135752 0.001402252 0.004329413 -0.001418866 0.002450351 0.003608503 -0.000464312 0.002565979 -0.005387035 -0.000049683 0.002646250 -0.000049560 0.001743737 -0.002330967 0.105474218 0.023869613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1651.71760354847 -1651.71764934365 -0.000045795181 -1651.71764647752 0.000002866123 -1651.71765004897 -0.000003571442 -1651.71765011946 -0.000000070495 -1651.71765018312 -0.000000063663 -1651.71765020483 -0.000000021710 -1651.71765020724 -0.000000002402 -1651.71765020729 -0.000000000052 -1651.71765020730 -0.000000000014 -1651.71765021 10 1.645377681388e+03 -7.782245538723e+03 2.538561046152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.108526 -76.531274 -18.823232 -18.822543 -18.815861 -18.814993 -18.764342 -14.223613 -14.049887 -10.011340 -9.997854 -9.994798 -9.980537 -9.952347 -9.945150 -9.942068 -9.927916 -9.925041 -9.922642 -9.918972 -7.709192 -6.500651 -5.732473 -5.727718 -5.718169 -4.717522 -4.716549 -4.716149 -1.131675 -1.000264 -0.979587 -0.953436 -0.908018 -0.873925 -0.809755 -0.789879 -0.742936 -0.693268 -0.686249 -0.672094 -0.666687 -0.660368 -0.612238 -0.604693 -0.562685 -0.554006 -0.526370 -0.509778 -0.504221 -0.490788 -0.487120 -0.465102 -0.462801 -0.446813 -0.442377 -0.434060 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 0.74105 1.22733 0.97821 1.00742 1.07226 0.89240 1.81027 1.78899 1.79564 0.20935 0.21240 0.21183 0.84715 0.57854 0.65726 0.90751 0.31655 0.58013 0.74224 1.22732 0.95421 1.02679 1.01939 0.28316 1.82884 1.83144 1.82889 0.16589 0.16427 0.16554 0.54704 0.58636 0.54724 0.31034 0.15343 0.27682 1.13246 0.85929 0.94365 0.94800 1.20234 1.05185 1.13785 0.45024 0.30914 0.43112 1.13248 0.85926 0.94468 0.95149 1.25937 1.08680 1.04134 0.48107 0.36448 0.32676 1.13276 0.85894 0.97592 1.00269 1.20772 0.98745 1.10797 0.47785 0.35385 0.42579 1.13277 0.85879 0.99385 0.93498 1.17382 1.13298 0.97652 0.34929 0.38639 0.24471 1.13277 0.85880 0.99308 0.93579 1.28160 0.99372 1.00878 0.41081 0.29847 0.27596 1.15976 0.83050 0.90670 0.60589 0.99375 0.95324 0.93561 0.19615 0.21368 0.07335 1.15917 0.83108 0.79664 0.89557 0.97378 1.03567 1.09532 0.28336 0.38548 0.42297 1.17449 0.81385 0.74613 0.48949 0.75104 0.86543 0.90738 0.02320 0.01059 0.00938 1.17441 0.81408 0.74307 0.64727 0.95400 0.78938 0.84188 0.17919 0.08534 0.09772 1.17440 0.81407 0.74267 0.65125 0.92810 0.77779 0.88400 0.13296 0.09215 0.13333 1.17421 0.81432 0.72266 0.72238 0.93953 0.86682 0.91559 0.19927 0.13167 0.19134 1.17442 0.81397 0.76723 0.30336 0.83104 0.90137 0.82331 -0.12440 -0.15486 0.07199 1.17437 0.81399 0.73069 0.65387 0.91416 0.83122 0.83874 0.17459 0.06560 0.19720 1.17433 0.81409 0.75065 0.53531 0.93296 0.87127 0.82834 0.13771 0.13163 0.15977 1.17443 0.81406 0.75811 0.52357 0.91321 0.88252 0.80637 0.13332 0.08191 0.11937 1.17443 0.81411 0.75753 0.53895 0.89527 0.89036 0.81284 -0.01638 0.15678 0.19684 1.17439 0.81419 0.75330 0.52217 0.91899 0.86763 0.82646 0.12527 0.05797 0.18994 1.17430 0.81436 0.72349 0.81218 0.93482 0.87005 0.87563 0.24253 0.19815 0.18947 0.50604 0.21696 0.51046 0.28727 0.50864 0.27384 0.50667 0.21610 0.50622 