Gaussian 09 GINC-KIMIK2069 CBGUSER 000224508 EM64L-G09RevD.01 2-Dec-2017 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 377.71429999999975 0 1 AuxInfo=1/0/N:26,22,21,16,18,20,15,17,23,19,11,10,12,13,14,25,9,24,1,8,6,7,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,22.1,24.1/rA:40ClSOOO1OO1N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s8s10;s8s11;s2;s10;s11;s14;s12;s3s15;s13;s18s19;s16;s1s20s22;s4s5s14;s6s7s17;s3;s14;s15;s16;s17;s17;s18;s20;s21;s22;s4;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27377.inp" -scrdir="/scratch/" chk=000224508.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 000224508 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 35 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 22 22 26 26 26 23 9 14 19 26 24 36 24 25 40 25 12 13 10 11 12 15 13 16 18 20 17 24 27 19 28 22 29 25 30 31 21 32 21 23 33 34 23 35 37 38 39 1.7229 1.7593 1.8263 1.373 1.4487 1.3754 0.9974 1.2054 1.3745 0.9963 1.2073 1.3556 1.3589 1.4059 1.4013 1.4473 1.4281 1.4453 1.4436 1.4518 1.4474 1.5192 1.508 1.1262 1.3771 1.0911 1.3625 1.0979 1.5021 1.1187 1.1207 1.3595 1.0944 1.442 1.3603 1.0929 1.0879 1.4368 1.0918 1.0935 1.0934 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 19 24 25 12 2 2 10 9 9 12 9 9 13 8 8 10 8 8 11 2 2 2 17 17 24 10 10 19 11 11 22 14 14 14 25 25 30 12 12 21 3 3 15 13 13 23 18 18 19 16 16 23 1 1 20 4 4 5 6 6 7 3 3 3 37 37 38 2 3 4 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 14 26 36 40 13 10 11 11 12 15 15 13 16 16 10 18 18 11 20 20 17 24 27 24 27 27 19 28 28 22 29 29 25 30 31 30 31 31 21 32 32 15 21 21 23 33 33 19 34 34 23 35 35 20 22 22 5 14 14 7 17 17 37 38 39 38 39 39 102.4735 118.6278 112.4885 112.682 118.9942 118.2225 120.1966 121.5126 116.758 124.7724 118.4693 117.3467 124.4406 118.2125 122.9394 117.541 119.5192 122.449 117.8262 119.7247 109.705 102.937 111.0403 112.3363 110.8623 109.7188 119.7509 120.594 119.6454 120.9736 118.9392 120.0872 111.5165 111.2802 111.3697 108.8392 109.4507 104.1028 120.6501 117.2624 122.0875 113.6878 123.8738 122.4382 118.7688 118.2141 123.0171 119.1712 121.0288 119.7998 119.7947 121.5542 118.651 120.1523 117.3222 122.5255 120.592 109.3045 130.1013 120.3334 109.4751 130.1866 110.4771 110.477 101.4208 112.3522 110.7822 110.8207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 9 9 9 26 26 19 19 19 36 36 40 40 13 13 12 12 2 2 11 11 2 2 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 8 8 10 10 8 8 11 11 2 2 2 24 24 24 27 27 27 2 2 17 17 27 27 10 10 28 28 11 11 29 29 14 14 30 30 31 31 12 12 32 32 3 3 15 15 13 13 33 33 16 16 35 35 2 2 2 2 2 3 3 3 3 3 4 4 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 9 9 14 14 14 19 19 26 26 26 24 24 25 25 12 12 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 19 19 19 19 22 22 22 22 25 25 25 25 25 25 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 10 11 17 24 27 15 21 37 38 39 5 14 7 17 10 18 11 20 12 15 12 15 13 16 13 16 8 18 8 18 19 28 19 28 8 20 8 20 22 29 22 29 21 32 21 32 23 33 23 33 25 30 31 25 30 31 25 30 31 4 5 4 5 4 5 3 21 3 21 23 35 23 35 6 7 6 7 6 7 19 34 19 34 18 34 18 34 1 22 1 22 1 20 1 20 -104.8956 78.0653 101.7994 -138.4342 -21.0933 -179.2277 0.9263 62.1411 -62.8032 179.6469 -0.4201 -179.9433 -1.0598 179.6617 -0.0655 179.6994 -0.0569 -179.9533 -177.0247 3.1752 -0.0265 -179.8267 176.8557 -3.2875 -0.084 179.7728 0.1071 -179.6534 179.9203 0.1598 179.4481 -1.6916 -0.3489 178.5115 0.1308 -179.9746 -179.7352 0.1594 -179.9747 -0.0164 -0.119 179.8393 -179.6429 0.332 0.1304 -179.8948 179.7993 -0.1774 -0.1 179.9232 -163.724 -41.9848 73.6858 82.432 -155.8288 -40.1582 -40.7262 81.013 -163.3164 81.3228 -98.1405 -160.7465 19.7902 -36.949 143.5877 -179.5862 0.2623 1.5426 -178.6089 0.018 179.9468 -179.9398 -0.0111 -174.3965 6.4187 62.4618 -116.723 -50.7124 130.1028 -0.2269 179.9161 179.7995 -0.0574 179.8654 -0.2759 0.0325 179.8912 179.9877 -0.004 -0.0368 179.9716 -179.9455 0.0464 0.1237 -179.8845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 240 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 40 40 40 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= 18528 NPrTT= 94114 LenC2= 15216 LenP2D= 46520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.63D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00435 0.00561 0.00744 0.01047 0.01315 0.01577 0.01611 0.01662 0.01702 0.01729 0.01787 0.01851 0.01890 0.01923 0.01940 0.01994 0.02016 0.02027 0.02037 0.02048 0.02060 0.02097 0.02104 0.02148 0.02169 0.02272 0.02318 0.02510 0.03802 0.04209 0.04399 0.04606 0.05300 0.05405 0.08430 0.09335 0.09889 0.10634 0.13076 0.14594 0.15815 0.15991 0.16000 0.16000 0.16000 0.16005 0.16008 0.16072 0.16152 0.16253 0.16694 0.19197 0.19906 0.22206 0.22435 0.22501 0.23446 0.23615 0.24438 0.24586 0.24672 0.24887 0.24904 0.24989 0.24998 0.25001 0.25006 0.25053 0.25804 0.26425 0.27749 0.27918 0.29016 0.30779 0.31373 0.31701 0.31891 0.32116 0.32353 0.32982 0.33743 0.34009 0.34313 0.34408 0.34423 0.34484 0.34594 0.34749 0.35116 0.35397 0.36498 0.37111 0.37473 0.38596 0.39018 0.39029 0.39787 0.40740 0.43528 0.46660 0.48157 0.48324 0.48400 0.48983 0.50076 0.50376 0.51015 0.51548 0.51980 0.52123 0.52822 0.96215 1.01758 RFO step: Lambda=-7.30555036D-08. 1 2 3 0.00141783 0.00000157 0.00000000 0.00000123 0.00000009 0.00000009 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 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.44264 3.49451 3.65697 2.64429 2.77296 2.64034 1.88097 2.36035 2.63954 1.88197 2.36360 2.58256 2.58480 2.70197 2.69142 2.77490 2.70231 2.76968 2.72277 2.71627 2.72046 2.89536 2.87337 2.07943 2.64025 2.06617 2.62833 2.06887 2.87138 2.08807 2.08702 2.62423 2.06708 2.72439 2.61546 2.06455 2.06717 2.70703 2.06657 2.09146 2.09156 2.07773 1.73606 2.06780 1.91006 1.91035 2.06233 2.08154 2.10233 2.09853 2.04181 2.16928 2.07209 2.05491 2.16469 2.06359 2.15911 2.05379 2.07025 2.14943 2.04783 2.08590 1.92295 1.86633 1.84836 1.95878 1.96127 1.90054 2.10765 2.09649 2.07901 2.11389 2.08329 2.08597 1.94325 1.92751 1.93321 1.89686 1.89373 1.86712 2.11971 2.04119 2.12229 2.02144 2.15306 2.10869 2.08323 2.05655 2.14340 2.08795 2.09050 2.10474 2.08582 2.10757 2.08979 2.09231 2.05705 2.13381 2.14344 1.94136 2.19822 2.13974 1.93703 2.20636 1.94444 1.94481 1.82892 1.91823 1.91272 1.91266 -1.92276 1.26129 1.60888 -2.54114 -0.51621 -3.13818 0.00422 1.07206 -1.07722 3.13896 -0.01019 -3.13302 -0.01475 3.13630 0.01159 -3.13771 0.00587 3.14117 -3.10382 0.04038 -0.00459 3.13961 3.11893 -0.02264 0.02021 -3.12136 -0.01231 3.13705 3.12683 -0.00699 -3.13880 -0.00559 0.00543 3.13865 -0.02175 3.12626 3.11982 -0.01536 -3.12807 0.02162 0.01354 -3.11995 -3.13155 0.01000 0.00274 -3.13889 -3.13005 0.00871 0.00549 -3.13893 -3.00885 -0.89985 1.16542 1.19673 -2.97745 -0.91218 -0.95223 1.15677 -3.06114 1.40282 -1.71930 -2.76982 0.39125 -0.58707 2.57400 -3.14035 0.00046 0.00954 -3.13284 -0.00179 -3.13935 3.13169 -0.00587 -3.12564 0.02585 1.03066 -2.10103 -0.99373 2.15776 0.00315 -3.14115 -3.13840 0.00049 3.13588 -0.00299 -0.00487 3.13944 -3.14058 0.00677 0.00399 -3.13185 3.13840 -0.00883 -0.00717 3.12878 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00007 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00007 -0.00007 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00006 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00007 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 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0.00001 