Gaussian 09 GINC-KIMIK2079 CBGUSER 000083356 EM64L-G09RevD.01 5-Oct-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 298.27669999999983 0 1 AuxInfo=1/0/N:17,18,15,16,11,14,13,20,9,10,12,19,8,7,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:35SSOO1O1NN2NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s9;s9;s6s10;s6s9;s7s11;s10;s12;s15;s16s17;s7s8;s1s19;s11;s11;s13;s14;s14;s6;s15;s16;s17;s18;s20;s20;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7349.inp" -scrdir="/scratch/" chk=000083356.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 000083356 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 2 20 3 4 5 35 12 13 26 14 19 19 33 34 10 11 13 12 15 14 21 22 16 23 24 25 17 27 18 28 18 29 30 20 31 32 2.0686 1.8183 1.6574 1.4163 1.4362 0.9864 1.4008 1.4128 1.0009 1.4701 1.3 1.4175 1.0139 1.0219 1.4452 1.4836 1.3886 1.4372 1.4077 1.5434 1.1129 1.1114 1.4119 1.0755 1.1181 1.1114 1.3841 1.0899 1.382 1.0849 1.4213 1.0901 1.0904 1.5114 1.1188 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 12 12 13 14 19 19 33 10 10 11 9 9 12 9 9 9 14 14 21 6 6 10 6 6 9 7 7 7 11 11 24 10 10 17 12 12 18 15 15 18 16 16 17 7 7 8 1 1 1 19 19 31 1 2 2 2 2 2 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 3 4 5 4 5 5 35 13 26 26 19 33 34 34 11 13 13 12 15 15 14 21 22 21 22 22 10 16 16 9 23 23 11 24 25 24 25 25 17 27 27 18 28 28 18 29 29 17 30 30 8 20 20 19 31 32 31 32 32 104.3726 98.4973 110.9479 107.2991 107.2694 106.2377 123.5965 116.9349 108.4041 126.1277 125.3973 123.7939 116.4884 117.5917 111.527 125.8452 107.3453 126.801 107.089 133.9005 119.0015 113.6418 110.4051 109.4883 109.0346 108.8936 105.0094 107.6687 130.3741 121.9572 109.4838 121.3821 129.134 112.7185 104.7652 113.1437 108.7714 110.6764 106.3014 118.8308 119.8249 121.344 117.1747 120.937 121.886 121.4126 120.0396 118.5402 121.62 119.9398 118.4387 128.2092 116.3503 115.0687 108.4978 106.1005 113.0507 110.4957 112.427 106.0657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 2 2 2 1 4 5 13 13 26 26 12 12 26 26 19 19 19 14 14 33 33 34 34 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 15 15 9 9 12 12 9 9 9 21 21 21 22 22 22 6 6 10 10 10 10 27 27 12 12 28 28 15 15 29 29 7 7 7 8 8 8 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 2 2 2 20 20 20 3 3 3 12 12 12 12 13 13 13 13 14 14 14 19 19 19 19 19 19 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 3 4 5 19 31 32 35 35 35 10 16 10 16 9 23 9 23 11 24 25 8 20 7 20 7 20 12 15 12 15 14 21 22 14 21 22 6 23 6 23 6 16 6 16 17 27 17 27 7 24 25 7 24 25 7 24 25 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 1 31 32 1 31 32 134.5787 -113.1744 24.5401 -92.5022 148.7567 32.917 -93.8863 150.9632 17.0092 0.9036 -179.1639 177.9639 -2.1035 -0.9873 178.9202 -178.0745 1.833 -83.9352 157.9576 42.5955 -5.7815 -178.379 29.5171 -157.8056 165.8211 -21.5016 -179.0997 -0.2424 -0.098 178.7593 -117.0818 5.7859 120.9209 64.1082 -173.0241 -57.889 0.66 -179.2382 179.6494 -0.2488 -0.4991 179.5615 -179.5577 0.5029 -178.7756 1.017 -0.0245 179.7682 86.2146 -158.0564 -41.6244 -37.4026 78.3264 -165.2416 -151.459 -35.7299 80.702 179.406 -0.0567 -0.6698 179.8675 -0.2602 178.7227 179.9504 -1.0667 0.3792 -179.1791 179.8365 0.2782 0.0805 179.6452 -178.9172 0.6475 -90.3036 25.6249 143.9121 96.1134 -147.9581 -29.6709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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= 11238 LenP2D= 35228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.67D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00428 0.00745 0.01105 0.01202 0.01324 0.01430 0.01527 0.01583 0.01603 0.01736 0.01784 0.01871 0.01943 0.02039 0.02055 0.02089 0.02158 0.02217 0.02528 0.02984 0.03754 0.04075 0.04449 0.05327 0.05894 0.06142 0.06861 0.07127 0.07985 0.09217 0.09879 0.11452 0.11625 0.13178 0.13308 0.14178 0.14882 0.15796 0.15980 0.15985 0.15996 0.15999 0.16039 0.16125 0.16209 0.16687 0.17970 0.18510 0.19863 0.22009 0.22447 0.22649 0.22958 0.23598 0.24545 0.24697 0.24863 0.25331 0.26140 0.26925 0.27453 0.29673 0.30790 0.31786 0.31802 0.32403 0.32439 0.32477 0.32768 0.33508 0.34659 0.34769 0.34829 0.34867 0.35395 0.35606 0.36533 0.36941 0.38661 0.38911 0.41169 0.41512 0.42575 0.43238 0.43621 0.44192 0.45067 0.45489 0.46680 0.47564 0.47885 0.49130 0.51674 0.61302 0.70165 0.91032 1.07170 3.52243 RFO step: Lambda=-1.81995204D-06. 1 2 3 0.00211257 0.00000674 0.00000000 0.00000254 0.00000067 0.00000067 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 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 4.81053 3.56129 3.48059 3.03588 3.09371 1.91198 2.64673 2.64776 1.92364 2.78607 2.49828 2.61400 1.92873 1.95273 2.75007 2.85024 2.64903 2.72474 2.68088 2.96801 2.08867 2.09246 2.66596 2.05837 2.08982 2.10792 2.66547 2.06832 2.66854 2.06953 2.70348 2.06902 2.06936 2.86028 2.08661 2.08755 1.69354 1.78384 2.07222 1.81565 1.81076 1.91051 2.04999 1.91312 1.90638 2.18829 2.18821 2.10212 2.09689 2.07890 2.07742 2.22892 1.85314 2.20110 1.87957 2.32812 2.07546 2.01533 1.92760 1.91103 1.87627 1.86237 1.86443 1.86778 2.27439 2.14099 1.91790 2.11044 2.25452 1.98450 1.85956 1.98291 1.86282 1.89481 1.87181 2.07505 2.10707 2.10076 