0.24377 0.50568 0.23931 0.50644 0.27256 0.47096 0.17910 0.51148 0.21428 0.51345 0.23282 0.51466 0.25040 0.51464 0.24930 0.50710 0.21462 0.50832 0.24312 0.50615 0.23338 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 35 S P O O O O O N 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 0.165706 1.340791 -0.465928 -0.447736 -0.530939 -0.184100 -0.189760 0.131390 -0.879038 0.209030 -0.326340 -0.330730 -0.677786 0.592565 -0.394433 -0.336053 -0.206879 -0.220729 -0.250300 -0.834990 0.277001 0.202274 0.217511 0.277228 0.250008 0.255005 0.221000 0.349939 0.274248 0.253732 0.234937 0.236060 0.278289 0.248559 0.260470 0.00000 1.42825180e+00 2.98234775e+00 2.01794109e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6303 7.5804 5.1291 9.8462 -144.1234 -127.8140 -139.7264 -12.7253 1.3686 -5.0595 -6.9021 9.4073 -2.5052 -12.7253 1.3686 -5.0595 58.5074 0.1921 73.2232 -17.5899 11.0900 61.4381 -24.3747 -5.9805 44.0314 -11.8711 -6765.0597 -1784.4129 -1098.7998 -137.4939 196.9601 -0.3183 -23.1399 14.1575 32.9844 -1310.4618 -1299.2831 -507.9138 41.6685 54.4312 -50.3364 0 -1651.7176502 7.547E-9 3.069E-5 -5.1315506,6.9940719,-1.8625213,-9.4609773,1.0175368,-3.761583 C01 [X(C11H15N2O5P1S1)] 1.4282518 2.9823478 2.0179411 @ 0.000009960 -0.000010449 -0.000001548 0.000083519 -0.000060115 -0.000108825 -0.000026045 0.000012576 -0.000054792 -0.000036253 -0.000038597 0.000050668 -0.000003016 0.000050657 0.000034220 0.000073370 -0.000004439 0.000057294 0.000027228 0.000078284 -0.000125204 -0.000065405 -0.000041845 0.000049302 -0.000025387 -0.000023317 0.000010435 -0.000064021 -0.000055132 -0.000023029 -0.000013734 0.000046655 0.000023779 0.000010460 0.000019178 0.000031011 0.000003388 0.000017416 -0.000003944 0.000029392 -0.000001751 0.000001488 -0.000003192 0.000042316 -0.000031985 -0.000005959 -0.000009571 0.000007232 0.000002677 -0.000030691 0.000029550 -0.000018726 -0.000014729 -0.000002012 0.000016509 0.000016878 0.000003069 0.000001136 0.000008289 0.000020404 0.000013833 -0.000004331 -0.000000575 0.000004295 0.000005266 0.000008608 -0.000000247 0.000005199 -0.000005272 0.000008810 -0.000002715 -0.000024252 -0.000005126 0.000003900 -0.000001652 -0.000006418 -0.000002286 0.000003068 0.000002682 -0.000002357 0.000002053 -0.000001736 0.000011750 0.000008751 -0.000010666 0.000003667 -0.000009928 0.000002485 0.000002214 0.000006833 -0.000004053 -0.000007190 0.000000853 -0.000001391 -0.000010705 0.000004590 0.000005457 -0.000003408 0.000017761 -0.000006300 -0.000005801 0.000012350 0.000002472 0.000005184 0.000009703 303.1668609999998 AuxInfo=1/0/N:13,20,18,19,16,17,11,12,14,15,10,9,8,6,7,5,3,4,2,1/E:(7,8)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1,19.4/rA:35SP4OOO1O1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s8;s3s10;s4s10;s10;s9;s1s14;s14;s15;s16;s17s18;s1;s11;s11;s12;s12;s13;s13;s13;s9;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000274225 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H15N2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.1668609999998 0 1 