0.00004 -0.00007 -0.00004 -0.00055 -0.00036 -0.00069 -0.00051 -0.00065 -0.00047 -0.00004 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00005 -0.00008 -0.00006 0.00001 0.00000 0.00007 -0.00002 -0.00009 -0.00005 -0.00011 -0.00006 -0.00014 0.00003 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00005 -0.00004 -0.00012 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00006 -0.00003 0.00008 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00008 -0.00003 0.00003 0.00002 -0.00005 0.00002 -0.00006 0.00004 -0.00005 0.00001 0.00003 -0.00002 -0.00035 0.00024 -0.00006 0.00002 0.00016 0.00000 0.00003 -0.00003 0.00006 -0.00008 0.00002 -0.00006 0.00017 -0.00022 0.00018 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00005 -0.00001 0.00005 -0.00004 0.00001 0.00003 0.00002 -0.00006 0.00004 0.00004 -0.00008 0.00005 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00026 0.00010 0.00006 -0.00024 -0.00011 -0.00015 0.00015 0.00007 0.00006 0.00006 -0.00003 -0.00006 -0.00003 -0.00027 0.00028 -0.00050 0.00018 -0.00034 0.00010 -0.00004 0.00026 0.00012 0.00031 0.00005 0.00015 -0.00011 -0.00050 0.00029 -0.00037 0.00042 -0.00001 -0.00005 -0.00015 -0.00019 -0.00040 0.00014 -0.00016 0.00038 0.00006 0.00016 -0.00020 -0.00010 0.00030 0.00044 -0.00044 -0.00030 0.00017 0.00032 -0.00034 -0.00019 0.00010 0.00041 0.00035 0.00059 0.00090 0.00084 0.00040 0.00071 0.00065 0.00123 0.00120 0.00094 0.00091 0.00105 0.00102 0.00016 -0.00012 0.00021 -0.00008 -0.00002 0.00004 -0.00013 -0.00007 -0.00183 -0.00207 -0.00213 -0.00237 -0.00217 -0.00242 0.00018 0.00018 0.00003 0.00003 -0.00019 -0.00019 0.00011 0.00011 0.00034 0.00011 0.00018 -0.00005 -0.00015 0.00007 -0.00021 0.00001 -0.00007 -0.00021 0.00004 0.00000 -0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00011 -0.00002 -0.00002 -0.00003 -0.00004 0.00005 0.00008 0.00003 -0.00020 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00007 -0.00004 0.00009 -0.00001 0.00000 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00007 0.00002 0.00001 -0.00008 0.00003 0.00005 -0.00009 0.00015 -0.00006 0.00004 0.00000 -0.00004 0.00004 -0.00009 0.00005 -0.00006 0.00002 0.00003 -0.00007 -0.00052 0.00029 0.00002 0.00004 0.00023 0.00000 0.00004 -0.00005 0.00007 -0.00004 -0.00004 -0.00001 0.00027 -0.00029 0.00017 -0.00012 -0.00002 0.00000 0.00004 -0.00003 -0.00005 -0.00002 0.00007 -0.00005 0.00003 0.00001 -0.00006 0.00000 0.00006 -0.00007 -0.00003 0.00010 -0.00007 0.00002 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00009 0.00009 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00038 0.00026 -0.00103 -0.00138 -0.00121 -0.00010 0.00011 0.00008 0.00007 0.00007 -0.00019 0.00000 -0.00019 -0.00025 0.00027 -0.00033 0.00020 -0.00019 0.00014 -0.00003 0.00027 0.00010 0.00027 0.00008 0.00015 -0.00005 -0.00050 0.00010 -0.00034 0.00027 0.00010 0.00003 -0.00008 -0.00014 -0.00041 -0.00001 -0.00023 0.00017 0.00013 0.00031 -0.00007 0.00012 0.00027 0.00037 -0.00030 -0.00020 0.00018 0.00028 -0.00020 -0.00010 -0.00011 0.00028 0.00025 0.00058 0.00097 0.00094 0.00023 0.00062 0.00059 0.00169 0.00188 0.00126 0.00146 0.00149 0.00169 0.00012 -0.00009 0.00018 -0.00003 -0.00001 0.00008 -0.00020 -0.00011 -0.00237 -0.00244 -0.00282 -0.00288 -0.00283 -0.00289 0.00013 0.00017 0.00004 0.00007 -0.00016 -0.00019 0.00006 0.00003 0.00029 0.00012 0.00018 0.00002 -0.00017 -0.00001 -0.00026 -0.00010 3.44257 3.49430 3.65702 2.64429 2.77292 2.64029 1.88098 2.36035 2.63953 1.88196 2.36357 2.58258 2.58478 2.70200 2.69131 2.77488 2.70229 2.76964 2.72273 2.71631 2.72054 2.89540 2.87317 2.07945 2.64026 2.06616 2.62836 2.06886 2.87131 2.08803 2.08712 2.62422 2.06708 2.72435 2.61542 2.06453 2.06716 2.70704 2.06655 2.09143 2.09153 2.07773 1.73609 2.06780 1.90999 1.91037 2.06234 2.08147 2.10236 2.09858 2.04172 2.16943 2.07204 2.05495 2.16469 2.06354 2.15915 2.05370 2.07031 2.14937 2.04786 2.08594 1.92287 1.86581 1.84865 1.95879 1.96130 1.90077 2.10765 2.09654 2.07897 2.11397 2.08326 2.08593 1.94325 1.92778 1.93292 1.89703 1.89361 1.86710 2.11971 2.04123 2.12225 2.02139 2.15303 2.10876 2.08319 2.05658 2.14341 2.08788 2.09050 2.10480 2.08575 2.10754 2.08989 2.09224 2.05707 2.13387 2.14343 1.94131 2.19827 2.13974 1.93695 2.20645 1.94444 1.94481 1.82894 1.91824 1.91270 1.91264 -1.92238 1.26155 1.60785 -2.54251 -0.51742 -3.13828 0.00433 1.07214 -1.07715 3.13904 -0.01038 -3.13303 -0.01494 3.13605 0.01185 -3.13804 0.00607 3.14098 -3.10367 0.04035 -0.00432 3.13970 3.11921 -0.02256 0.02036 -3.12140 -0.01281 3.13716 3.12649 -0.00672 -3.13871 -0.00555 0.00535 3.13850 -0.02216 3.12625 3.11959 -0.01518 -3.12795 0.02193 0.01348 -3.11983 -3.13128 0.01037 0.00245 -3.13909 -3.12987 0.00898 0.00529 -3.13903 -3.00896 -0.89957 1.16567 1.19731 -2.97648 -0.91124 -0.95200 1.15740 -3.06055 1.40450 -1.71742 -2.76856 0.39270 -0.58557 2.57569 -3.14023 0.00038 0.00972 -3.13286 -0.00180 -3.13928 3.13150 -0.00598 -3.12801 0.02342 1.02785 -2.10391 -0.99656 2.15487 0.00328 -3.14098 -3.13837 0.00056 3.13572 -0.00318 -0.00481 3.13948 -3.14029 0.00689 0.00418 -3.13183 3.13823 -0.00884 -0.00744 3.12868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.007057 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.076411e-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 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 22 22 26 26 26 23 9 14 19 26 24 36 24 25 40 25 12 13 10 11 12 15 13 16 18 20 17 24 27 19 28 22 29 25 30 31 21 32 21 23 33 34 23 35 37 38 39 1.8218 1.8492 1.9352 1.3993 1.4674 1.3972 0.9954 1.249 1.3968 0.9959 1.2508 1.3666 1.3678 1.4298 1.4242 1.4684 1.43 1.4656 1.4408 1.4374 1.4396 1.5322 1.5205 1.1004 1.3972 1.0934 1.3909 1.0948 1.5195 1.105 1.1044 1.3887 1.0939 1.4417 1.384 1.0925 1.0939 1.4325 1.0936 1.1068 1.1068 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 19 24 25 12 2 2 10 9 9 12 9 9 13 8 8 10 8 8 11 2 2 2 17 17 24 10 10 19 11 11 22 14 14 14 25 25 30 12 12 21 3 3 15 13 13 23 18 18 19 16 16 23 1 1 20 4 4 5 6 6 7 3 3 3 37 37 38 2 3 4 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 14 26 36 40 13 10 11 11 12 15 15 13 16 16 10 18 18 11 20 20 17 24 27 24 27 27 19 28 28 22 29 29 25 30 31 30 31 31 21 32 32 15 21 21 23 33 33 19 34 34 23 35 35 20 22 22 5 14 14 7 17 17 37 38 39 38 39 39 99.4688 118.4762 109.4384 109.4548 118.1628 119.2636 120.4548 120.2367 116.9871 124.2905 118.7222 117.7376 124.0276 118.2348 123.708 117.6738 118.6168 123.1533 117.3323 119.5135 110.1767 106.9327 105.903 112.2296 112.3725 108.8927 120.7594 120.1201 119.1188 121.1172 119.3639 119.5173 111.3403 110.4383 110.7649 108.6823 108.5029 106.978 121.4505 116.9515 121.598 115.8199 123.361 120.8191 119.3606 117.8314 122.8078 119.6305 119.7768 120.5925 119.5087 120.7548 119.7361 119.8805 117.8603 122.2584 122.8101 111.2316 125.9485 122.5983 110.9839 126.4152 111.4083 111.4292 104.7892 109.9063 109.591 109.5872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 14 14 9 9 9 26 26 19 19 19 36 36 40 40 13 13 12 12 2 2 11 11 2 2 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 8 8 10 10 8 8 11 11 2 2 2 24 24 24 27 27 27 2 2 17 17 27 27 10 10 28 28 11 11 29 29 14 14 30 30 31 31 12 12 32 32 3 3 15 15 13 13 33 33 16 16 35 2 2 2 2 2 3 3 3 3 3 4 4 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 9 9 14 14 14 19 19 26 26 26 24 24 25 25 12 12 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 19 19 19 19 22 22 22 22 25 25 25 25 25 25 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 