2.04663 2.12857 2.10798 2.11465 2.08884 2.07954 2.11356 2.08531 2.08432 2.23801 2.03817 2.00682 1.98605 1.82506 1.88384 1.90446 1.95172 1.90754 2.23326 -2.07210 0.24499 -1.57315 2.63357 0.60389 -0.67533 -2.83959 1.24186 0.00332 3.13599 3.11969 -0.03083 -0.00444 3.11244 -3.12081 -0.00392 -1.60405 2.63212 0.57495 0.08621 -3.03349 0.17239 -2.99076 3.05094 -0.11222 -3.13602 0.01537 -0.00155 -3.13334 -1.71012 0.42290 2.47127 1.43993 -2.71023 -0.66186 0.00363 -3.11061 3.13826 0.02401 -0.00107 -3.13458 3.13239 -0.00111 3.13655 0.02136 0.00562 -3.10957 1.37387 -2.86420 -0.85162 -0.78635 1.25878 -3.01183 -2.78124 -0.73612 1.27646 -3.13626 0.00086 -0.00481 3.13231 -0.00424 3.11789 3.11105 -0.05000 0.00625 -3.13520 -3.13092 0.01081 -0.00187 3.13959 -3.12410 0.01735 -1.66025 0.37034 2.48274 1.50031 -2.75229 -0.63988 -0.00022 -0.00002 0.00025 0.00039 0.00041 -0.00045 0.00004 0.00001 -0.00004 -0.00010 -0.00002 -0.00009 -0.00001 -0.00008 -0.00010 -0.00010 0.00002 -0.00003 0.00006 -0.00010 -0.00001 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00022 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00008 0.00000 0.00003 0.00030 -0.00004 -0.00009 0.00002 0.00001 0.00004 0.00006 0.00005 -0.00002 0.00001 0.00002 -0.00022 0.00001 0.00004 -0.00004 -0.00009 0.00003 0.00006 0.00001 -0.00003 0.00002 -0.00030 0.00010 0.00009 0.00005 0.00011 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00001 -0.00028 0.00005 0.00011 0.00013 0.00003 -0.00002 -0.00001 -0.00005 0.00006 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00004 0.00002 -0.00015 0.00009 0.00006 0.00002 -0.00006 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00009 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00011 0.00008 0.00001 0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00003 -0.00005 -0.00003 -0.00001 0.00000 0.00008 0.00000 0.00007 0.00004 -0.00004 0.00003 0.00002 0.00002 0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00007 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 0.00005 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00113 0.00023 -0.00001 0.00062 0.00051 -0.00014 -0.00002 0.00004 -0.00001 0.00022 0.00031 -0.00012 0.00017 0.00005 -0.00011 0.00010 0.00008 -0.00004 0.00011 -0.00001 -0.00004 0.00002 0.00016 0.00000 0.00004 -0.00004 -0.00025 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0.00148 0.00122 0.00136 0.00162 0.00095 0.00109 0.00135 -0.00011 -0.00038 0.00005 -0.00022 0.00020 0.00161 -0.00002 0.00140 -0.00013 -0.00019 0.00013 0.00008 0.00001 0.00007 -0.00140 -0.00134 -0.00183 -0.00228 -0.00160 -0.00177 -0.00223 -0.00155 4.80625 3.56158 3.48013 3.03681 3.09440 1.91138 2.64669 2.64785 1.92359 2.78618 2.49846 2.61378 1.92888 1.95257 2.74988 2.85029 2.64907 2.72475 2.68108 2.96770 2.08859 2.09251 2.66609 2.05832 2.08997 2.10782 2.66502 2.06833 2.66854 2.06953 2.70342 2.06901 2.06934 2.86005 2.08656 2.08756 1.69470 1.78284 2.07075 1.81671 1.81140 1.91085 2.05030 1.91291 1.90634 2.18828 2.18826 2.10128 2.09711 2.07977 2.07689 2.22872 1.85308 2.20137 1.87968 2.32801 2.07546 2.01463 1.92788 1.91117 1.87627 1.86258 1.86458 1.86774 2.27450 2.14092 1.91792 2.11042 2.25454 1.98407 1.85961 1.98293 1.86331 1.89468 1.87187 2.07505 2.10676 2.10107 2.04657 2.12861 2.10799 2.11475 2.08906 2.07924 2.11360 2.08529 2.08430 2.23761 2.03827 2.00712 1.98655 1.82429 1.88352 1.90477 1.95149 1.90804 2.23104 -2.07491 0.24240 -1.57145 2.63512 0.60538 -0.67133 -2.83378 1.24671 0.00472 3.13753 3.12102 -0.02936 -0.00614 3.11070 -3.12244 -0.00560 -1.60662 2.62915 0.57187 0.08751 -3.03213 0.17210 -2.99111 3.05300 -0.11021 -3.13755 0.01276 -0.00194 -3.13481 -1.70892 0.42380 2.47259 1.43979 -2.71068 -0.66189 0.00490 -3.10930 3.14063 0.02643 -0.00168 -3.13531 3.13268 -0.00096 3.13745 0.02247 0.00534 -3.10964 1.37495 -2.86297 -0.85014 -0.78513 1.26014 -3.01021 -2.78029 -0.73503 1.27781 -3.13637 0.00048 -0.00476 3.13209 -0.00404 3.11951 3.11103 -0.04860 0.00612 -3.13539 -3.13079 0.01089 -0.00186 3.13965 -3.12550 0.01601 -1.66208 0.36805 2.48114 1.49854 -2.75451 -0.64143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000087 0.007724 0.002110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.343541e-06 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 3 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 2 20 3 4 5 35 12 13 26 14 19 19 33 34 10 11 13 12 15 14 21 22 16 23 24 25 17 27 18 28 18 29 30 20 31 32 2.5456 1.8846 1.8418 1.6065 1.6371 1.0118 1.4006 1.4011 1.0179 1.4743 1.322 1.3833 1.0206 1.0333 1.4553 1.5083 1.4018 1.4419 1.4187 1.5706 1.1053 1.1073 1.4108 1.0892 1.1059 1.1155 1.4105 1.0945 1.4121 1.0951 1.4306 1.0949 1.0951 1.5136 1.1042 1.1047 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 12 12 13 14 19 19 33 10 10 11 9 9 12 9 9 9 14 14 21 6 6 10 6 6 9 7 7 7 11 11 24 10 10 17 12 12 18 15 15 18 16 16 17 7 7 8 1 1 1 19 19 31 1 2 2 2 2 2 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 3 4 5 4 5 5 35 13 26 26 19 33 34 34 11 13 13 12 15 15 14 21 22 21 22 22 10 16 16 9 23 23 11 24 25 24 25 25 17 27 27 18 28 28 18 29 29 17 30 30 8 20 20 19 31 32 31 32 32 97.0328 102.2068 118.7297 104.0292 103.7488 109.4639 117.4555 109.6138 109.2278 