AuxInfo=1/0/N:13,20,18,19,16,17,11,12,14,15,10,9,8,6,7,5,3,4,2,1/E:(7,8)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1,19.4/rA:35SP4OOO1O1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s8;s3s10;s4s10;s10;s9;s1s14;s14;s15;s16;s17s18;s1;s11;s11;s12;s12;s13;s13;s13;s9;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10077.inp" -scrdir="/scratch/" chk=000274225-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274225 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 32 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 0 0 0 0 0 2 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 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| 0.000403 0.000084 0.132680 0.028678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.080925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1946.5892022921 246 564 246 83 83 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 35 35 35 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 0 303.1668609999998 AuxInfo=1/0/N:13,20,18,19,16,17,11,12,14,15,10,9,8,6,7,5,3,4,2,1/E:(7,8)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1,19.4/rA:35SP4OOO1O1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s8;s3s10;s4s10;s10;s9;s1s14;s14;s15;s16;s17s18;s1;s11;s11;s12;s12;s13;s13;s13;s9;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.731314 0.000000 5.084149 1.740956 0.000000 5.691325 1.746704 2.724192 0.000000 5.650003 1.573940 2.798628 2.750240 0.000000 7.971194 4.358831 3.243739 3.991741 5.157911 0.000000 8.288922 4.482007 4.185764 3.254772 5.307380 2.276533 0.000000 7.490678 3.863788 3.158799 3.064206 4.837270 1.281438 1.282458 0.000000 3.040099 1.744522 2.655953 2.767441 2.888589 5.543648 5.636737 4.961742 0.000000 6.066056 3.188261 2.555829 2.525099 4.544232 2.450995 2.440587 1.576229 3.794281 0.000000 5.245851 2.768253 1.481745 3.035604 4.116539 2.766891 3.702065 2.551558 3.213248 1.544897 0.000000 5.706979 2.742228 3.035095 1.477668 4.074037 3.662284 2.786422 2.539147 3.219774 1.545393 2.580751 0.000000 6.559256 4.610658 3.884932 3.868950 6.046289 3.216985 3.106356 2.480949 4.843331 1.548145 2.529117 2.532557 0.000000 2.838984 2.824606 4.044592 3.432039 3.625153 6.772660 6.520334 6.037770 1.419084 4.834039 4.510977 3.905479 5.742148 0.000000 1.850631 4.102428 5.052057 4.781994 4.889056 7.870410 7.733777 7.176180 2.448333 5.831105 5.371009 5.027104 6.509188 1.427477 0.000000 4.160032 3.224145 4.777709 3.349402 3.689165 7.176266 6.525060 6.306762 2.486904 5.297097 5.305867 4.057375 6.274596 1.420605 2.454897 0.000000 2.836416 5.278085 6.390891 5.761588 5.901797 9.122773 8.766508 8.338258 3.743738 7.006439 6.699071 6.028351 7.614278 2.461148 1.410546 2.828917 0.000000 4.669993 4.629738 6.174381 4.643775 4.959935 8.530146 7.721815 7.601859 3.764565 6.564739 6.642080 5.244441 7.408053 2.451173 2.819565 1.409433 2.439345 0.000000 4.158245 5.502075 6.875969 5.713859 5.941608 9.423617 8.769270 8.533356 4.265026 7.332079 7.255547 6.128291 8.021677 2.846473 2.450846 2.456341 1.412899 1.414235 0.000000 1.898324 5.331304 5.425648 5.834712 6.596347 7.755761 7.934048 7.175108 3.724669 5.620510 5.053783 5.367139 5.667212 3.639823 2.857347 4.842932 3.654039 5.336451 4.853273 