10 11 17 24 27 15 21 37 38 39 5 14 7 17 10 18 11 20 12 15 12 15 13 16 13 16 8 18 8 18 19 28 19 28 8 20 8 20 22 29 22 29 21 32 21 32 23 33 23 33 25 30 31 25 30 31 25 30 31 4 5 4 5 4 5 3 21 3 21 23 35 23 35 6 7 6 7 6 7 19 34 19 34 18 34 18 34 1 22 1 22 1 20 1 -110.166 72.2666 92.1822 -145.5964 -29.5766 -179.8042 0.2417 61.4246 -61.72 179.8492 -0.5837 -179.509 -0.8452 179.6966 0.6639 -179.7774 0.3361 179.9759 -177.8357 2.3134 -0.263 179.8861 178.7017 -1.2969 1.1581 -178.8405 -0.7053 179.7399 179.1543 -0.4005 -179.8403 -0.3202 0.3112 179.8313 -1.2463 179.1215 178.7524 -0.8798 -179.2254 1.2388 0.776 -178.7599 -179.4246 0.573 0.1573 -179.8452 -179.3389 0.4989 0.3146 -179.8476 -172.3946 -51.5576 66.7737 68.5677 -170.5953 -52.2641 -54.5588 66.2782 -175.3906 80.3754 -98.5088 -158.6991 22.4167 -33.6365 147.4793 -179.9288 0.0266 0.5464 -179.4982 -0.1023 -179.8717 179.4328 -0.3365 -179.086 1.4813 59.0527 -120.38 -56.9367 123.6306 0.1803 -179.9744 -179.8171 0.0282 179.6728 -0.1712 -0.2791 179.8769 -179.9419 0.3877 0.2287 -179.4416 179.8173 -0.506 -0.411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.10223 1.24267 1.12162 0.31047 0.48008 0.33502 1.13246 0.85922 0.97470 0.83124 1.21139 1.03945 1.15986 0.36431 0.31347 0.32023 1.15971 0.83027 0.88354 0.77061 1.01335 1.02668 0.89599 0.05314 0.09481 0.28039 1.17427 0.81368 0.73353 0.66738 0.91052 0.90142 0.82191 0.07195 0.08491 0.19564 1.17431 0.81368 0.75492 0.41827 0.91851 0.90715 0.80015 -0.12665 -0.19963 0.13206 1.17431 0.81370 0.75403 0.42281 0.90800 0.91052 0.80847 -0.19631 -0.10645 0.11803 1.17434 0.81378 0.76370 0.40809 0.86844 0.91346 0.81102 0.17168 0.03353 0.20318 1.17434 0.81376 0.76392 0.40153 0.91868 0.86562 0.80717 -0.02409 0.18530 0.19980 1.17427 0.81399 0.71119 0.77039 0.92576 0.83680 0.88493 0.18744 0.08071 0.18323 1.17424 0.81394 0.74274 0.57256 0.91511 0.91102 0.83657 0.16527 0.13691 0.23365 1.17434 0.81387 0.75440 0.55593 0.93174 0.91018 0.78917 0.04283 0.10714 0.22266 1.17421 0.81410 0.72233 0.65675 0.88892 0.93273 0.87739 0.07736 0.20742 0.12930 1.17439 0.81394 0.75496 0.55497 0.93238 0.90052 0.78210 0.04759 0.12961 0.20563 1.17443 0.81386 0.77727 0.32405 0.77616 0.94527 0.82724 -0.01116 -0.09653 0.14811 1.17433 0.81395 0.75022 0.53819 0.90703 0.91805 0.80897 0.14285 0.03374 0.20267 1.17431 0.81403 0.74921 0.54771 0.92088 0.91927 0.80878 0.02957 0.15459 0.22855 1.17436 0.81399 0.75260 0.53771 0.92154 0.91441 0.79032 0.01297 0.15046 0.18006 1.17438 0.81393 0.75313 0.64151 0.79938 0.95104 0.84770 -0.04281 0.02355 0.20666 1.17458 0.81387 0.80861 0.18805 0.80287 0.88103 0.78302 0.05648 0.11151 0.16125 1.17460 0.81396 0.81145 0.19977 0.79429 0.77619 0.89177 0.07051 0.15355 0.12818 1.17432 0.81427 0.75171 0.68403 0.93841 0.74938 0.96464 0.20541 0.07782 0.18033 0.49079 0.15377 0.50786 0.20949 0.50424 0.20375 0.49754 0.21083 0.49338 0.21395 0.51125 0.21939 0.50810 0.20360 0.51742 0.22771 0.51321 0.23168 0.46771 0.14573 0.51680 0.25649 0.51703 0.25730 0.51284 0.23737 0.47025 0.14977 3.0648 2.7186 -0.5595 4.1348 -165.0810 -137.4847 -166.1935 18.8740 -11.9311 -5.2455 -8.8280 18.7684 -9.9404 18.8740 -11.9311 -5.2455 181.7811 155.5718 -22.9884 65.5008 52.7807 -41.7357 49.7656 13.1160 5.0698 36.0659 -8013.6108 -5408.8807 -1032.3242 -290.0379 -177.6046 295.2719 -142.0294 -101.8916 49.6521 -2113.1405 -1368.6913 -1246.1355 125.1941 -141.5618 -162.6334 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 0 0 0 0 0 377.71429999999975 AuxInfo=1/0/N:26,22,21,16,18,20,15,17,23,19,11,10,12,13,14,25,9,24,1,8,6,7,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,22.1,24.1/rA:40ClSOOO1OO1N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s8s10;s8s11;s2;s10;s11;s14;s12;s3s15;s13;s18s19;s16;s1s20s22;s4s5s14;s6s7s17;s3;s14;s15;s16;s17;s17;s18;s20;s21;s22;s4;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.244700 0.000000 10.525161 5.267338 0.000000 6.960202 3.320537 8.420431 0.000000 9.064467 3.597416 7.880595 2.324555 0.000000 9.998067 5.250669 6.795843 5.506467 4.303104 0.000000 8.328045 4.760067 7.912406 3.822471 3.418319 2.323328 0.000000 5.177760 4.727726 5.615210 6.778790 7.839148 7.553211 7.073189 0.000000 6.085396 1.849214 4.897568 4.385741 5.142430 5.786066 5.266044 2.878989 0.000000 6.881140 2.837067 3.699834 5.713030 6.143409 6.024564 5.988981 2.500255 1.429820 0.000000 4.662216 2.849191 6.156510 4.368495 5.699468 6.510514 5.542514 2.492338 1.424238 2.474630 0.000000 6.423197 4.187390 4.249400 6.761803 7.435931 6.955970 6.854548 1.366629 2.471062 1.468414 2.814467 0.000000 4.125289 4.197921 6.406248 5.730506 7.088002 7.346785 6.476003 1.367815 2.473795 2.827198 1.465649 2.345875 0.000000 7.301412 1.935186 6.232119 2.408919 2.470216 3.755184 2.850888 5.424519 2.888245 3.880459 3.474518 5.057458 4.764070 0.000000 8.307243 3.169458 2.369199 6.325765 6.245420 5.841660 6.309910 3.769330 2.528468 1.430002 3.812570 2.493862 4.253104 4.261817 0.000000 4.095448 3.193106 7.424580 3.516562 5.321391 6.840054 5.431161 3.769905 2.530039 3.821919 1.440829 4.250986 2.494432 3.484997 5.055731 0.000000 8.456837 2.852688 5.667444 3.733846 2.900138 2.404133 2.475800 5.937384 3.640900 4.152640 4.490871 5.330095 5.575925 1.532161 4.132316 4.813465 0.000000 7.571706 5.334748 3.747184 8.090966 8.549622 7.593089 7.841374 2.399669 3.781898 2.498826 4.251836 1.437386 3.650459 6.214699 2.844080 5.687739 6.227700 0.000000 9.172899 4.563663 1.399298 7.702689 7.525282 6.587991 7.351861 4.216670 3.791651 2.457761 4.930280 2.851562 5.047784 5.567462 1.397160 6.270959 5.232786 2.446741 0.000000 2.783287 5.358460 7.814878 6.261519 7.929009 8.314295 7.156215 2.398253 3.790686 4.266753 2.509867 3.649414 1.439605 5.726626 5.691818 2.856588 6.657672 4.796843 6.440838 0.000000 8.849812 5.497447 2.501046 8.504123 8.601858 7.443880 8.070421 3.681987 4.294955 2.867145 5.115924 2.465251 4.809813 6.437676 2.468695 6.545658 6.201541 1.388681 1.441687 6.066580 0.000000 2.794636 4.581255 8.620932 4.329481 6.384788 7.843815 6.213760 4.221359 3.789892 4.939225 2.466117 5.047564 2.854805 4.692670 6.268786 1.390853 6.004272 6.441436 7.391295 2.466586 7.472002 0.000000 1.821767 5.485467 8.770869 5.666993 7.610849 8.511297 7.022048 3.661239 4.263802 5.096381 2.841076 4.782640 2.437593 5.674312 6.515038 2.439110 6.813488 6.044809 7.442377 1.384040 7.244414 1.432500 0.000000 7.833505 2.787636 7.491091 1.397208 1.249042 4.349439 3.097649 6.735185 4.124997 5.255357 4.523164 6.459078 5.905861 1.520521 5.596166 4.092514 2.534211 7.663207 6.932354 6.695140 7.876086 5.153698 6.363457 0.000000 8.804772 4.239748 6.832127 4.162066 3.300366 1.396785 1.250765 6.779089 4.830427 5.349565 5.413138 6.329243 6.368568 2.520058 5.428400 5.572008 1.519467 7.193248 6.405217 7.267133 7.239013 6.557873 7.327079 3.099319 0.000000 11.564778 6.721798 1.467389 9.866944 9.300481 7.867583 9.149565 6.476465 6.220948 4.920075 7.393651 5.153823 7.447696 7.645079 3.717563 8.723606 6.998312 4.281103 2.463591 8.801017 2.893016 9.854782 9.867787 8.929843 8.054922 0.000000 6.354411 2.474424 6.645106 2.489993 3.270193 4.074713 2.750408 4.874302 2.746939 3.830299 2.911968 4.756385 4.085942 1.100387 4.527272 2.820240 2.200412 5.999694 5.792215 4.890839 6.441199 3.877552 4.784234 2.146243 2.763693 8.008921 0.000000 8.845935 2.725107 2.556881 5.905516 5.518828 5.434348 6.005376 4.679883 2.794170 2.193071 4.207053 3.492002 4.943392 3.849359 1.093370 5.249205 3.632083 3.937147 2.152732 