125.38 125.3749 120.4429 120.143 119.1121 119.0273 127.708 106.177 126.1137 107.6913 133.3913 118.9153 115.4701 110.4435 109.4939 107.5025 106.706 106.8239 107.0157 130.3128 122.6695 109.8876 120.9195 129.1747 113.7032 106.5451 113.6124 106.7318 108.5646 107.2467 118.8918 120.7261 120.3647 117.2634 121.9579 120.7783 121.1604 119.6816 119.1488 121.0982 119.4792 119.4225 128.2285 116.7784 114.9824 113.7923 104.5681 107.9363 109.1176 111.8253 109.2937 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 20 20 20 2 2 2 1 4 5 13 13 26 26 12 12 26 26 19 19 19 14 14 33 33 34 34 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 15 15 9 9 12 12 9 9 9 21 21 21 22 22 22 6 6 10 10 10 10 27 27 12 12 28 28 15 15 29 29 7 7 7 8 8 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 2 2 2 20 20 20 3 3 3 12 12 12 12 13 13 13 13 14 14 14 19 19 19 19 19 19 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 3 4 5 19 31 32 35 35 35 10 16 10 16 9 23 9 23 11 24 25 8 20 7 20 7 20 12 15 12 15 14 21 22 14 21 22 6 23 6 23 6 16 6 16 17 27 17 27 7 24 25 7 24 25 7 24 25 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 1 31 32 1 31 127.9564 -118.7225 14.0367 -90.1346 150.8923 34.6001 -38.6936 -162.6966 71.1534 0.1904 179.6791 178.7449 -1.7664 -0.2545 178.3297 -178.8091 -0.2249 -91.9055 150.8092 32.9425 4.9397 -173.806 9.8772 -171.3581 174.8058 -6.4296 -179.6808 0.8804 -0.0885 -179.5274 -97.9829 24.2305 141.5935 82.5019 -155.2848 -37.9218 0.2081 -178.225 179.8088 1.3757 -0.0612 -179.598 179.4729 -0.0639 179.7113 1.2241 0.3221 -178.1652 78.7167 -164.1065 -48.7943 -45.0544 72.1225 -172.5654 -159.3535 -42.1766 73.1356 -179.6945 0.0493 -0.2754 179.4684 -0.243 178.6422 178.2499 -2.8649 0.3583 -179.6337 -179.3887 0.6194 -0.1069 179.8851 -178.9979 0.9941 -95.1256 21.2187 142.2506 85.9614 -157.6943 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 0 298.27669999999983 AuxInfo=1/0/N:17,18,15,16,11,14,13,20,9,10,12,19,8,7,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:35SSOO1O1NN2NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s9;s9;s6s10;s6s9;s7s11;s10;s12;s15;s16s17;s7s8;s1s19;s11;s11;s13;s14;s14;s6;s15;s16;s17;s18;s20;s20;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.068585 0.000000 2.835325 1.657362 0.000000 2.894807 1.416321 2.479216 0.000000 2.847573 1.436224 2.478061 2.513935 0.000000 6.450512 6.323808 5.861745 7.698830 5.513200 0.000000 3.384615 4.826884 5.318480 6.009952 4.610967 5.131839 0.000000 3.510511 3.810848 4.455354 5.094938 2.926686 4.036995 2.445200 0.000000 5.109425 5.693204 5.339199 7.098511 5.233524 2.287526 3.281154 3.297478 0.000000 4.768215 4.991062 4.297259 6.360229 4.666784 2.291219 3.992334 3.596132 1.445218 0.000000 4.949440 6.046134 5.865101 7.391150 5.783649 3.728841 2.509170 3.613950 1.483644 2.607896 0.000000 5.717308 5.472550 4.737874 6.810467 4.887482 1.400771 5.072498 4.048256 2.318372 1.437181 3.758320 0.000000 6.130678 6.442198 6.165479 7.856646 5.707761 1.412776 4.150712 3.605206 1.388590 2.283292 2.568585 2.282036 0.000000 4.685264 5.941954 6.185296 7.227954 5.566589 4.470948 1.470081 2.998712 2.533775 3.684531 1.543443 4.695060 3.236229 0.000000 4.231091 4.477573 3.473571 5.727315 4.557574 3.613872 4.333875 4.209112 2.625234 1.407740 3.295563 2.451332 3.676017 4.372567 0.000000 6.153427 5.500849 4.500238 6.695906 5.006815 2.552972 6.184527 4.955115 3.668820 2.491334 5.045037 1.411851 3.669120 5.992659 2.867186 0.000000 4.776492 4.493772 3.119066 5.581525 4.664629 4.151817 5.554079 5.051386 3.814313 2.403431 4.658877 2.772316 4.617567 5.698953 1.384060 2.447330 0.000000 5.718358 5.024731 3.712818 6.092061 4.886370 3.738850 6.362015 5.374383 4.217712 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2.145906 1.104187 4.855769 5.917922 7.065540 4.340615 4.424271 7.935982 4.536008 8.119820 6.025897 7.645976 0.000000 2.460513 3.090276 4.613758 4.100655 2.667226 6.648340 3.272412 2.617913 5.582240 5.458312 5.518599 6.176605 6.325719 4.525535 5.259749 6.675489 5.815504 6.496049 2.180492 1.104684 5.659083 6.501983 6.904635 5.187429 4.614172 7.370815 5.035416 7.432993 6.060969 7.156848 1.801558 0.000000 4.355600 4.533818 4.862602 6.082305 3.573456 3.320703 2.723337 1.020640 2.626095 3.009194 3.132179 3.419945 2.854798 2.682550 3.797880 4.432948 4.707338 4.975849 2.091188 3.388538 3.863063 3.923925 3.339505 3.734482 2.229277 4.002449 4.089735 5.097588 5.543221 5.931036 4.202167 3.632443 0.000000 3.403723 3.000368 3.786441 4.448774 1.858638 4.521488 3.327628 1.033343 4.077551 3.927199 4.573534 4.235588 4.433836 3.961737 4.224500 4.791736 4.758967 5.019190 2.090955 2.571511 5.039681 5.508438 5.032128 4.949084 3.695570 5.115595 4.481074 5.404800 5.383626 5.770482 3.609192 2.397994 1.770032 0.000000 3.285446 2.380588 1.011776 3.571249 3.126814 4.741435 5.243769 3.970137 4.762361 3.534204 5.686477 3.557682 5.335223 5.947498 2.943639 3.063606 2.266080 2.343968 4.356305 4.348332 5.652015 6.705678 6.350900 6.972758 6.148339 5.336888 3.546931 3.736619 2.550514 2.658824 5.302375 4.594571 4.288319 3.542106 0.000000 0.3846527 0.2399684 0.1809930 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= 235 236 236 238 239 