0.000000 6.003717 3.646286 2.045999 3.980194 4.803482 2.408570 3.963011 2.690582 4.194325 2.188322 1.100180 3.521958 2.840979 5.539103 6.335407 6.373649 7.693940 7.720590 8.311520 5.782489 0.000000 4.389537 3.120110 2.127778 3.502104 4.587417 3.804074 4.555212 3.490696 2.923663 2.155413 1.108627 2.888564 2.668072 4.117206 4.728520 5.108818 6.058872 6.352545 6.769259 4.015625 1.810554 0.000000 4.902491 3.016057 3.408327 2.129004 4.469295 4.543739 3.822248 3.493971 2.843743 2.165417 2.859187 1.108202 2.722164 3.311923 4.236085 3.618807 5.192376 4.696504 5.394277 4.393691 3.884487 2.725585 0.000000 6.653630 3.644927 4.021976 2.048774 4.787998 3.964760 2.431139 2.700754 4.206848 2.189087 3.526471 1.099857 2.813119 4.699721 5.827192 4.584612 6.679243 5.626740 6.599951 6.201423 4.344292 3.890599 1.813002 0.000000 7.101416 5.236662 4.177212 4.706110 6.615853 3.031284 3.522846 2.725667 5.535340 2.197452 2.749304 3.500837 1.103603 6.563408 7.276773 7.206509 8.452049 8.384685 8.957947 6.197769 2.616601 2.951011 3.746205 3.815007 0.000000 7.373938 5.235191 4.727966 4.158561 6.601854 3.604457 2.845195 2.690785 5.557499 2.192823 3.494301 2.768210 1.103129 6.311653 7.132607 6.640043 8.123897 7.689208 8.380511 6.411221 3.820473 3.709021 3.053896 2.597606 1.791465 0.000000 5.852822 4.759136 4.160472 4.160307 6.294901 4.195702 4.084300 3.466055 4.582852 2.188370 2.803032 2.784655 1.104107 5.341909 5.904999 5.991265 6.960212 7.024586 7.468628 4.750723 3.268298 2.481861 2.511273 3.193878 1.790721 1.790839 0.000000 2.440868 2.397891 2.698689 3.608352 3.479160 5.740811 6.172618 5.327781 1.033832 4.094638 3.172046 3.857802 5.002890 2.062313 2.541832 3.360565 3.945598 4.509901 4.753696 3.243346 4.007179 2.666987 3.421594 4.913975 5.541617 5.856930 4.650824 0.000000 5.025350 2.826600 4.500362 2.659870 3.116550 6.609015 5.808921 5.718724 2.740121 4.935419 5.110419 3.628968 6.053653 2.186546 3.451964 1.095373 3.924214 2.173049 3.444818 5.636670 6.156030 5.141498 3.482826 4.035906 6.992163 6.331761 5.959427 3.742891 0.000000 2.942388 6.229601 7.208335 6.779482 6.870771 9.983468 9.715138 9.233733 4.610342 7.839922 7.451406 6.951117 8.333156 3.445786 2.163556 3.923821 1.095084 3.438552 2.184780 3.699467 8.397716 6.708116 6.051866 7.620220 9.122198 8.875928 7.587958 4.625763 5.019106 0.000000 5.765324 5.239286 6.872729 5.029179 5.392741 9.008984 7.985434 8.027703 4.647744 7.131842 7.367359 5.711237 7.999257 3.438176 3.914958 2.165059 3.434433 1.095416 2.179422 6.377564 8.449176 7.182688 5.283813 5.917500 9.015765 8.159726 7.696361 5.475771 2.486772 4.349513 0.000000 5.015011 6.568920 7.967486 6.708798 6.935441 10.472207 9.720993 9.548025 5.359272 8.355316 8.330845 7.106013 8.989300 3.940781 3.441581 3.448252 2.178746 2.184562 1.094347 5.645065 9.390900 7.827627 6.359030 7.496303 9.946564 9.291593 8.405691 5.827383 4.347899 2.520851 2.518919 0.000000 2.489554 6.080973 6.359174 6.417166 7.312358 8.607558 8.567420 7.922256 4.433872 6.354406 5.970199 5.922555 6.309064 4.028490 3.057352 5.035293 3.426650 5.251064 4.569373 1.099656 6.751349 4.956379 4.868338 6.637403 6.919946 6.926595 5.333001 