6.371238 3.453660 6.566944 7.026898 5.035254 5.040888 4.021766 4.369899 0.000000 4.947010 2.739600 7.575974 2.537633 4.416820 6.542488 5.067037 4.674570 2.783960 4.203217 2.195803 4.932119 3.489373 2.944146 5.236372 1.094796 4.422680 6.356003 6.558192 3.951249 7.047592 2.152552 3.432891 3.224928 5.218238 8.953662 2.501447 5.200112 0.000000 8.393877 2.952562 4.755981 4.567052 3.957084 2.650747 3.165024 5.263168 3.267135 3.426344 4.247333 4.524161 5.133921 2.179637 3.300917 4.888457 1.104958 5.279290 4.275549 6.321093 5.191556 6.088630 6.698047 3.484958 2.145999 6.037969 2.592417 2.964316 4.717729 0.000000 9.392177 3.098485 5.610298 4.101578 2.665810 2.631531 3.178447 6.729928 4.254229 4.681171 5.266274 5.983714 6.421704 2.183360 4.372031 5.576845 1.104404 6.788940 5.425339 7.568144 6.570818 6.834953 7.719047 2.741005 2.143266 6.942475 3.111936 3.629223 5.057722 1.775758 0.000000 7.524767 6.297901 4.663899 8.897963 9.499403 8.420075 8.594153 2.578648 4.633941 3.475192 4.846293 2.165138 3.943374 7.110917 3.937530 6.238211 7.161531 1.093850 3.453541 4.834652 2.171804 6.797916 6.177034 8.560133 8.026798 4.961990 6.781576 5.030745 7.023888 6.213292 7.788189 0.000000 2.958449 6.322277 8.202332 7.334750 8.962566 9.046218 7.986931 2.589713 4.647514 4.868470 3.487504 3.953346 2.175919 6.701974 6.250140 3.948871 7.522504 4.848154 6.804787 1.092512 6.204388 3.470732 2.178923 7.734779 8.083629 9.046816 5.855777 7.044503 5.043566 7.087813 8.451346 4.637304 0.000000 9.723990 6.556756 2.777198 9.580163 9.597475 8.186005 8.979068 4.551543 5.388762 3.961023 6.178681 3.453443 5.769243 7.471730 3.457308 7.614226 7.131637 2.152643 2.209141 6.949300 1.093900 8.497126 8.184773 8.914550 8.111275 2.572873 7.486968 4.352243 8.137632 6.088392 7.455007 2.505129 6.967465 0.000000 2.902554 5.181971 9.574663 4.235485 6.470838 8.316093 6.480028 5.313988 4.689660 5.928461 3.461864 6.124692 3.948033 5.135305 7.208452 2.164713 6.528341 7.527068 8.386174 3.443548 8.532421 1.093583 2.191352 5.294205 6.973375 10.847573 4.352792 7.408577 2.489504 6.768519 7.317550 7.891007 4.361742 9.568068 0.000000 7.588740 4.132685 9.243284 0.995367 2.407848 6.063969 4.359113 7.743946 5.328750 6.656005 5.305468 7.732081 6.666037 3.277907 7.209461 4.359062 4.467965 9.059790 8.591517 7.127170 9.442791 5.042501 6.426627 1.966876 4.777057 10.699520 3.451672 6.714167 3.340742 5.389439 4.681093 9.876242 8.204125 10.516475 4.771868 0.000000 11.589022 7.132344 2.136286 10.370563 9.974085 8.807438 9.936643 6.472379 6.496367 5.156515 7.583413 5.208978 7.517642 8.245809 4.091584 8.940402 7.760498 4.209888 2.793993 8.821666 2.883272 10.012554 9.938664 9.532351 8.887810 1.106754 8.560072 4.520150 9.235947 6.807491 7.745251 4.761477 8.992834 2.374250 11.025280 11.212751 0.000000 11.584926 7.155481 2.136584 10.167981 9.629084 7.722277 9.078671 6.468209 6.501420 5.160137 7.588708 5.209256 7.515672 7.864054 4.095185 8.951380 7.115319 4.209239 2.796392 8.816653 2.884393 10.019843 9.937855 9.222737 8.010375 1.106804 8.129650 4.527304 9.255115 6.085509 7.164990 4.759189 8.982848 2.374504 11.036265 11.035419 1.812202 0.000000 12.501725 7.197430 2.045916 10.304772 9.512050 8.082095 9.541301 7.475787 6.942391 5.731915 8.197181 6.130621 8.376474 8.089454 4.414541 9.470179 7.337935 5.346404 3.330383 9.759183 3.963849 10.662770 10.771467 9.279555 8.383098 1.099486 8.570301 4.476042 9.600342 6.449007 7.124725 6.057498 10.059466 3.667065 11.620434 11.083046 1.802723 1.802722 0.000000 10.344768 6.113428 7.703312 5.980694 4.844174 0.995897 2.405107 8.212473 6.591542 6.868887 7.188806 7.710747 7.968433 4.480989 6.763236 7.428706 3.274695 8.345602 7.476792 8.828721 8.252975 8.322471 8.966245 4.930317 1.967088 8.718211 4.665367 6.405797 7.145513 3.565457 3.547987 9.111119 9.530957 8.967058 8.730584 6.468731 9.671990 8.497881 8.933625 0.000000 0.1632042 0.1369938 0.0856840 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= 282 282 282 282 282 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 18528 NPrTT= 94114 LenC2= 15093 LenP2D= 45941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.73D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 281 281 282 282 283 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1981.25971337497 -1981.23460260586 0.025110769105 -1981.57057003373 -0.335967427872 -1981.37313899476 0.197431038974 -1981.69974896163 -0.326609966865 -1981.72059824940 -0.020849287769 -1981.72522071504 -0.004622465644 -1981.72576554265 -0.000544827609 -1981.72579843290 -0.000032890251 -1981.72580431848 -0.000005885582 -1981.72566868633 0.000135632146 -1981.72567743730 -0.000008750962 -1981.72567348598 0.000003951320 -1981.72567810487 -0.000004618894 -1981.72567828797 -0.000000183096 -1981.72567829094 -0.000000002974 -1981.72567829147 -0.000000000526 -1981.72567829167 -0.000000000206 -1981.72567829170 -0.000000000029 -1981.72567829 19 1.975673198511e+03 -9.792525557351e+03 3.271230962221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 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. 1.20578839e+00 1.06956633e+00 -2.20107588e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044281483 -0.011344399 -0.009360906 0.010880634 0.001424560 0.043878323 0.010367678 -0.001291747 0.003694836 -0.028563115 -0.008613660 -0.001476226 0.059086526 -0.028481908 0.024020642 0.028829661 0.008113850 -0.001289395 -0.052150676 -0.034480961 -0.032625029 -0.008666243 0.007455966 -0.005201370 -0.006115357 0.004841683 -0.004669694 0.007167308 0.011722791 -0.001890241 -0.012276266 -0.006857164 -0.001529176 -0.001372207 0.014346432 -0.005623389 -0.011297978 0.001737306 -0.005034946 0.002173230 -0.009001566 -0.024476994 -0.011264206 -0.011673291 0.001220883 0.023255370 0.001830883 0.008222064 0.010523299 0.007934810 0.007685014 -0.025421563 -0.013350257 -0.002677536 -0.002800460 0.003022560 -0.002299854 0.016502828 0.019926416 -0.002151901 0.022458208 0.003897851 0.005558977 -0.017134215 -0.001949249 -0.004745001 0.023567060 -0.009723181 0.010508540 -0.039357899 0.013595037 -0.025711110 0.037840368 0.023571815 0.023723024 0.011301354 -0.007086941 0.006045561 0.007660862 -0.000669102 0.013385303 0.000827381 0.000148901 0.000468755 -0.001915026 0.002452625 -0.001832411 -0.003222712 -0.008027596 -0.002192391 -0.007106366 -0.000106360 -0.006474042 -0.000519335 -0.001223522 0.000231925 0.000719013 0.000241272 0.000151029 0.000426071 0.003991415 -0.001355010 -0.000192879 -0.001542022 0.000702903 0.004215126 0.003466103 -0.000713903 -0.002141245 0.008511240 0.001704395 0.000616855 0.005303344 -0.007306608 0.001776118 0.007748409 -0.002351880 -0.004395717 0.000137658 0.001786836 0.059086526 0.015237191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1981.75624524409 -1981.75626926550 -0.000024021412 -1981.75626896834 0.000000297161 -1981.75626935976 -0.000000391418 -1981.75626941892 -0.000000059158 -1981.75626944300 -0.000000024085 -1981.75626944434 -0.000000001341 -1981.75626944459 -0.000000000244 -1981.75626944450 0.000000000082 -1981.75626944 9 1.974187881633e+03 -9.698772389231e+03 3.225206087633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707729 -88.110322 -18.826784 -18.822759 -18.809970 -18.784177 -18.780766 -14.011082 -10.056673 -10.052749 -9.986311 -9.977031 -9.972714 -9.965625 -9.964753 -9.961660 -9.959167 -9.946606 -9.944737 -9.938257 -9.932732 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0.126602 0.131619 0.141331 