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 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= 11173 LenP2D= 34964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.30D-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= 237 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1650.13531745621 -1649.73796535562 0.397352100591 -1650.33851535998 -0.600550004358 -1648.16660827103 2.171907088953 -1650.69463391740 -2.528025646374 -1650.75268900938 -0.058055091982 -1650.81311932225 -0.060430312864 -1650.81957218289 -0.006452860649 -1650.82105357307 -0.001481390173 -1650.82115504724 -0.000101474173 -1650.82117062487 -0.000015577632 -1650.82117299503 -0.000002370162 -1650.82099913693 0.000173858110 -1650.82100130453 -0.000002167604 -1650.82100052826 0.000000776267 -1650.82100147883 -0.000000950570 -1650.82100149274 -0.000000013906 -1650.82100149434 -0.000000001603 -1650.82100149469 -0.000000000350 -1650.82100149475 -0.000000000058 -1650.82100149473 0.000000000021 -1650.82100149 21 1.646875743082e+03 -7.809460599438e+03 2.550194120720e+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. -2.12704793e+00 -4.78417041e-01 -1.45712500e+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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015494468 -0.031619527 0.086163965 -0.094188379 -0.001149384 0.068469771 -0.024030784 0.056845982 0.020601188 0.202240657 0.081612298 0.034177534 -0.048856342 -0.077392675 -0.187888392 0.005533352 -0.003386379 0.020366707 -0.001500496 -0.001479197 0.010387958 0.002507540 0.005840297 0.011797446 -0.000155339 0.007048801 0.000139863 -0.006421448 -0.003199390 -0.011207956 -0.007525634 -0.004440543 0.013416397 -0.000748669 0.000140694 -0.005299950 0.002813791 0.010665376 -0.005434378 0.003892150 -0.015437061 0.009934521 -0.001500740 -0.015428184 0.008959309 -0.008490840 -0.014885941 -0.011843104 0.006901206 0.016776658 0.001824757 0.007745010 0.015618707 0.008352021 0.000306879 -0.012142683 -0.022661600 0.005355635 -0.027512373 -0.011693603 0.000684897 -0.003766047 -0.003845651 0.001940932 -0.001496311 -0.000819860 -0.004201472 -0.007519908 -0.004175115 -0.000870598 0.005548165 -0.004548601 -0.000972905 0.001963844 -0.002556068 -0.004690651 0.001744353 -0.014369375 0.001772332 0.000047437 0.003454655 -0.001079166 0.003816001 -0.006237977 0.001079878 0.001985700 0.002957273 0.000458531 0.003397253 -0.001318588 -0.006366149 0.009479623 -0.004451265 -0.001765824 0.005431560 0.001051266 -0.011021197 -0.004575313 -0.001422228 0.008564487 0.000038757 0.000816804 -0.011916178 -0.002570589 -0.003097724 0.202240657 0.034469506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1650.93715481475 -1650.93716943421 -0.000014619462 -1650.93696741845 0.000202015758 -1650.93716077251 -0.000193354061 -1650.93715425844 0.000006514068 -1650.93718059035 -0.000026331905 -1650.93718097785 -0.000000387502 -1650.93718100488 -0.000000027029 -1650.93718100796 -0.000000003076 -1650.93718100833 -0.000000000373 -1650.93718100848 -0.000000000153 -1650.93718100851 -0.000000000032 -1650.93718101 12 1.644717166114e+03 -7.694691255545e+03 2.494855738932e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.306216 -88.114299 -18.803104 -18.795310 -18.793187 -14.069793 -14.020445 -13.987736 -9.988020 -9.962277 -9.958443 -9.949084 -9.934683 -9.929330 -9.927166 -9.925655 -9.924463 -9.921903 -9.919764 -9.918205 -7.896549 -7.712811 -5.916715 -5.915719 -5.912489 -5.736956 -5.732568 -5.721237 -1.000717 -0.923102 -0.917931 -0.904476 -0.882578 -0.800966 -0.786081 -0.751291 -0.731425 -0.693579 -0.690517 -0.668041 -0.639790 -0.612476 -0.588045 -0.580081 -0.557004 -0.529515 -0.518394 -0.507575 -0.494481 -0.482747 -0.463374 -0.455596 -0.444145 -0.433436 -0.421043 -0.419847 -0.408151 -0.406294 -0.402173 -0.391400 -0.387636 -0.380718 -0.370618 -0.361840 -0.356509 -0.342958 -0.334850 -0.326463 -0.317847 -0.310145 -0.300277 -0.284717 -0.281354 -0.269686 -0.267140 -0.260883 -0.255817 -0.229165 -0.224536 -0.213326 -0.207142 -0.195988 -0.181981 -0.095233 -0.068181 -0.051056 -0.040369 -0.036641 -0.005353 0.001999 0.028982 0.030905 0.059770 0.072642 0.082323 0.089400 0.097170 0.101041 0.107634 0.115920 0.121812 0.128942 0.130606 0.135934 0.140130 0.143565 0.149635 0.159135 0.171467 0.172747 0.179536 0.188032 0.202467 0.212956 0.218550 0.227576 0.246071 0.248088 0.260667 0.263078 0.274371 0.285879 0.289247 0.296688 0.299641 0.308079 0.313445 0.322054 0.326762 0.333213 0.335955 0.339073 0.349927 0.357127 0.367945 0.372738 0.382557 0.391594 0.396095 0.400872 0.404973 0.420993 0.430249 0.434088 0.445168 0.453873 0.457823 0.467560 0.476624 0.481210 0.488897 0.503639 0.510743 0.524260 0.538646 0.540569 0.549310 0.554310 0.564268 0.571362 0.580371 0.589643 0.597167 0.616583 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74118 1.22714 0.98017 1.00679 1.10165 0.89757 1.80872 1.79015 1.79192 0.21014 0.21285 0.21404 0.81918 0.58267 0.58127 0.94293 0.41268 0.63189 0.74120 1.22715 0.97968 1.00509 1.19160 0.57796 1.79497 1.79418 1.79783 0.20954 0.20979 0.21007 0.66795 0.65714 0.69508 0.35341 0.37795 0.50594 1.13265 0.85915 0.96378 0.97714 1.00635 1.03355 1.29395 