4.115887 5.917945 3.280111 6.243079 5.198756 0.000000 2.498989 4.675296 4.721389 4.964233 6.073256 6.811592 6.885581 6.164069 3.233928 4.595073 4.189219 4.348170 4.602631 3.345819 2.993043 4.474366 3.946734 5.146937 4.939484 1.101185 4.975244 3.174771 3.367483 5.159263 5.198130 5.320371 3.692582 2.915077 5.114338 4.256146 6.131693 5.816826 1.806119 0.000000 2.450611 5.970149 5.773623 6.571788 7.246561 7.994887 8.416273 7.550755 4.457896 6.019214 5.298356 6.023031 5.926466 4.588174 3.821297 5.861950 4.638203 6.409146 5.899434 1.101273 5.849757 4.205323 5.113325 6.890481 6.277972 6.748784 4.992504 3.790605 6.615831 4.555535 7.460996 6.666536 1.805337 1.808177 0.000000 C11H15N2O5PS 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 0 303.1668609999998 AuxInfo=1/0/N:13,20,18,19,16,17,11,12,14,15,10,9,8,6,7,5,3,4,2,1/E:(7,8)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1,19.4/rA:35SP4OOO1O1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s8;s3s10;s4s10;s10;s9;s1s14;s14;s15;s16;s17s18;s1;s11;s11;s12;s12;s13;s13;s13;s9;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4940304 0.1728152 0.1569144 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= 12561 NPrTT= 62591 LenC2= 10905 LenP2D= 33747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1651.00331122588 -1650.14567966150 0.857631564386 -1648.92970649501 1.215973166489 -1651.38061314305 -2.450906648040 -1651.69384872778 -0.313235584734 -1651.60291363392 0.090935093858 -1651.68637866681 -0.083465032883 -1651.71554724176 -0.029168574955 -1651.71741796642 -0.001870724656 -1651.71759467234 -0.000176705918 -1651.71760724002 -0.000012567682 -1651.71765188525 -0.000044645233 -1651.71764911075 0.000002774503 -1651.71765279480 -0.000003684051 -1651.71765254252 0.000000252275 -1651.71765279058 -0.000000248051 -1651.71765288620 -0.000000095624 -1651.71765289265 -0.000000006446 -1651.71765289274 -0.000000000091 -1651.71765289275 -0.000000000010 -1651.71765289 20 1.645377648820e+03 -7.782245541754e+03 2.538561037748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062756. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 3.58D+02 7.96D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.53D+02 4.66D+00. 105 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 5.02D-01 9.84D-02. 105 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.55D-04 1.28D-03. 87 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 4.76D-08 2.56D-05. 12 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 4.70D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.26D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.511 4.747 195.552 17.049 11.752 150.014 351.467 -0.369 395.797 48.832 59.958 329.