0.146311 0.151399 0.155215 0.155747 0.157315 0.160682 0.168237 0.173823 0.181747 0.183974 0.185902 0.196622 0.208701 0.214592 0.217434 0.224571 0.233033 0.237252 0.240475 0.252033 0.258121 0.263266 0.271683 0.274553 0.276485 0.288327 0.289874 0.294630 0.303925 0.307998 0.315011 0.320731 0.322905 0.333459 0.336265 0.343156 0.344103 0.349517 0.350611 0.358541 0.363470 0.366498 0.372013 0.375665 0.378800 0.380598 0.387925 0.395125 0.396287 0.404369 0.408967 0.411748 0.418612 0.427124 0.430791 0.437936 0.446043 0.452144 0.462664 0.468650 0.473644 0.476666 0.487360 0.491057 0.493606 0.499499 0.508473 0.520908 0.537528 0.554000 0.558588 0.574104 0.588770 0.592555 0.599502 0.600450 0.609134 0.618859 0.633189 0.634902 0.645214 0.648491 0.663742 0.674232 0.676227 0.680620 0.690393 0.706242 0.713281 0.721057 0.731313 0.736269 0.750052 0.768280 0.774750 0.777749 0.782374 0.803450 0.816385 0.820294 0.835906 0.847374 0.852473 0.861955 0.869582 0.883301 0.897766 0.909476 0.933092 0.942859 0.958050 0.959670 0.977964 0.984978 0.995636 1.003166 1.006491 1.032311 1.041488 1.047537 1.060892 1.079818 1.094401 1.104080 1.117241 1.127587 1.138803 1.153829 1.168986 1.193601 1.217808 1.257184 1.260645 1.292226 1.350974 1.362532 1.386142 1.448770 1.468328 1.497823 1.561242 1.588848 1.683101 1.715254 1.779863 5.141324 5.214559 5.268620 5.870601 5.904740 5.907220 7.548936 8.809740 22.249341 22.343624 22.410609 22.419107 22.487261 22.498405 22.545413 22.555190 22.563111 22.591810 22.621917 22.643351 22.667841 22.694430 22.715369 22.751533 22.763878 22.796527 31.564132 41.437573 41.444355 41.509589 41.535660 41.543309 191.814717 217.712022 137.016883 121.095938 29.116005 29.115998 29.116357 29.116888 29.117109 22.045095 15.957301 15.957928 15.956316 15.956184 15.956752 15.958236 15.954080 15.953310 15.953234 15.953125 15.952971 15.954885 15.954177 15.954362 15.953728 15.953495 15.952978 15.952612 21.398124 18.393347 20.479092 20.497467 20.497707 17.453149 17.460612 17.473638 2.505748 2.520103 2.540897 2.847588 2.856789 1.792404 1.928644 1.679414 1.815852 1.833553 1.891476 1.666682 1.783325 1.910088 1.731266 1.917411 1.790204 1.659575 1.898131 1.787106 1.552618 1.661824 1.839719 1.578858 1.432110 1.243938 1.465716 1.713099 1.546490 1.412496 2.055153 1.682656 1.169029 2.229162 1.606152 1.623319 1.610938 1.366126 1.306868 1.137004 1.611190 1.456665 1.556855 1.810572 1.961571 1.124867 1.899295 1.843820 1.632572 1.715380 1.735897 1.438436 1.594606 1.713307 2.064523 2.392023 2.090828 1.959897 2.395818 1.452251 2.369930 2.415540 1.649121 1.496824 1.978088 1.922873 1.642576 1.611540 2.272180 2.137055 1.755835 1.494274 1.671781 2.698896 1.960918 1.858259 2.165065 1.662267 1.942489 1.865982 1.786657 1.198614 1.556200 1.381718 1.365064 1.791661 1.489716 1.574884 1.994271 1.547197 1.605402 1.917463 1.615066 1.754456 1.206455 1.503239 1.558226 1.474695 1.581681 1.681487 1.594695 1.702915 1.944538 1.565375 1.499825 1.214421 1.719942 1.559711 1.680119 1.386244 1.541336 1.391285 1.574199 1.555625 1.436403 1.520768 2.145022 1.606795 1.682668 1.858555 1.616023 1.627479 1.434239 1.584403 2.008681 1.682239 1.778654 1.738380 1.836666 2.166877 1.825511 2.032900 1.957223 1.852818 2.002466 1.790931 1.802878 1.996218 1.904006 1.815235 1.999193 1.885939 2.031068 1.805298 2.166957 1.957119 2.032247 2.200735 1.962262 2.205587 2.973126 2.505387 2.275708 2.876338 2.900266 1.903985 1.935244 2.285280 2.351723 2.293550 1.824078 1.867265 2.076598 2.874787 2.765641 2.800470 2.540943 2.588277 2.659096 2.646158 2.729445 2.957090 2.772260 2.607342 2.832760 2.429028 2.348521 2.854704 2.477275 2.466262 2.443631 2.529961 2.497226 2.405937 2.860919 2.642729 2.774135 2.704470 2.713800 2.607802 2.747407 2.493182 2.677485 2.840568 2.610833 2.691601 2.906217 2.665288 2.805757 2.814047 2.686009 2.902213 2.866478 2.931808 2.949042 2.881310 2.511258 2.926372 2.503148 2.828959 2.735588 3.016400 2.959787 2.886446 2.901881 3.072136 3.313870 2.949408 3.024128 2.958317 3.015860 2.819473 2.873098 2.814480 3.286936 2.885292 2.877762 3.012325 2.977937 3.023726 4.169311 4.867246 4.842381 5.161689 5.254820 5.377376 13.882288 13.835863 13.854679 16.518747 16.516365 16.577569 29.823567 34.862971 57.410044 57.407429 57.401814 57.404125 57.410062 57.390672 57.399758 57.398774 57.402005 57.415442 57.406272 57.380863 57.404329 57.399689 57.403133 57.393262 57.383920 57.387818 80.066693 105.854005 105.854557 105.842228 105.841056 105.841305 495.399541 561.928447 1.974187881633D+03 PT8431S Sat Dec 2 08:44:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.000159 0.290231 -0.251314 -0.419189 -0.184055 -0.411473 -0.206340 -0.008476 -0.375221 0.407215 0.392877 -0.161214 -0.106023 -0.568703 -0.502015 -0.302251 -0.480508 -0.296103 0.321291 -0.289996 -0.346896 -0.248431 -0.168470 0.218738 0.185724 -0.540314 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277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97466 1.01026 1.08912 0.92702 1.78447 1.80189 1.80111 0.22878 0.22738 0.22784 0.69017 0.91246 0.89815 0.61487 0.94193 0.94771 0.74108 1.22728 0.97896 1.00606 1.08085 0.88288 1.80489 1.79415 1.79518 0.20975 0.21169 0.21197 0.78430 0.64309 0.65073 0.71724 0.45472 0.56722 1.13233 0.85936 0.94563 0.90166 1.06888 1.08432 1.27593 0.27716 0.25962 0.45424 1.13236 0.85937 0.95384 0.89072 1.13033 1.08997 1.22577 0.36238 0.30370 0.46320 1.13255 0.85912 0.97927 0.85315 1.12113 1.19505 1.05479 0.28820 0.36939 0.36642 1.13237 0.85936 0.95524 0.88981 1.13239 1.21434 1.09772 0.36509 0.44420 0.31708 1.13255 0.85915 0.97773 0.85703 1.13540 1.04563 1.19169 0.35624 0.28060 0.39782 1.15977 0.83022 0.88633 0.78331 0.99736 1.01064 0.91009 0.07105 0.08956 0.28138 1.17441 0.81372 0.73087 0.70630 0.88376 0.87719 0.80043 0.10057 0.09240 0.20782 1.17436 0.81374 0.75333 0.44789 0.90734 0.89602 0.80107 -0.12642 -0.20277 0.11415 1.17434 0.81377 0.75294 0.43541 0.89305 0.90321 0.81295 -0.19879 -0.09236 0.08313 1.17436 0.81379 0.76463 0.40772 0.85893 0.91243 0.81159 0.16419 0.02074 0.20004 1.17437 0.81377 0.76428 0.40873 0.90908 0.85935 0.81212 -0.01842 0.17409 0.19169 1.17438 0.81400 0.71447 0.77135 0.93887 0.81243 0.84649 0.18963 0.09621 0.15942 1.17427 0.81398 0.74265 0.58659 0.90891 0.90405 0.83528 0.16204 0.14642 0.23619 1.17436 0.81393 0.75314 0.57072 0.91196 0.90192 0.80442 0.07463 0.11747 0.22388 1.17422 0.81413 0.72623 0.64528 0.90201 0.92074 0.87412 0.09544 0.18783 0.11586 1.17440 0.81396 0.75474 0.56210 0.91712 0.90053 0.79025 0.05970 0.12183 0.20738 1.17447 0.81391 0.77555 0.33833 0.76858 0.93379 0.82378 0.00276 -0.09796 0.14249 1.17436 0.81396 0.75245 0.54790 0.89951 0.90967 0.81433 0.13477 0.02907 0.20620 1.17434 0.81406 0.74897 0.56216 0.90488 0.91760 0.80621 0.04889 0.15319 0.22093 1.17439 0.81403 0.75348 0.54911 0.90394 0.91501 0.79326 0.03081 0.15371 0.16390 1.17451 0.81394 0.74899 0.68125 0.76141 0.93209 0.83854 -0.01617 0.00674 0.18234 1.17467 0.81392 0.80955 0.21825 0.79898 0.86534 0.75797 0.04587 0.10945 0.16877 1.17470 0.81398 0.81216 0.23161 0.76663 0.81210 0.83663 0.08583 0.13192 0.13329 1.17435 0.81431 0.74877 0.68977 0.94294 0.73582 0.95633 0.21048 0.07763 0.18616 0.50388 0.15205 0.50652 0.21157 0.50764 0.20139 0.50314 0.21192 0.49998 0.21023 0.51137 0.21913 0.50745 0.20096 0.51462 0.23423 0.51107 0.22943 0.47061 0.14129 0.51166 0.26343 0.51171 0.26411 0.51226 0.23601 0.47165 0.14610 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 36 37 38 