0.28559 0.45040 0.55992 1.13292 0.85881 0.99091 1.01319 0.90675 1.13789 1.19860 0.31728 0.43932 0.47689 1.13282 0.85898 0.97545 1.01083 1.21977 1.03191 1.01809 0.51348 0.39490 0.39758 1.15913 0.83115 0.82672 0.72575 1.11362 0.99094 1.01624 0.39249 0.15106 0.19530 1.15978 0.83034 0.88253 0.74740 0.90231 0.90501 1.10243 0.00753 0.21301 0.31007 1.15913 0.83124 0.82516 0.75341 1.02873 1.12182 0.98282 0.26086 0.46566 0.20047 1.17432 0.81394 0.74569 0.40037 0.82985 0.89092 0.88395 0.16391 -0.15212 -0.09337 1.17431 0.81382 0.74937 0.48403 0.83370 0.89417 0.89735 0.16584 -0.05851 -0.07832 1.17426 0.81418 0.72111 0.68422 0.88633 0.87716 0.91227 0.14338 0.13598 0.19088 1.17433 0.81394 0.75947 0.32465 0.82268 0.90835 0.86164 0.16026 -0.07316 0.01930 1.17436 0.81415 0.75140 0.53537 0.85580 0.84188 0.89670 0.24631 0.17862 0.12878 1.17436 0.81418 0.73494 0.65294 0.80778 0.89179 0.92598 0.07143 0.16419 0.24621 1.17438 0.81399 0.75329 0.55304 0.78139 0.90815 0.91923 0.19275 0.10739 0.17421 1.17434 0.81414 0.74733 0.53152 0.81055 0.89342 0.92439 0.21478 0.06449 0.16021 1.17438 0.81410 0.74768 0.54978 0.81012 0.90253 0.90264 0.26427 0.05555 0.11280 1.17441 0.81413 0.75221 0.54641 0.78905 0.92411 0.88813 0.20881 0.15284 -0.01121 1.17450 0.81424 0.78310 0.24715 0.89910 0.79560 0.82625 -0.05504 0.14549 0.04927 1.17431 0.81412 0.71603 0.87939 0.91220 0.80311 0.94341 0.18056 0.13713 0.29768 0.51005 0.25516 0.51086 0.27582 0.51327 0.20776 0.51501 0.24822 0.51336 0.30026 0.49189 0.19456 0.51305 0.22959 0.51334 0.24731 0.51375 0.22285 0.51319 0.23774 0.49800 0.17881 0.49980 0.19818 0.49067 0.17121 0.46677 0.16073 0.46052 0.14293 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 S O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.047056 1.003496 -0.562487 -0.472564 -0.553797 -0.402398 -0.060393 -0.629298 0.342542 0.124234 -0.539760 0.228541 -0.423361 -0.483810 -0.377829 -0.335170 -0.333842 -0.238901 0.320337 -0.857936 0.234786 0.213321 0.278974 0.236764 0.186383 0.313553 0.257360 0.239348 0.263407 0.249073 0.323188 0.302018 0.338116 0.372495 0.396552 0.00000 -3.06595200e+00 -1.05813081e+00 -9.50962641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7929 -2.6895 -2.4171 8.5910 -150.1194 -131.6480 -126.1013 -7.1536 15.4277 2.8416 -14.1631 4.3082 9.8549 -7.1536 15.4277 2.8416 -281.3549 17.0897 -71.8028 -90.7524 -76.5186 -21.7044 -99.7477 19.6284 -20.5034 5.9397 -5075.6245 -2693.7057 -1107.7244 -472.9831 -93.1998 -288.8457 266.3226 -136.1145 255.2367 -1253.6570 -885.0744 -644.1854 66.2176 -38.4303 -95.1561 0 -1650.937181 8.107E-9 1.221E-4 -10.5299539,3.2030598,7.326894,-5.318563,11.4700851,2.1126888 C01 [X(C12H15N3O3S2)] -3.065952 -1.0581308 -0.9509626 @ 0.000117286 0.000055743 -0.000253481 -0.000168168 -0.000151149 0.000400461 -0.000589242 0.000021272 0.000084893 0.000334605 0.000201513 0.000078235 -0.000072780 -0.000281264 -0.000281445 -0.000006339 -0.000031850 -0.000080772 -0.000132616 0.000040712 0.000033732 -0.000024146 0.000098350 0.000131489 -0.000012855 -0.000002381 0.000045399 -0.000007522 -0.000116067 -0.000065433 0.000089034 0.000079928 0.000030292 0.000036954 -0.000010069 0.000027424 0.000017223 -0.000041861 -0.000028104 0.000059367 0.000030296 -0.000154275 0.000107962 0.000281523 0.000079247 -0.000036131 0.000037084 -0.000035226 -0.000160511 -0.000194890 0.000050464 0.000039316 -0.000015839 0.000087674 0.000131572 -0.000007585 -0.000062333 -0.000154835 -0.000034271 0.000008081 0.000020412 -0.000013069 -0.000012509 -0.000017333 -0.000021608 0.000004616 -0.000046478 0.000047632 0.000033308 0.000021323 -0.000045237 0.000032104 0.000002535 0.000019574 0.000005751 0.000037569 -0.000009846 0.000035959 -0.000039261 -0.000037714 -0.000018308 0.000009001 -0.000001973 0.000031705 0.000075615 -0.000027849 -0.000069603 -0.000039277 -0.000007870 -0.000012516 0.000035166 0.000045805 0.000023880 0.000016306 -0.000004248 -0.000035007 0.000025205 -0.000022773 -0.000029806 -0.000077079 -0.000048842 -0.000001587 0.000408127 0.000168824 -0.000084312 298.27669999999983 AuxInfo=1/0/N:17,18,15,16,11,14,13,20,9,10,12,19,8,7,6,1;3,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,14.2,16.1;2.1,3.1,4.3/rA:35S1S3OO1O1NN2NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s9;s9;s6s10;s6s9;s7s11;s10;s12;s15;s16s17;s7s8;s1s19;s11;s11;s13;s14;s14;s6;s15;s16;s17;s18;s20;s20;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000083356 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H15N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.27669999999983 0 1 AuxInfo=1/0/N:17,18,15,16,11,14,13,20,9,10,12,19,8,7,6,1;3,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,14.2,16.1;2.1,3.1,4.3/rA:35S1S3OO1O1NN2NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s9;s9;s6s10;s6s9;s7s11;s10;s12;s15;s16s17;s7s8;s1s19;s11;s11;s13;s14;s14;s6;s15;s16;s17;s18;s20;s20;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8565.inp" -scrdir="/scratch/" chk=000083356-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 000083356 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000578 0.000138 0.083747 0.022818 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.083753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1904.1811945007 