Gaussian 09 GINC-KIMIK2074 CBGUSER 000270424 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.20439999999985 0 1 AuxInfo=1/0/N:18,19,16,17,10,11,8,9,14,15,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35SO1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s2s6s8;s3s7s9;s4s6s10;s5s7s11;s6;s7;s16;s17;s8;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5900.inp" -scrdir="/scratch/" chk=000270424.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 000270424 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 16 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 8 9 12 13 14 15 12 14 16 13 15 17 10 12 20 11 13 21 14 22 23 15 24 25 18 26 27 19 28 29 30 31 32 33 34 35 1.8113 1.8113 1.2065 1.2065 1.2027 1.2027 1.4219 1.4334 1.4877 1.4219 1.4334 1.4877 1.5265 1.5284 1.1245 1.5265 1.5284 1.1245 1.5244 1.1106 1.1112 1.5244 1.1106 1.1112 1.5241 1.1155 1.1152 1.5241 1.1155 1.1152 1.0978 1.0979 1.0971 1.0978 1.0979 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 14 13 13 15 1 1 1 10 10 12 1 1 1 11 11 13 8 8 8 14 14 22 9 9 9 15 15 24 2 2 6 3 3 7 4 4 6 5 5 7 6 6 6 18 18 26 7 7 7 19 19 28 16 16 16 30 30 31 17 17 17 33 33 34 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 14 16 16 15 17 17 10 12 20 12 20 20 11 13 21 13 21 21 14 22 23 22 23 23 15 24 25 24 25 25 6 8 8 7 9 9 6 10 10 7 11 11 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 101.2084 112.7404 123.5227 123.4003 112.7404 123.5245 123.3983 109.5744 106.974 110.4163 106.3315 112.4742 110.8491 109.5749 106.9762 110.4145 106.3327 112.4741 110.8473 106.0279 111.9902 114.1526 110.3072 109.9824 104.4376 106.0274 111.9888 114.1532 110.3082 109.9833 104.437 125.3459 127.2872 107.3645 125.3481 127.2859 107.3638 124.1093 128.424 107.4574 124.1039 128.429 107.4577 111.4112 107.8745 107.984 110.6789 110.6828 108.0809 111.4112 107.8739 107.9844 110.68 110.682 108.0807 111.8576 111.8389 110.8416 107.4688 107.2764 107.3152 111.8595 111.8373 110.842 107.4688 107.2766 107.3143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 14 14 16 16 12 12 16 16 12 12 12 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 15 1 1 1 12 12 12 20 20 20 1 1 10 10 20 20 1 1 1 13 13 13 21 21 21 1 1 11 11 21 21 8 8 22 22 23 23 9 9 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 12 20 11 13 21 2 8 2 8 4 10 4 10 18 26 27 18 26 27 3 9 3 9 5 11 5 11 19 28 29 19 28 29 14 22 23 14 22 23 14 22 23 2 6 2 6 2 6 15 24 25 15 24 25 15 24 25 3 7 3 7 3 7 4 6 4 6 4 6 5 7 5 7 5 7 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -173.8674 71.262 -49.4468 -173.8696 71.2569 -49.4501 177.5681 -2.9588 4.0369 -176.4901 -178.8661 2.1604 -5.3257 175.7008 85.9588 -152.3727 -35.7869 -86.8916 34.7769 151.3626 177.5622 -2.9562 4.033 -176.4854 -178.8687 2.1658 -5.3301 175.7044 85.8372 -152.4933 -35.9078 -87.0111 34.6583 151.2438 -116.5263 123.1138 4.7043 -1.245 -121.6049 119.9856 