39 40 Cl S O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.045663 0.237956 -0.259131 -0.411642 -0.219085 -0.407609 -0.233814 -0.019717 -0.387472 0.421293 0.422345 -0.128408 -0.089062 -0.517263 -0.510374 -0.346427 -0.455868 -0.301999 0.324291 -0.282225 -0.351226 -0.251646 -0.123649 0.237214 0.201157 -0.536552 0.344063 0.281908 0.290967 0.284942 0.289791 0.269501 0.291588 0.251145 0.259505 0.388107 0.224912 0.224180 0.251726 0.382241 0.00000 1.21867178e+00 1.25270178e+00 -2.12777920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0976 3.1841 -0.5408 4.4750 -170.6803 -137.6565 -163.5267 18.0699 -11.7664 -5.6072 -13.3925 19.6314 -6.2389 18.0699 -11.7664 -5.6072 171.1111 192.6612 -29.0163 76.8322 69.5062 -29.2455 50.3610 -2.2887 17.1714 39.6420 -7963.6425 -5885.0021 -1126.1887 -246.8429 -298.1474 349.3344 -281.4838 -277.3660 17.2086 -2177.5943 -1395.2447 -1307.3166 109.9716 -192.7417 -205.5537 0 -1981.7562694 8.492E-9 1.874E-5 -9.9569886,14.5954364,-4.6384478,13.4345378,-8.7480382,-4.1688413 C01 [X(C18H14Cl1N1O5S1)] 1.2186718 1.2527018 -0.2127779 @ 0.000018125 0.000001971 0.000004644 -0.000009467 -0.000004837 -0.000006244 -0.000000920 0.000010672 -0.000014127 0.000049511 0.000015476 -0.000007348 0.000007271 -0.000006912 0.000001560 -0.000016782 0.000011340 -0.000012524 0.000033491 0.000008850 0.000012941 -0.000000180 -0.000016655 0.000006937 -0.000029083 -0.000022762 -0.000000833 0.000026426 -0.000021504 -0.000005800 0.000048298 0.000009720 0.000035937 0.000000696 -0.000018212 0.000051059 0.000030774 -0.000009693 -0.000016923 -0.000025144 -0.000018819 0.000007636 0.000002984 -0.000002368 -0.000002631 -0.000006323 0.000009636 -0.000017515 -0.000022272 0.000025892 -0.000067917 -0.000008722 0.000005266 -0.000019312 -0.000031098 0.000011030 -0.000001354 -0.000062631 -0.000004476 -0.000007665 0.000020330 0.000007586 0.000000685 -0.000028536 -0.000040023 0.000004661 0.000018782 0.000016551 0.000013455 -0.000020523 0.000046856 0.000013857 -0.000038492 -0.000011817 0.000002946 -0.000017057 0.000006186 -0.000008356 0.000002492 -0.000012411 -0.000026773 -0.000001167 0.000009953 -0.000002488 0.000005553 0.000010062 0.000008290 0.000031534 0.000000863 0.000010622 0.000010615 -0.000019631 0.000022548 -0.000000097 0.000003406 0.000002345 -0.000002142 -0.000011728 0.000010542 -0.000008525 -0.000000528 0.000002774 0.000012216 0.000004230 0.000006979 0.000005574 0.000000851 -0.000004668 0.000004343 -0.000007293 -0.000004916 -0.000002667 -0.000001300 0.000008984 -0.000001128 0.000007044 -0.000004680 0.000003940 0.000007530 0.000002672 377.71429999999975 AuxInfo=1/0/N:26,22,21,16,18,20,15,17,23,19,11,10,12,13,14,25,9,24,1,8,6,7,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,22.1,24.1/rA:40ClSOOO1OO1N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s8s10;s8s11;s2;s10;s11;s14;s12;s3s15;s13;s18s19;s16;s1s20s22;s4s5s14;s6s7s17;s3;s14;s15;s16;s17;s17;s18;s20;s21;s22;s4;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000224508 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H14ClNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.71429999999975 0 1 AuxInfo=1/0/N:26,22,21,16,18,20,15,17,23,19,11,10,12,13,14,25,9,24,1,8,6,7,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,22.1,24.1/rA:40ClSOOO1OO1N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s8s10;s8s11;s2;s10;s11;s14;s12;s3s15;s13;s18s19;s16;s1s20s22;s4s5s14;s6s7s17;s3;s14;s15;s16;s17;s17;s18;s20;s21;s22;s4;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28166.inp" -scrdir="/scratch/" chk=000224508-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 000224508 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 35 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000205 0.000055 0.091502 0.027362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.642920e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2517.6221196040 304 704 304 101 101 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 40 40 40 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 0 0 0 0 0 377.71429999999975 AuxInfo=1/0/N:26,22,21,16,18,20,15,17,23,19,11,10,12,13,14,25,9,24,1,8,6,7,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,22.1,24.1/rA:40ClSOOO1OO1N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s8s10;s8s11;s2;s10;s11;s14;s12;s3s15;s13;s18s19;s16;s1s20s22;s4s5s14;s6s7s17;s3;s14;s15;s16;s17;s17;s18;s20;s21;s22;s4;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.244700 0.000000 10.525162 5.267339 0.000000 6.960202 3.320537 8.420432 0.000000 9.064467 3.597416 7.880596 2.324556 0.000000 9.998066 5.250669 6.795843 5.506467 4.303103 0.000000 8.328045 4.760067 7.912406 3.822471 3.418318 2.323328 0.000000 5.177760 4.727726 5.615210 6.778790 7.839149 7.553212 7.073190 0.000000 6.085395 1.849214 4.897569 4.385740 5.142431 5.786066 5.266045 2.878989 0.000000 6.881140 2.837067 3.699835 5.713030 6.143409 6.024565 5.988981 2.500255 1.429821 0.000000 4.662216 2.849191 6.156511 4.368494 5.699468 6.510515 5.542515 2.492339 1.424237 2.474630 0.000000 6.423197 4.187390 4.249400 6.761802 7.435931 6.955970 6.854548 1.366630 2.471062 1.468413 2.814467 0.000000 4.125289 4.197920 6.406249 5.730505 7.088002 7.346785 6.476003 1.367815 2.473794 2.827197 1.465649 2.345875 0.000000 7.301411 1.935185 6.232119 2.408919 2.470216 3.755184 2.850888 5.424519 2.888244 3.880460 3.474518 5.057457 4.764069 0.000000 8.307244 3.169458 2.369199 6.325765 6.245420 5.841661 6.309911 3.769331 2.528470 1.430003 3.812570 2.493863 4.253104 4.261817 0.000000 4.095448 3.193106 7.424581 3.516562 5.321391 6.840054 5.431162 3.769905 2.530039 3.821920 1.440829 4.250986 2.494432 3.484996 5.055732 0.000000 8.456836 2.852688 5.667445 3.733846 2.900137 2.404133 2.475800 5.937385 3.640900 4.152640 4.490871 5.330095 5.575924 1.532161 4.132317 4.813465 0.000000 7.571706 5.334749 3.747184 8.090966 8.549622 7.593089 7.841375 2.399669 3.781899 2.498826 4.251836 1.437386 3.650459 6.214699 2.844080 5.687739 6.227700 0.000000 9.172899 4.563663 1.399299 7.702688 7.525282 6.587991 7.351861 4.216670 3.791651 2.457761 4.930281 2.851561 5.047784 5.567462 1.397160 6.270959 5.232786 2.446741 0.000000 2.783287 5.358460 7.814878 6.261518 7.929009 8.314295 7.156216 2.398253 3.790686 4.266753 2.509867 3.649414 1.439605 5.726625 5.691819 2.856587 6.657672 4.796843 6.440838 0.000000 8.849813 5.497447 2.501046 8.504122 8.601858 7.443880 8.070422 3.681987 4.294955 2.867145 5.115925 2.465251 4.809812 6.437676 2.468695 6.545658 6.201542 1.388682 1.441688 6.066580 0.000000 2.794636 4.581255 8.620933 4.329481 6.384789 7.843815 6.213761 4.221360 3.789892 4.939225 2.466117 5.047564 2.854806 4.692670 6.268788 1.390853 6.004273 6.441437 7.391296 2.466586 7.472003 0.000000 1.821767 5.485466 8.770869 5.666993 7.610849 8.511296 7.022048 3.661238 4.263801 5.096381 2.841075 4.782640 2.437593 5.674311 6.515038 2.439109 6.813487 6.044809 7.442376 1.384040 7.244414 1.432500 0.000000 7.833504 2.787636 7.491092 1.397208 1.249043 4.349439 3.097649 6.735185 4.124997 5.255357 4.523164 6.459077 5.905860 1.520521 5.596166 4.092514 2.534211 7.663207 6.932354 6.695140 7.876086 5.153698 6.363456 0.000000 8.804772 4.239748 6.832127 4.162066 3.300366 1.396785 1.250765 6.779089 4.830426 5.349565 5.413138 6.329243 6.368567 2.520058 5.428401 5.572009 1.519467 7.193249 6.405217 7.267133 7.239013 6.557873 7.327079 3.099319 0.000000 11.564778 6.721798 1.467388 9.866943 9.300481 7.867584 9.149566 