246 564 246 82 82 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 0 298.27669999999983 AuxInfo=1/0/N:17,18,15,16,11,14,13,20,9,10,12,19,8,7,6,1;3,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,14.2,16.1;2.1,3.1,4.3/rA:35S1S3OO1O1NN2NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s9;s9;s6s10;s6s9;s7s11;s10;s12;s15;s16s17;s7s8;s1s19;s11;s11;s13;s14;s14;s6;s15;s16;s17;s18;s20;s20;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.545626 0.000000 3.443162 1.841849 0.000000 3.604533 1.606516 2.716577 0.000000 3.343788 1.637122 2.842899 2.772417 0.000000 6.449111 6.295699 5.563168 7.797773 5.719202 0.000000 3.600580 5.212678 5.855190 6.655471 4.838284 5.220030 0.000000 3.522743 3.774282 4.417387 5.287202 2.852661 4.163520 2.434018 0.000000 5.270154 6.014296 5.678201 7.613225 5.607963 2.294458 3.296064 3.312320 0.000000 4.648564 5.172621 4.510289 6.716174 5.067574 2.285295 3.813206 3.447499 1.455274 0.000000 5.321449 6.600546 6.566096 8.180824 6.226709 3.753665 2.549933 3.620290 1.508282 2.660410 0.000000 5.527982 5.406243 4.455917 6.874745 5.165234 1.400590 4.990089 3.995830 2.339257 1.441871 3.810353 0.000000 6.316981 6.617300 6.192924 8.198163 5.964106 1.401135 4.338961 3.786968 1.401807 2.284645 2.594666 2.284158 0.000000 4.926979 6.275232 6.675040 7.803699 5.708515 4.611486 1.474327 2.932571 2.603683 3.638386 1.570603 4.726102 3.454495 0.000000 3.843664 4.674230 3.931919 6.110306 5.013372 3.619619 3.934880 3.878727 2.639507 1.418660 3.356354 2.463671 3.688601 4.199559 0.000000 5.748595 5.214713 3.864193 6.494701 5.231655 2.551189 6.017605 4.819417 3.691193 2.503052 5.104535 1.410763 3.667820 5.975644 2.889844 0.000000 4.118286 4.423224 3.207084 5.657282 5.060525 4.176008 5.148979 4.698354 3.855475 2.436336 4.746075 2.797462 4.649638 5.544395 1.410504 2.475421 0.000000 5.100209 4.713622 3.166533 5.866056 5.169877 3.765803 6.065018 5.112499 4.262279 2.836253 5.463982 2.410295 4.642352 6.300669 2.474765 1.412130 1.430621 0.000000 2.853769 4.024432 4.833533 5.473555 3.527660 5.007444 1.322032 1.383271 3.546138 3.732161 3.343641 4.677908 4.414879 2.428282 3.818435 5.527299 4.794380 5.559124 0.000000 1.884556 3.347616 4.572013 4.539585 3.213469 6.241262 2.416984 2.443955 4.891119 4.776904 4.692218 5.694600 5.818143 3.797958 4.473001 6.278187 5.168922 6.028010 1.513593 0.000000 5.045990 6.636863 6.551241 8.163759 6.526714 4.420766 2.674225 4.144474 2.158959 2.824280 1.105276 4.170045 3.447783 2.175452 3.059531 5.308791 4.455287 5.401169 3.583343 4.696308 0.000000 6.416295 7.678215 7.603454 9.265819 7.225205 4.099961 3.432906 4.534398 2.148401 3.458287 1.107281 4.425454 2.796185 2.166266 4.277639 5.775674 5.638887 6.265829 4.323800 5.704933 1.776555 0.000000 7.169999 7.475783 7.169388 9.052962 6.662375 2.172103 4.797179 4.335717 2.254012 3.354445 3.002326 3.310444 1.089243 3.675455 4.740271 4.649349 5.737629 5.701579 4.979331 6.452691 3.989979 2.852243 0.000000 5.646901 7.212653 7.693844 8.696133 6.672940 5.555686 2.079716 3.930182 3.491305 4.598029 2.165607 5.730349 4.299141 1.105883 5.082239 7.002704 6.461353 7.297331 3.252639 4.442101 2.545959 2.335318 4.347642 0.000000 5.426805 6.378386 6.821069 7.908775 5.540444 4.340155 2.176084 2.693620 2.775353 3.914849 2.196953 4.720074 3.178113 1.115463 4.729398 6.005929 5.993304 6.535895 2.664878 4.119493 3.088531 2.574474 3.182387 1.788493 0.000000 7.294423 6.873544 6.073745 8.307464 6.196929 1.017945 6.131497 4.868880 3.271389 3.270353 4.683340 2.156117 2.156573 5.477602 4.549335 2.913217 4.934377 4.279072 5.848570 7.064871 5.401522 4.917166 2.552278 6.398745 5.072934 0.000000 3.463018 4.886852 4.447930 6.281804 5.325034 4.475342 3.454480 4.021490 2.979982 2.190260 3.180422 3.465228 4.256626 3.895227 1.094508 3.983993 2.179052 3.466047 3.572753 4.099645 2.586367 4.136427 5.223082 4.631441 4.641672 5.455207 0.000000 6.652875 5.786317 4.360361 6.945789 5.700163 2.899871 6.958718 5.537216 4.533020 3.501131 6.005774 2.196616 4.219700 6.851622 3.984948 1.095148 3.470317 2.185451 6.398168 7.146500 6.302511 6.595279 5.071416 7.888791 6.756616 2.874659 5.078992 0.000000 4.018333 4.496976 3.295869 5.520883 5.446292 5.269739 5.631504 5.382529 4.787420 3.430670 5.487638 3.891993 5.690658 6.211021 2.172031 3.455782 1.094879 2.184336 5.288759 5.391771 5.026248 6.405586 6.773621 7.059224 6.768179 6.024532 2.506398 4.360564 0.000000 5.645631 4.972391 3.212829 5.875334 5.608696 4.697157 7.042415 5.996777 5.355795 3.931079 6.551371 3.408520 5.679065 7.360850 3.456956 2.171455 2.187468 1.095059 6.458274 6.764592 6.447696 7.354524 6.718878 8.360037 7.590556 5.072070 4.357541 2.511474 2.501915 0.000000 2.411971 4.285294 5.535509 5.308739 4.260223 7.070248 2.508152 3.336148 5.470362 5.491122 4.978178 6.551186 6.495808 3.954679 5.115122 7.202954 5.901877 6.897509 2.145906 1.104186 4.855769 5.917922 7.065541 4.340615 4.424271 7.935981 4.536008 8.119820 6.025898 7.645976 0.000000 2.460513 3.090277 4.613759 4.100655 2.667226 6.648340 3.272412 2.617914 5.582240 5.458312 5.518599 6.176606 6.325720 4.525536 5.259749 6.675489 5.815505 6.496049 2.180492 