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3148.900S 2018-03-12T14:12:57.000+01:00 -88.10851 -76.53127 -18.82323 -18.82253 -18.81585 -18.81498 -18.76434 -14.22361 -14.04991 -10.01134 -9.99785 -9.99479 -9.98055 -9.95236 -9.94516 -9.94207 -9.92793 -9.92505 -9.92265 -9.91898 -7.70918 -6.50065 -5.73246 -5.72771 -5.71816 -4.71752 -4.71655 -4.71615 -1.13167 -1.00026 -0.97958 -0.95343 -0.90802 -0.87393 -0.80976 -0.78989 -0.74293 -0.69327 -0.68625 -0.67209 -0.66669 -0.66037 -0.61224 -0.60469 -0.56269 -0.55401 -0.52637 -0.50978 -0.50422 -0.49079 -0.48712 -0.46510 -0.46280 -0.44681 -0.44238 -0.43405 -0.42220 -0.41361 -0.41179 -0.40505 -0.40149 -0.40085 -0.39901 -0.38726 -0.38414 -0.37457 -0.36102 -0.34401 -0.34088 -0.33319 -0.30885 -0.30219 -0.30006 -0.29035 -0.28775 -0.27407 -0.26976 -0.26690 -0.25785 -0.25757 -0.24373 -0.22478 -0.21105 -0.14263 -0.06692 -0.06532 -0.05093 -0.02942 -0.00652 0.00126 0.00575 0.01747 0.03749 0.04364 0.06415 0.07009 0.07531 0.09231 0.09427 0.09776 0.10135 0.10553 0.11711 0.12124 0.12615 0.13383 0.13504 0.14277 0.14653 0.14848 0.15627 0.15898 0.16109 0.17603 0.18507 0.19170 0.20388 0.21291 0.22251 0.22487 0.23173 0.23545 0.24285 0.24333 0.25164 0.25870 0.27240 0.28934 0.29383 0.31443 0.31805 0.32609 0.33086 0.33581 0.33809 0.34184 0.34630 0.35205 0.36628 0.37131 0.37815 0.38518 0.39437 0.39775 0.40823 0.41903 0.43196 0.43317 0.44217 0.45711 0.46752 0.48878 0.49706 0.51029 0.51252 0.52155 0.53706 0.54870 0.55898 0.57774 0.58537 0.59507 0.60262 0.60587 0.62543 0.64041 0.65629 0.66740 0.67142 0.69435 0.71044 0.71641 0.72608 0.73405 0.75440 0.76586 0.77184 0.80331 0.81628 0.82917 0.83697 0.85087 0.86777 0.88301 0.89983 0.91092 0.93248 0.94532 0.96053 0.97898 0.99045 1.00630 1.01015 1.01325 1.02211 1.02616 1.05454 1.05763 1.06903 1.08435 1.10645 1.13340 1.14223 1.14883 1.15965 1.19718 1.22248 1.23177 1.28497 1.30919 1.37952 1.43455 1.50010 1.56887 1.58678 1.61947 1.71047 1.75647 4.63061 4.68918 4.72555 5.12315 5.16921 5.17732 6.27094 7.47455 22.26898 22.41505 22.51515 22.53252 22.54015 22.56258 22.57965 22.59983 22.63582 22.67095 22.76207 31.26010 31.51742 41.43605 41.44218 41.49181 41.52534 41.53034 166.63133 191.72785 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 35 S P O O O O O N 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 0.165766 1.341169 -0.466095 -0.447801 -0.530923 -0.184093 -0.189737 0.131381 -0.879272 0.208477 -0.325854 -0.330480 -0.677679 0.592363 -0.394491 -0.335996 -0.206784 -0.220681 -0.250304 -0.834987 0.276929 0.202154 0.217493 0.277206 0.250006 0.255014 0.220998 0.349958 0.274271 0.253696 0.234923 0.236064 0.278288 0.248557 0.260465 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 20 S P O O O O O N N C C C C C C C C C C C 0.165766 1.341169 -0.466095 -0.447801 -0.530923 -0.184093 -0.189737 0.131381 -0.529314 0.208477 0.153229 0.164218 0.048339 0.592363 -0.394491 -0.061726 0.046912 0.014242 -0.014240 -0.047677 0.00000 -1.39489916e+00 2.71571944e+00 -2.38442171e+00 2.17511485e+02 4.74739345e+00 1.95552215e+02 1.70491656e+01 1.17522603e+01 1.50014128e+02 -11.4292 0.0008 0.0013 0.0016 6.7965 7.3687 14.4952 22.4602 32.1135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8247 22.4149 32.0367 43.0770 52.5775 72.6584 99.2856 115.6382 120.2183 143.5590 171.4554 190.7379 204.5664 214.5847 237.3434 243.5914 263.0531 278.4158 314.8927 319.4899 333.9142 360.8005 390.5610 404.2811 409.0199 435.5966 455.7313 510.6337 522.9126 542.2782 550.6925 585.0108 615.0619 634.3141 650.1148 669.2469 683.0089 691.7643 733.1429 761.9571 