6.476465 6.220949 4.920075 7.393651 5.153823 7.447696 7.645079 3.717563 8.723606 6.998313 4.281103 2.463591 8.801017 2.893016 9.854782 9.867786 8.929843 8.054922 0.000000 6.354411 2.474424 6.645107 2.489993 3.270194 4.074712 2.750408 4.874302 2.746939 3.830300 2.911968 4.756384 4.085942 1.100387 4.527273 2.820240 2.200412 5.999695 5.792215 4.890839 6.441199 3.877553 4.784233 2.146243 2.763693 8.008921 0.000000 8.845935 2.725108 2.556882 5.905517 5.518829 5.434349 6.005376 4.679883 2.794171 2.193071 4.207053 3.492001 4.943391 3.849359 1.093370 5.249206 3.632084 3.937147 2.152731 6.371238 3.453660 6.566945 7.026898 5.035254 5.040889 4.021766 4.369900 0.000000 4.947010 2.739600 7.575975 2.537633 4.416821 6.542488 5.067037 4.674570 2.783960 4.203218 2.195803 4.932120 3.489373 2.944146 5.236372 1.094797 4.422680 6.356003 6.558192 3.951249 7.047592 2.152552 3.432891 3.224927 5.218238 8.953662 2.501447 5.200113 0.000000 8.393876 2.952561 4.755982 4.567051 3.957084 2.650747 3.165024 5.263169 3.267134 3.426344 4.247333 4.524160 5.133920 2.179637 3.300917 4.888457 1.104958 5.279291 4.275549 6.321093 5.191556 6.088630 6.698046 3.484958 2.145999 6.037969 2.592417 2.964316 4.717729 0.000000 9.392176 3.098485 5.610298 4.101579 2.665810 2.631531 3.178447 6.729928 4.254229 4.681171 5.266274 5.983714 6.421703 2.183360 4.372030 5.576846 1.104404 6.788941 5.425338 7.568145 6.570818 6.834954 7.719047 2.741006 2.143266 6.942475 3.111936 3.629223 5.057723 1.775758 0.000000 7.524767 6.297901 4.663899 8.897963 9.499403 8.420075 8.594153 2.578647 4.633941 3.475191 4.846292 2.165137 3.943374 7.110917 3.937530 6.238210 7.161531 1.093849 3.453541 4.834652 2.171804 6.797916 6.177033 8.560132 8.026798 4.961989 6.781576 5.030745 7.023888 6.213292 7.788188 0.000000 2.958449 6.322277 8.202333 7.334750 8.962566 9.046218 7.986932 2.589714 4.647514 4.868470 3.487504 3.953347 2.175920 6.701974 6.250141 3.948871 7.522504 4.848154 6.804788 1.092512 6.204389 3.470732 2.178923 7.734779 8.083629 9.046816 5.855777 7.044504 5.043567 7.087813 8.451346 4.637304 0.000000 9.723989 6.556756 2.777198 9.580163 9.597475 8.186005 8.979068 4.551543 5.388762 3.961023 6.178681 3.453442 5.769242 7.471730 3.457308 7.614226 7.131638 2.152642 2.209142 6.949300 1.093900 8.497127 8.184772 8.914550 8.111275 2.572873 7.486968 4.352243 8.137633 6.088392 7.455007 2.505129 6.967465 0.000000 2.902554 5.181970 9.574663 4.235484 6.470838 8.316093 6.480028 5.313988 4.689660 5.928460 3.461864 6.124692 3.948033 5.135304 7.208452 2.164712 6.528340 7.527068 8.386173 3.443548 8.532421 1.093582 2.191352 5.294204 6.973375 10.847573 4.352791 7.408577 2.489504 6.768518 7.317550 7.891007 4.361741 9.568067 0.000000 7.588740 4.132685 9.243284 0.995368 2.407848 6.063969 4.359113 7.743946 5.328750 6.656005 5.305468 7.732080 6.666037 3.277907 7.209461 4.359062 4.467965 9.059790 8.591516 7.127170 9.442791 5.042501 6.426627 1.966875 4.777056 10.699520 3.451671 6.714167 3.340742 5.389439 4.681093 9.876241 8.204125 10.516475 4.771868 0.000000 11.589023 7.132344 2.136285 10.370563 9.974085 8.807438 9.936644 6.472379 6.496368 5.156516 7.583413 5.208978 7.517642 8.245809 4.091584 8.940403 7.760498 4.209889 2.793993 8.821667 2.883273 10.012555 9.938664 9.532351 8.887811 1.106754 8.560073 4.520150 9.235948 6.807491 7.745251 4.761477 8.992835 2.374251 11.025280 11.212751 0.000000 11.584926 7.155482 2.136583 10.167981 9.629084 7.722278 9.078672 6.468210 6.501421 5.160137 7.588709 5.209256 7.515672 7.864055 4.095185 8.951380 7.115320 4.209239 2.796392 8.816653 2.884393 10.019844 9.937855 9.222737 8.010376 1.106805 8.129651 4.527304 9.255116 6.085510 7.164990 4.759189 8.982848 2.374504 11.036265 11.035419 1.812202 0.000000 12.501725 7.197431 2.045915 10.304772 9.512050 8.082095 9.541301 7.475788 6.942392 5.731915 8.197181 6.130621 8.376474 8.089454 4.414540 9.470179 7.337936 5.346405 3.330383 9.759183 3.963849 10.662771 10.771467 9.279555 8.383098 1.099486 8.570301 4.476042 9.600342 6.449007 7.124724 6.057499 10.059466 3.667066 11.620434 11.083046 1.802722 1.802722 0.000000 10.344768 6.113428 7.703312 5.980694 4.844173 0.995897 2.405106 8.212473 6.591542 6.868887 7.188806 7.710746 7.968432 4.480990 6.763236 7.428706 3.274696 8.345602 7.476792 8.828721 8.252975 8.322471 8.966245 4.930318 1.967088 8.718210 4.665366 6.405798 7.145513 3.565457 3.547987 9.111118 9.530957 8.967057 8.730583 6.468731 9.671990 8.497881 8.933625 0.000000 C18H14ClNO5S 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 0 0 0 0 0 377.71429999999975 AuxInfo=1/0/N:26,22,21,16,18,20,15,17,23,19,11,10,12,13,14,25,9,24,1,8,6,7,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,22.1,24.1/rA:40ClSOOO1OO1N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s8s10;s8s11;s2;s10;s11;s14;s12;s3s15;s13;s18s19;s16;s1s20s22;s4s5s14;s6s7s17;s3;s14;s15;s16;s17;s17;s18;s20;s21;s22;s4;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1632042 0.1369938 0.0856840 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= 18528 NPrTT= 94114 LenC2= 15093 LenP2D= 45941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.73D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 281 282 282 283 283 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1981.29267160447 -1981.17133559480 0.121336009675 -1981.53457760077 -0.363242005978 -1981.53738636803 -0.002808767253 -1981.74363353723 -0.206247169208 -1981.75011477575 -0.006481238515 -1981.75555423103 -0.005439455284 -1981.75614435840 -0.000590127363 -1981.75620946353 -0.000065105136 -1981.75621628825 -0.000006824716 -1981.75628673932 -0.000070451074 -1981.75629400631 -0.000007266984 -1981.75628854627 0.000005460035 -1981.75629492951 -0.000006383239 -1981.75629520726 -0.000000277746 -1981.75629521153 -0.000000004272 -1981.75629521207 -0.000000000546 -1981.75629521224 -0.000000000162 -1981.75629521226 -0.000000000022 -1981.75629521 19 1.974187940122e+03 -9.698772445816e+03 3.225206090877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300022 IEndB= 300022 NGot= 402653184 MDV= 402462523 LenX= 402462523 LenY= 402369666 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. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 1.47D+03 2.08D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 3.63D+02 2.82D+00. 120 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 2.07D+00 1.69D-01. 120 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 2.07D-03 6.13D-03. 106 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 7.52D-07 5.43D-05. 26 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.07D-10 8.96D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.82D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 615 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.625 -23.258 274.427 -2.993 -34.165 148.923 913.682 -60.459 544.627 -18.516 -124.814 278.