1.104684 5.659083 6.501983 6.904636 5.187429 4.614172 7.370815 5.035415 7.432994 6.060970 7.156849 1.801557 0.000000 4.355600 4.533818 4.862601 6.082305 3.573456 3.320703 2.723337 1.020640 2.626096 3.009194 3.132179 3.419945 2.854798 2.682551 3.797880 4.432949 4.707338 4.975849 2.091188 3.388538 3.863064 3.923926 3.339506 3.734482 2.229277 4.002448 4.089735 5.097588 5.543222 5.931037 4.202167 3.632443 0.000000 3.403723 3.000368 3.786440 4.448774 1.858638 4.521488 3.327628 1.033342 4.077551 3.927198 4.573533 4.235588 4.433836 3.961737 4.224500 4.791736 4.758967 5.019189 2.090955 2.571512 5.039681 5.508438 5.032128 4.949083 3.695570 5.115594 4.481073 5.404799 5.383626 5.770483 3.609192 2.397995 1.770031 0.000000 3.285447 2.380588 1.011776 3.571249 3.126814 4.741434 5.243768 3.970137 4.762361 3.534203 5.686477 3.557682 5.335224 5.947498 2.943639 3.063606 2.266080 2.343967 4.356305 4.348333 5.652015 6.705679 6.350900 6.972758 6.148339 5.336887 3.546931 3.736618 2.550515 2.658824 5.302375 4.594572 4.288319 3.542106 0.000000 C12H15N3O3S2 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 0 298.27669999999983 AuxInfo=1/0/N:17,18,15,16,11,14,13,20,9,10,12,19,8,7,6,1;3,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,14.2,16.1;2.1,3.1,4.3/rA:35S1S3OO1O1NN2NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s9;s9;s6s10;s6s9;s7s11;s10;s12;s15;s16s17;s7s8;s1s19;s11;s11;s13;s14;s14;s6;s15;s16;s17;s18;s20;s20;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3846527 0.2399684 0.1809930 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= 11173 LenP2D= 34964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.30D-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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1650.19149765557 -1650.40424045533 -0.212742799756 -1649.16918875606 1.235051699267 -1649.83804216377 -0.668853407708 -1650.69122430773 -0.853182143960 -1650.02911656737 0.662107740359 -1650.13064807520 -0.101531507833 -1650.79645449806 -0.665806422857 -1650.54992471913 0.246529778930 -1650.83821846872 -0.288293749595 -1650.91937991040 -0.081161441673 -1650.93471756323 -0.015337652836 -1650.93479359808 -0.000076034841 -1650.93700106728 -0.002207469202 -1650.93728089113 -0.000279823849 -1650.93736326965 -0.000082378524 -1650.93738388594 -0.000020616293 -1650.93738407057 -0.000000184630 -1650.93714942384 0.000234646729 -1650.93715006098 -0.000000637135 -1650.93711738832 0.000032672654 -1650.93714963910 -0.000032250774 -1650.93715144314 -0.000001804038 -1650.93715152106 -0.000000077926 -1650.93715152480 -0.000000003742 -1650.93715152664 -0.000000001839 -1650.93715152675 -0.000000000112 -1650.93715152678 -0.000000000023 -1650.93715152677 0.000000000005 -1650.93715153 29 1.644717295184e+03 -7.694691401030e+03 2.494855759819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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= 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= 402652584 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= 810000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.83D+04 1.66D+02. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 5.85D+03 8.15D+00. 105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.26D+01 7.78D-01. 105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.94D-02 2.49D-02. 90 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.61D-05 4.44D-04. 12 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.18D-09 3.18D-06. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.59D-13 5.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.922 31.631 254.160 18.771 -11.575 172.776 2046.428 477.806 760.128 185.258 -78.969 541.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5285.700S Thu Oct 5 07:39:10 2017 -88.30621 -88.11431 -18.80310 -18.79531 -18.79318 -14.06979 -14.02044 -13.98773 -9.98802 -9.96228 -9.95845 -9.94908 -9.93468 -9.92933 -9.92717 -9.92566 -9.92446 -9.92191 -9.91976 -9.91820 -7.89655 -7.71282 -5.91671 -5.91572 -5.91249 -5.73696 -5.73258 -5.72124 -1.00072 -0.92311 -0.91793 -0.90448 -0.88257 -0.80096 -0.78607 -0.75129 -0.73143 -0.69358 -0.69052 -0.66804 -0.63979 -0.61248 -0.58805 -0.58008 -0.55700 -0.52951 -0.51839 -0.50757 -0.49448 -0.48274 -0.46337 -0.45560 -0.44414 -0.43343 -0.42104 -0.41985 -0.40815 -0.40630 -0.40218 -0.39140 -0.38763 -0.38072 -0.37062 -0.36184 -0.35651 -0.34296 -0.33485 -0.32646 -0.31785 -0.31014 -0.30028 -0.28472 -0.28135 -0.26969 -0.26714 -0.26088 -0.25582 -0.22917 -0.22454 -0.21332 -0.20714 -0.19599 -0.18198 -0.09523 -0.06818 -0.05105 -0.04037 -0.03664 -0.00535 0.00201 0.02898 0.03090 0.05977 0.07265 0.08233 0.08941 0.09718 0.10104 0.10764 0.11592 0.12182 0.12896 0.13061 0.13594 0.14014 0.14356 0.14964 0.15913 0.17147 0.17275 0.17954 0.18802 0.20248 0.21297 0.21854 0.22756 0.24609 0.24806 0.26067 0.26308 0.27437 0.28589 0.28925 0.29668 0.29967 0.30808 0.31344 0.32206 0.32676 0.33322 0.33593 0.33907 0.34993 0.35713 0.36791 0.37275 0.38252 0.39159 0.39610 0.40087 0.40499 0.42100 0.43026 0.43409 0.44519 0.45387 0.45780 0.46753 0.47662 0.48120 0.48890 0.50363 0.51075 0.52426 0.53864 0.54056 0.54933 0.55430 0.56428 0.57136 0.58038 0.58965 