762.6686 788.8742 833.2848 863.6306 884.4906 889.3071 936.9629 949.4878 964.6010 969.2293 984.9218 985.1918 986.2134 1013.9771 1017.6396 1043.4837 1085.6338 1097.4796 1130.2262 1151.5516 1175.1694 1208.4306 1215.9265 1230.3817 1271.2814 1283.8414 1303.0591 1327.2830 1339.7613 1348.3740 1367.0781 1396.6884 1400.0655 1410.7229 1435.4030 1438.7028 1441.0877 1443.3083 1458.7540 1469.0620 1475.2525 1480.4701 1582.0127 1602.3015 2990.3633 2997.2939 3002.2945 3009.5031 3098.5767 3106.4104 3112.8545 3116.9127 3130.4225 3135.2349 3141.4415 3144.3748 3154.7167 3172.3156 3363.8675 5.1204 5.7764 11.3514 3.6938 6.2987 7.2810 4.2958 5.6986 4.2480 1.1206 6.0197 1.2343 3.9591 6.9889 3.1623 3.6866 4.7625 5.3512 5.4365 3.9306 7.4497 2.5822 7.9595 6.0158 5.5284 8.4240 3.1901 4.2968 5.5307 3.3468 5.6871 7.0460 7.0960 6.8428 7.8515 2.5452 5.7367 2.8887 2.9705 2.7062 2.3238 2.7383 3.2251 1.4578 4.7413 1.9593 3.6170 1.3717 1.1765 3.4961 1.4033 1.6266 1.3020 2.0431 6.6373 2.0715 3.5813 16.8094 1.6376 2.2540 1.0817 1.4392 11.3109 1.5690 1.9807 1.2350 1.8988 1.6969 1.3241 1.2171 1.2483 1.2316 2.6800 2.6813 1.4430 2.1217 1.1488 1.0635 1.0651 1.0874 2.3432 1.0542 5.7226 6.4720 1.0653 1.0420 1.0600 1.0280 1.1001 1.1012 1.0968 1.0990 1.1049 1.0859 1.1049 1.0896 1.0953 1.1008 1.0746 0.0006 0.0017 0.0069 0.0040 0.0103 0.0226 0.0249 0.0449 0.0362 0.0136 0.1043 0.0265 0.0976 0.1896 0.1050 0.1289 0.1942 0.2444 0.3176 0.2364 0.4894 0.1981 0.7153 0.5793 0.5449 0.9418 0.3904 0.6601 0.8910 0.5799 1.0162 1.4208 1.5816 1.6222 1.9552 0.6717 1.5768 0.8144 0.9407 0.9257 0.7964 1.0040 1.3194 0.6406 2.1854 0.9130 1.8709 0.7286 0.6450 1.9350 0.8021 0.9302 0.7461 1.2376 4.0497 1.3289 2.4869 11.9288 1.2325 1.7610 0.8802 1.2383 9.8529 1.3994 1.8860 1.1993 1.8996 1.7613 1.4003 1.3037 1.3746 1.4155 3.0952 3.1440 1.7517 2.5875 1.4056 1.3053 1.3354 1.3827 3.0047 1.3614 8.4385 9.7899 5.6125 5.5154 5.6293 5.4858 6.2230 6.2608 6.2616 6.2906 6.3795 6.2890 6.4246 6.3471 6.4224 6.5269 7.1642 1.4507 0.9222 0.0537 2.1227 2.9796 1.7792 0.7449 1.2281 1.4129 0.3596 0.7433 0.3397 0.3759 0.5309 2.1900 0.2743 7.7971 7.4149 0.0556 1.7994 39.3968 27.8079 5.2891 3.1005 4.6511 62.8709 10.3683 15.8825 4.7326 1.5230 11.7839 1.8229 90.8355 2.1657 50.9905 50.2383 24.5605 26.0798 4.2412 47.5051 51.9897 90.2732 11.6674 0.5566 155.7253 8.2148 9.6812 2.6042 6.6867 167.2434 6.1330 3.8891 12.4262 100.4960 10.6533 12.9951 5.9048 154.2331 4.7856 4.8361 0.4897 3.2146 80.3107 1.7310 0.7749 9.9318 96.2478 99.9704 28.6431 13.7639 0.6355 23.8591 28.9439 129.9664 22.7893 12.5764 19.3359 14.4050 8.4084 4.6363 177.0927 26.4305 6.0698 80.5749 19.0267 2.6103 50.2608 25.5170 13.0899 5.6777 2.0345 1.7187 18.7532 3.0299 8.7166 4.7731 9.3752 17.8231 155.9391 16 15 8 8 8 8 8 7 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 0.08 0.06 -0.12 0.00 -0.06 0.00 -0.01 -0.07 0.04 -0.01 0.02 -0.03 0.02 -0.11 -0.06 -0.03 0.00 0.00 -0.03 0.14 -0.09 -0.03 0.06 -0.02 -0.01 -0.06 0.05 -0.05 0.05 0.05 -0.03 -0.02 0.09 -0.05 0.07 0.02 -0.09 0.11 0.10 -0.02 -0.04 0.05 0.02 0.01 -0.02 -0.06 -0.07 0.12 0.01 0.03 -0.01 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