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7147.900S Sat Dec 2 09:14:08 2017 -100.70773 -88.11033 -18.82678 -18.82276 -18.80998 -18.78418 -18.78075 -14.01109 -10.05667 -10.05273 -9.98631 -9.97704 -9.97272 -9.96563 -9.96475 -9.96166 -9.95917 -9.94661 -9.94474 -9.93825 -9.93273 -9.93158 -9.92624 -9.92526 -9.92445 -9.91659 -9.18673 -7.71102 -7.01248 -6.99885 -6.99833 -5.73465 -5.72985 -5.71943 -1.03393 -1.02981 -0.98602 -0.95454 -0.95033 -0.88434 -0.81460 -0.79466 -0.78445 -0.76601 -0.74269 -0.71092 -0.69477 -0.68575 -0.68448 -0.65126 -0.64110 -0.60894 -0.58612 -0.57750 -0.55862 -0.54775 -0.52932 -0.51213 -0.50271 -0.48346 -0.47612 -0.46419 -0.45676 -0.44759 -0.43344 -0.43258 -0.42867 -0.42647 -0.42195 -0.41016 -0.40802 -0.40217 -0.39841 -0.39421 -0.38658 -0.38162 -0.37610 -0.37009 -0.36059 -0.35802 -0.35347 -0.34562 -0.34388 -0.33667 -0.33280 -0.33146 -0.31766 -0.29928 -0.29547 -0.29294 -0.28769 -0.28636 -0.27318 -0.26794 -0.25263 -0.24847 -0.23896 -0.22995 -0.22196 -0.22003 -0.19399 -0.12242 -0.08461 -0.06387 -0.06259 -0.05045 -0.03575 -0.01835 -0.00687 0.00251 0.01894 0.02667 0.02855 0.03351 0.07701 0.07710 0.08777 0.09028 0.10751 0.11019 0.12034 0.12313 0.12660 0.13162 0.14133 0.14632 0.15140 0.15521 0.15574 0.15732 0.16070 0.16824 0.17383 0.18175 0.18398 0.18591 0.19663 0.20872 0.21461 0.21742 0.22459 0.23305 0.23729 0.24047 0.25204 0.25813 0.26326 0.27169 0.27457 0.27649 0.28832 0.28988 0.29462 0.30392 0.30800 0.31502 0.32076 0.32291 0.33345 0.33625 0.34315 0.34410 0.34956 0.35060 0.35855 0.36345 0.36649 0.37199 0.37566 0.37880 0.38060 0.38791 0.39510 0.39628 0.40435 0.40899 0.41175 0.41858 0.42712 0.43079 0.43793 0.44604 0.45212 0.46264 0.46865 0.47364 0.47664 0.48735 0.49105 0.49357 0.49947 0.50845 0.52090 0.53751 0.55395 0.55856 0.57404 0.58875 0.59254 0.59950 0.60046 0.60912 0.61886 0.63319 0.63489 0.64521 0.64850 0.66373 0.67421 0.67623 0.68062 0.69038 0.70622 0.71328 0.72105 0.73132 0.73626 0.75004 0.76827 0.77471 0.77773 0.78236 0.80343 0.81636 0.82029 0.83588 0.84737 0.85245 0.86190 0.86957 0.88329 0.89776 0.90945 0.93308 0.94283 0.95804 0.95967 0.97797 0.98496 0.99570 1.00318 1.00648 1.03231 1.04150 1.04752 1.06087 1.07979 1.09439 1.10410 1.11730 1.12761 1.13882 1.15384 1.16897 1.19363 1.21780 1.25719 1.26066 1.29226 1.35097 1.36251 1.38614 1.44874 1.46830 1.49781 1.56123 1.58886 1.68310 1.71526 1.77982 5.14132 5.21454 5.26862 5.87058 5.90473 5.90721 7.54891 8.80974 22.24934 22.34364 22.41062 22.41911 22.48726 22.49841 22.54542 22.55519 22.56312 22.59181 22.62192 22.64336 22.66784 22.69443 22.71537 22.75153 22.76388 22.79653 31.56413 41.43758 41.44436 41.50960 41.53567 41.54330 191.81470 217.71202 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 36 37 38 39 40 Cl S O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.045616 0.237927 -0.259097 -0.411646 -0.219113 -0.407623 -0.233831 -0.019726 -0.387511 0.421256 0.422437 -0.128400 -0.089060 -0.517527 -0.510342 -0.346505 -0.455666 -0.301997 0.324282 -0.282147 -0.351074 -0.251508 -0.123795 0.237302 0.201132 -0.536618 0.344119 0.281904 0.290977 0.284913 0.289746 0.269488 0.291565 0.251078 0.259449 0.388106 0.224925 0.224201 0.251742 0.382254 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 21 22 23 24 25 26 Cl S O O O O O N C C C C C C C C C C C C C C C C C C -0.045616 0.237927 -0.259097 -0.023540 -0.219113 -0.025369 -0.233831 -0.019726 -0.387511 0.421256 0.422437 -0.128400 -0.089060 -0.173408 -0.228438 -0.055528 0.118993 -0.032509 0.324282 0.009418 -0.099996 0.007941 -0.123795 0.237302 0.201132 0.164250 0.00000 1.68319964e+00 -4.36126639e-01 2.75360028e-01 4.28625278e+02 -2.32576640e+01 2.74426808e+02 -2.99255572e+00 -3.41648381e+01 1.48923487e+02 -3.1490 -0.0018 -0.0015 0.0003 0.2076 3.5442 13.2022 16.8164 33.2466 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1040 16.7997 33.2325 39.8599 44.1088 66.1289 69.8389 79.2397 103.3972 109.9995 111.1084 118.5985 144.0034 172.4576 194.8003 218.1348 238.8817 247.8157 250.1086 261.8212 266.0694 289.4325 313.4229 343.3305 377.7715 395.1397 412.3073 421.4205 440.7029 477.0758 486.5814 504.6430 517.0322 527.5679 533.0239 554.4932 571.6362 591.3589 607.4345 624.1366 637.8695 641.3122 644.3497 647.4262 684.0146 737.6816 740.3727 768.6870 786.5972 795.8389 800.9862 824.4091 837.0311 868.8110 872.6766 889.9070 893.2902 916.3644 942.1563 969.4281 975.0471 987.0684 998.8402 1037.7627 1054.2004 1056.9537 1109.9151 1113.7446 1127.9406 1144.7268 1153.0541 1172.7481 1188.1017 1195.4962 1215.0007 1236.1192 1248.0814 1251.6840 1270.0091 1282.7417 1295.7711 1331.0831 1345.4046 1368.5694 1371.5180 1397.3322 1417.8347 1422.7957 1435.0227 1451.5498 1470.6702 1471.5919 1479.7085 1518.0506 1532.6269 1535.1975 1600.1845 1634.7432 1656.8098 1660.5673 2966.2644 3021.9864 3058.0608 3078.7028 3095.7572 3130.2440 3147.7584 3154.0086 3165.0837 3175.4002 3175.5041 3182.8343 3514.8852 3520.5092 7.9253 7.8541 11.5860 6.9827 6.5850 5.1458 12.6031 3.9029 6.7324 5.7257 5.2233 4.9190 7.2690 5.5095 7.5537 1.4615 9.2771 3.8673 5.7560 5.2490 3.2383 5.8814 7.2387 7.9912 8.1592 7.2765 3.8887 6.9277 5.9894 3.0727 1.9456 3.3527 6.5558 2.9899 4.7500 3.2764 3.7112 3.9743 2.8702 7.9109 2.3678 2.9323 3.7543 2.5261 7.0488 5.8142 3.8118 6.9620 2.2160 5.5656 4.0688 1.5583 2.1007 4.3360 4.9857 1.4991 1.6511 6.6455 6.1471 1.3330 1.3496 2.3879 3.4150 3.3877 2.4316 2.1431 1.2546 1.9108 1.6447 1.5105 1.4284 1.1928 2.0173 1.3157 1.6654 3.3776 1.4431 1.5923 1.6118 3.0005 4.0905 2.4981 2.0297 1.9835 4.0420 6.8937 4.5614 1.0980 1.3349 2.5185 1.0657 1.1087 2.8732 7.4814 9.6170 8.2665 6.6915 7.0609 8.4927 8.6880 1.0328 1.0615 1.1045 1.0972 1.0885 1.0997 1.0894 1.0869 1.0910 1.0960 1.0974 1.0935 1.0640 1.0641 0.0008 0.0013 0.0075 0.0065 0.0075 0.0133 0.0362 0.0144 0.0424 0.0408 0.0380 0.0408 0.0888 0.0965 0.1689 0.0410 0.3119 0.1399 0.2121 0.2120 0.1351 0.2903 0.4190 0.5550 0.6860 0.6694 0.3895 0.7249 0.6854 0.4120 0.2714 0.5030 1.0326 0.4903 0.7951 0.5935 0.7145 0.8189 0.6240 1.8157 0.5676 0.7106 0.9184 0.6239 1.9431 1.8641 1.2311 2.4237 0.8078 2.0769 1.5381 0.6240 0.8672 1.9284 2.2371 0.6995 0.7762 3.2879 3.2149 0.7381 0.7560 1.3708 2.0074 2.1496 1.5922 1.4106 0.9106 1.3965 1.2328 1.1662 1.1189 0.9666 1.6777 1.1079 1.4485 3.0407 1.3245 1.4698 1.5317 2.9089 4.0466 2.6078 2.1647 2.1889 4.4797 7.9306 5.4025 1.3096 1.6196 3.1265 1.3581 1.4146 3.7066 10.1579 13.3095 11.4790 10.0952 11.1175 13.7354 14.1151 5.3539 5.7117 6.0855 6.1274 6.1463 6.3485 6.3599 6.3707 6.4395 6.5113 6.5202 6.5267 7.7451 7.7704 0.1079 0.0951 0.9351 1.6305 0.4453 0.4881 0.9766 6.0651 0.3907 1.3348 2.0740 0.5536 1.2712 1.0141 1.5213 0.2277 1.0178 3.5454 0.8844 4.4626 4.4443 0.1344 0.5538 0.6413 4.8904 1.8409 6.5615 4.1992 6.7897 1.2957 18.6288 69.9686 0.8737 18.4859 35.5603 4.9286 72.7739 38.5880 40.2291 6.2828 38.1201 58.9038 9.1863 81.5567 1.6013 9.0525 2.5508 6.8029 0.3181 9.4532 15.3420 92.3217 0.0587 7.0547 17.6328 40.9440 3.8474 76.4445 20.1147 0.9585 0.6319 9.3200 88.1651 70.6988 432.6199 20.4721 0.1425 5.2198 8.8260 6.9882 54.1613 14.0605 226.1754 4.7339 7.2469 22.2557 4.4633 19.8281 7.7407 127.9100 0.5833 9.0906 84.2641 58.1293 0.3905 33.2338 39.6929 39.2013 44.8189 100.8904 30.2007 65.1807 48.2468 46.3079 3.2680 13.8356 8.3379 195.0261 302.8387 164.6559 101.1100 4.9505 42.6856 0.2416 0.3473 22.3613 2.8414 3.1991 2.8142 2.8800 14.2630 1.5415 29.5459 38.2336 17 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.10 -0.06 -0.10 -0.01 -0.05 -0.04 0.13 0.09 -0.02 0.05 0.15 0.02 0.00 0.01 0.28 -0.11 -0.14 0.26 -0.04 0.04 -0.03 0.01 0.00 -0.07 0.00 -0.02 -0.05 0.03 0.01 -0.06 -0.02 -0.02 -0.03 0.03 0.02 -0.04 -0.02 -0.02 0.03 -0.01 -0.01 -0.05 0.07 0.03 -0.07 -0.03 -0.02 0.10 -0.05 -0.10 -0.01 0.07 0.05 -0.04 0.10 0.06 -0.04 -0.05 -0.03 -0.02 0.10 0.08 -0.07 -0.06 -0.03 -0.05 -0.07 -0.04 0.01 0.01 0.05 0.22 -0.06 -0.06 -0.02 0.18 0.14 0.06 0.00 0.04 -0.07 0.07 0.02 -0.08 -0.02 0.00 0.11 -0.07 -0.15 0.06 -0.06 -0.15 0.00 0.07 0.06 -0.02 -0.05 -0.04 0.00 0.13 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