0.59717 0.61657 0.62373 0.63311 0.64010 0.65719 0.66813 0.67860 0.68638 0.69851 0.70847 0.71361 0.73190 0.73874 0.76282 0.78346 0.79331 0.80049 0.80890 0.82660 0.84203 0.86483 0.87047 0.89951 0.90961 0.92361 0.92825 0.93460 0.95744 0.96391 0.97287 1.00577 1.00692 1.04416 1.06174 1.07939 1.09296 1.09636 1.12419 1.13686 1.16744 1.17864 1.19518 1.20643 1.21839 1.26408 1.29323 1.30065 1.34129 1.36251 1.40236 1.44364 1.45439 1.47517 1.49644 1.55674 5.00635 5.02429 5.03509 5.13150 5.15277 5.18466 7.09164 7.35380 22.30193 22.41490 22.49796 22.55136 22.56040 22.57165 22.60107 22.62724 22.64781 22.67140 22.72650 22.77439 31.46460 31.48643 31.54591 41.36471 41.38321 41.44707 191.28020 191.58098 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 S O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.046979 1.003538 -0.562487 -0.472574 -0.553814 -0.402416 -0.060395 -0.629336 0.342795 0.123924 -0.539855 0.228485 -0.423347 -0.483775 -0.377767 -0.335210 -0.333718 -0.238875 0.320318 -0.857753 0.234756 0.213286 0.278975 0.236769 0.186363 0.313557 0.257411 0.239384 0.263376 0.249085 0.323191 0.301968 0.338126 0.372483 0.396554 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 S O O O N N N C C C C C C C C C C C C 0.046979 1.003538 -0.165933 -0.472574 -0.553814 -0.088859 -0.060395 0.081273 0.342795 0.123924 -0.091813 0.228485 -0.144372 -0.060643 -0.120356 -0.095827 -0.070342 0.010210 0.320318 -0.232594 0.00000 -3.30592092e+00 1.50832917e-01 -6.87686452e-01 3.71921677e+02 3.16309242e+01 2.54159894e+02 1.87709367e+01 -1.15749258e+01 1.72776071e+02 -14.9894 -3.3159 -0.0027 -0.0022 -0.0015 3.8267 24.9443 31.0361 48.8533 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 24.6209 31.0073 48.8137 66.7179 71.1201 86.7994 113.7511 121.6305 133.1017 140.4139 145.4849 176.0621 201.4961 224.8353 226.5107 244.7095 271.7532 285.9228 303.3410 334.2935 382.0207 404.7089 417.5433 421.4859 445.7079 457.0698 500.8292 532.3497 532.9591 542.2663 556.6554 574.6629 575.8215 632.1331 645.2851 688.6921 720.6102 749.8787 761.0851 764.5402 773.8633 783.8658 806.3116 811.8377 858.1813 861.0301 866.0704 893.7541 927.0826 932.6845 944.2070 990.0384 999.4657 1008.0487 1030.9572 1065.3085 1066.5744 1099.0476 1107.7974 1131.3698 1161.6499 1167.2787 1180.4250 1237.7829 1239.5569 1251.6014 1267.2356 1291.7151 1294.8194 1340.9553 1352.0408 1357.8709 1391.4619 1400.0831 1420.9133 1453.9894 1460.8668 1478.3247 1485.7475 1537.2012 1578.7000 1595.6326 1625.7033 1644.6117 2905.3412 2991.5030 3013.0601 3026.4125 3057.5568 3089.2146 3137.5059 3145.9097 3159.1829 3172.6619 3217.3396 3269.3980 3296.6954 3579.3901 3605.8732 5.9557 6.6173 7.7441 8.3745 6.2660 7.9192 6.5535 4.2021 7.1683 7.4217 8.7069 4.8411 7.4471 3.7522 3.7047 4.3890 9.9814 2.5929 8.3482 4.2347 2.6233 8.2469 1.7241 1.7061 2.8620 3.5702 1.7405 8.8377 2.9162 1.6628 3.6563 2.6736 2.3910 3.6304 3.7783 4.0438 6.7606 4.6141 3.9022 1.2034 1.3115 2.7289 1.4424 7.4518 2.1817 1.4707 4.6769 2.5869 3.7958 3.6807 1.5356 1.2704 2.5042 2.2396 1.8991 2.3546 1.5098 1.6059 1.2679 1.4743 1.3037 1.1983 1.2186 2.3184 1.2032 1.4395 1.3153 1.3541 1.9748 1.3381 1.7701 2.5480 4.9366 1.2957 2.3145 2.3091 1.4001 2.7361 1.1429 5.3131 6.0195 5.1794 6.6209 1.1900 1.0683 1.0630 1.0581 1.0911 1.0997 1.1036 1.0863 1.0894 1.0949 1.0996 1.0980 1.0677 1.0622 1.0903 1.0811 0.0021 0.0037 0.0109 0.0220 0.0187 0.0352 0.0500 0.0366 0.0748 0.0862 0.1086 0.0884 0.1781 0.1118 0.1120 0.1549 0.4343 0.1249 0.4526 0.2788 0.2256 0.7958 0.1771 0.1786 0.3350 0.4394 0.2572 1.4756 0.4880 0.2881 0.6675 0.5202 0.4671 0.8547 0.9269 1.1300 2.0684 1.5287 1.3318 0.4145 0.4627 0.9879 0.5525 2.8937 0.9467 0.6424 2.0669 1.2175 1.9222 1.8865 0.8066 0.7336 1.4739 1.3409 1.1893 1.5744 1.0119 1.1428 0.9168 1.1118 1.0365 0.9620 1.0004 2.0928 1.0892 1.3286 1.2445 1.3312 1.9507 1.4176 1.9064 2.7680 5.6315 1.4964 2.7533 2.8762 1.7605 3.5231 1.4865 7.3970 8.8392 7.7696 10.3098 1.8964 5.3131 5.6051 5.6595 5.8882 6.0575 6.2050 6.3004 6.3525 6.4383 6.5211 6.6964 6.7243 6.8018 8.2300 8.2819 0.7275 0.1640 0.3905 0.8170 0.1657 0.3737 8.7213 3.6470 0.8643 9.2522 15.1026 0.6266 12.9061 8.0803 5.0054 1.9705 13.6645 9.3020 19.3858 3.0065 0.7984 24.3671 30.8315 42.0586 12.3450 7.7213 31.6207 110.6288 28.6790 44.2409 6.6957 36.5585 64.9130 18.1530 13.6940 0.2679 3.0165 4.7394 7.9259 226.8036 120.6353 3.7354 26.1792 61.6555 0.9160 1.4102 0.6900 2.2529 8.1785 74.4595 11.3685 0.9167 4.4494 2.3064 12.0120 9.9764 49.4206 45.7425 10.2420 25.2632 9.5337 4.9088 1.1998 19.3512 39.5524 22.6529 10.8705 1.0704 0.8106 5.7514 37.5268 20.2852 21.3579 56.6613 15.5947 6.5573 22.9828 0.4067 7.4465 132.9184 7.5219 26.9186 4.8154 87.6599 86.6696 36.9508 6.4651 71.3468 10.6469 13.1783 1.0036 3.9531 11.4063 7.9129 1.3935 112.6301 11.7860 19.3195 100.9221 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.06 0.01 0.08 -0.04 0.06 0.08 -0.05 0.05 0.08 -0.05 0.10 0.11 -0.02 0.04 -0.26 0.04 0.11 0.03 0.00 -0.06 0.04 0.06 0.00 -0.05 0.01 0.03 -0.03 0.02 -0.04 0.03 -0.01 0.03 -0.17 0.04 0.01 -0.20 0.02 0.12 0.03 0.02 -0.04 0.09 0.02 -0.13 -0.19 0.06 -0.04 0.07 0.04 -0.19 -0.07 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