120.2599 -0.1 -118.5095 -60.9962 119.544 -178.0262 2.514 59.4367 -120.0231 -116.5175 123.1224 4.7143 -1.2327 -121.5928 119.9991 120.2707 -0.0893 -118.4974 -60.9946 119.5369 -178.0268 2.5046 59.4366 -120.032 -179.3556 -0.4405 -57.9079 121.0071 56.765 -124.3199 -179.3579 -0.4514 -57.9117 120.9947 56.7617 -124.3318 60.7123 -59.8985 -179.6115 -59.3137 -179.9245 60.3625 -179.1207 60.2685 -59.4445 60.7028 -59.9082 -179.6192 -59.3232 -179.9342 60.3548 -179.1302 60.2588 -59.4522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 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= 11325 NPrTT= 57062 LenC2= 9801 LenP2D= 30920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.79D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00445 0.00447 0.00447 0.00458 0.00531 0.00677 0.00742 0.00775 0.00846 0.01123 0.01148 0.01237 0.01626 0.01945 0.03216 0.03752 0.03947 0.04276 0.04280 0.04447 0.04492 0.05043 0.05352 0.05407 0.05471 0.05580 0.05581 0.05760 0.05760 0.06021 0.06097 0.07196 0.07437 0.08551 0.08564 0.09328 0.09395 0.09486 0.09917 0.12581 0.12712 0.13632 0.15182 0.15788 0.15988 0.16000 0.16000 0.16008 0.16012 0.18732 0.21736 0.22023 0.22085 0.22131 0.24536 0.24712 0.24966 0.24990 0.24999 0.25110 0.25203 0.25655 0.26119 0.27288 0.28724 0.28890 0.29214 0.29381 0.29792 0.29909 0.29977 0.31117 0.31347 0.31903 0.32024 0.32043 0.32054 0.32357 0.32468 0.32540 0.32577 0.32754 0.33699 0.33864 0.33918 0.33923 0.33927 0.34003 0.34010 0.34441 0.38078 0.38857 0.40835 0.41066 0.79362 1.01310 1.01769 1.03505 RFO step: Lambda=-1.13402722D-06. 1 2 3 0.00151200 0.00000186 0.00000000 0.00000145 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.60690 3.60842 2.37697 2.37744 2.36614 2.36595 2.66399 2.67946 2.79072 2.66326 2.67974 2.79098 2.91573 2.89729 2.08376 2.91553 2.89743 2.08341 2.89717 2.08415 2.08674 2.89733 2.08417 2.08667 2.91423 2.08555 2.08563 2.91400 2.08549 2.08576 2.08524 2.08515 2.08725 2.08527 2.08502 2.08730 1.72741 1.97633 2.15334 2.15320 1.97619 2.15232 2.15436 1.93639 1.92493 1.84160 1.84137 1.99263 1.92825 1.93391 1.92429 1.84221 1.84092 1.99421 1.92958 1.84041 1.96175 1.98281 1.91386 1.89878 1.86539 1.84072 1.96170 1.98264 1.91308 1.89937 1.86548 2.17332 2.22498 1.88488 2.17211 2.22566 1.88542 2.17094 2.23050 1.88174 2.17109 2.23055 1.88152 1.95361 1.86778 1.86955 1.93114 1.93045 1.90905 1.95381 1.86681 1.87036 1.93229 1.92948 1.90883 1.93552 1.93533 1.91408 1.90205 1.88756 1.88804 1.93633 1.93463 1.91398 1.90209 1.88767 1.88788 -2.98735 1.26200 -0.82064 -3.01305 1.23875 -0.84549 3.13669 -0.00342 0.02094 -3.11916 3.13541 -0.00245 -0.03203 3.11330 1.54013 -2.62453 -0.57870 -1.57302 0.54550 2.59133 3.13805 -0.00337 0.02278 -3.11864 3.13706 0.00285 -0.03089 3.11809 1.51037 -2.65340 -0.60791 -1.60223 0.51718 2.56267 -2.09348 2.10525 -0.01576 -0.00886 -2.09331 2.06887 2.11168 0.02723 -2.09378 -1.04014 2.09991 -3.13234 0.00771 0.98909 -2.15405 -2.08304 2.11647 -0.00448 -0.00077 -2.08444 2.07779 2.12206 0.03840 -2.08255 -1.05034 2.09107 -3.13898 0.00243 0.98003 -2.16174 -3.13055 0.00714 -1.01462 2.12307 1.01983 -2.12566 -3.13500 -0.00112 -1.01938 2.11450 1.01507 -2.13423 1.06282 -1.05285 -3.13684 -1.01875 -3.13442 1.06477 -3.13703 1.03049 -1.05350 1.06351 -1.05228 -3.13558 -1.01773 -3.13352 1.06637 -3.13584 1.03156 -1.05174 0.00004 0.00008 0.00011 0.00014 0.00017 0.00016 -0.00005 -0.00006 0.00000 -0.00006 -0.00005 0.00000 -0.00001 0.00008 0.00006 -0.00002 0.00010 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00006 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00007 0.00002 0.00005 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00007 0.00004 0.00001 -0.00003 -0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00005 0.00001 0.00008 -0.00004 0.00008 -0.00004 0.00006 0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00007 -0.00001 0.00007 -0.00001 0.00009 -0.00003 0.00009 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00007 0.00005 -0.00007 0.00005 -0.00007 0.00005 -0.00004 0.00002 0.00001 -0.00006 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00006 0.00003 -0.00004 0.00004 -0.00006 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00007 0.00005 -0.00008 0.00004 -0.00008 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00078 -0.00085 -0.00010 -0.00013 0.00001 0.00002 -0.00011 -0.00011 0.00008 -0.00007 -0.00015 0.00005 0.00007 -0.00016 0.00048 0.00006 -0.00014 0.00048 -0.00020 0.00003 -0.00003 -0.00020 0.00000 0.00000 0.00002 0.00012 0.00015 0.00003 0.00012 0.00014 -0.00016 -0.00015 -0.00012 -0.00016 -0.00013 -0.00012 0.00018 -0.00005 0.00009 -0.00003 -0.00003 0.00013 -0.00009 0.00027 0.00001 -0.00018 -0.00012 -0.00015 0.00017 0.00032 0.00009 -0.00019 -0.00010 -0.00023 0.00013 0.00004 -0.00023 0.00004 -0.00019 0.00023 0.00011 0.00003 -0.00012 -0.00002 -0.00018 0.00018 0.00011 0.00007 -0.00018 0.00010 0.00009 -0.00016 0.00007 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00013 -0.00001 -0.00014 -0.00002 0.00007 0.00023 -0.00014 0.00005 -0.00020 -0.00008 0.00013 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0.00000 0.00136 -0.00046 -0.00628 -0.00605 -0.00627 -0.00577 -0.00554 -0.00576 -0.00025 -0.00033 -0.00058 -0.00047 -0.00056 -0.00081 -0.00028 -0.00037 -0.00062 -0.00117 0.00028 -0.00073 0.00072 -0.00119 0.00027 0.00170 0.00193 0.00177 0.00115 0.00139 0.00123 0.00166 0.00189 0.00173 -0.00209 -0.00188 -0.00139 -0.00119 -0.00218 -0.00198 -0.00034 0.00008 -0.00010 0.00031 -0.00017 0.00025 -0.00265 -0.00075 -0.00272 -0.00082 -0.00277 -0.00087 0.00009 0.00009 0.00011 -0.00024 -0.00024 -0.00022 0.00047 0.00048 0.00050 0.00058 0.00058 0.00062 0.00034 0.00034 0.00038 0.00106 0.00105 0.00110 0.00066 0.00077 0.00020 0.00022 0.00018 0.00017 -0.00012 -0.00020 0.00006 -0.00015 -0.00016 0.00007 -0.00007 0.00018 0.00000 -0.00008 0.00018 0.00001 0.00012 -0.00001 -0.00003 0.00012 0.00000 -0.00005 0.00003 0.00006 0.00001 0.00004 0.00005 0.00003 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00014 -0.00011 0.00006 0.00005 -0.00013 0.00000 0.00013 -0.00006 0.00000 -0.00017 -0.00017 0.00026 0.00016 -0.00013 -0.00011 -0.00024 -0.00020 0.00040 0.00028 0.00001 -0.00001 0.00003 -0.00020 -0.00002 0.00018 0.00003 -0.00009 0.00007 -0.00039 0.00020 0.00017 -0.00021 0.00004 0.00017 -0.00026 0.00005 0.00021 -0.00018 0.00009 0.00009 -0.00017 0.00011 0.00009 0.00004 0.00020 0.00020 -0.00009 -0.00017 -0.00017 0.00007 0.00011 0.00026 -0.00003 -0.00023 -0.00017 -0.00003 -0.00005 -0.00007 0.00007 0.00004 0.00003 0.00001 -0.00010 -0.00009 0.00008 0.00005 0.00006 0.00024 0.00050 0.00041 0.00059 0.00098 0.00084 0.00293 -0.00130 0.00279 -0.00145 0.00216 0.00043 0.00231 0.00057 -0.00136 -0.00132 -0.00131 -0.00151 -0.00147 -0.00147 0.00283 0.00048 0.00273 0.00038 0.00388 -0.00097 0.00398 -0.00087 -0.00282 -0.00274 -0.00275 -0.00293 -0.00284 -0.00286 -0.00118 -0.00093 -0.00118 -0.00131 -0.00107 -0.00132 -0.00108 -0.00084 -0.00109 -0.00298 0.00142 -0.00280 0.00160 -0.00309 0.00130 -0.00042 0.00009 -0.00011 -0.00074 -0.00023 -0.00043 -0.00029 0.00022 0.00002 -0.00257 -0.00013 -0.00224 0.00020 -0.00276 -0.00032 -0.00120 0.00061 -0.00132 0.00049 -0.00123 0.00058 -0.00403 0.00103 -0.00433 0.00073 -0.00424 0.00083 0.00009 0.00005 0.00008 -0.00013 -0.00017 -0.00014 0.00026 0.00022 0.00026 0.00039 0.00035 0.00039 0.00022 0.00018 0.00022 0.00060 0.00056 0.00061 3.60756 3.60919 2.37716 2.37766 2.36632 2.36612 2.66387 2.67926 2.79078 2.66310 2.67958 2.79105 2.91566 2.89746 2.08376 2.91545 2.89761 2.08342 2.89729 2.08413 2.08671 2.89745 2.08417 2.08662 2.91426 2.08560 2.08565 2.91404 2.08553 2.08578 2.08527 2.08516 2.08726 2.08529 2.08502 2.08731 1.72726 1.97622 2.15341 2.15325 1.97606 2.15232 2.15449 1.93633 1.92493 1.84143 1.84120 1.99289 1.92841 1.93378 1.92417 1.84197 1.84072 1.99461 1.92986 1.84042 1.96174 1.98284 1.91366 1.89876 1.86557 1.84075 1.96161 1.98271 1.91269 1.89957 1.86564 2.17311 2.22503 1.88504 2.17184 2.22572 1.88562 2.17075 2.23059 1.88184 2.17092 2.23065 1.88161 1.95366 1.86798 1.86975 1.93104 1.93029 1.90888 1.95388 1.86691 1.87062 1.93226 1.92925 1.90866 1.93550 1.93528 1.91401 1.90212 1.88760 1.88807 1.93633 1.93453 1.91389 1.90217 1.88772 1.88794 -2.98711 1.26250 -0.82023 -3.01246 1.23973 -0.84465 3.13962 -0.00472 0.02373 -3.12061 3.13757 -0.00201 -0.02972 3.11388 1.53878 -2.62585 -0.58001 -1.57453 0.54403 2.58986 3.14088 -0.00289 0.02551 -3.11825 3.14094 0.00188 -0.02691 3.11721 1.50756 -2.65614 -0.61066 -1.60515 0.51434 2.55981 -2.09466 2.10432 -0.01693 -0.01017 -2.09438 2.06755 2.11060 0.02639 -2.09486 -1.04311 2.10133 -3.13514 0.00931 0.98599 -2.15275 -2.08346 2.11656 -0.00459 -0.00151 -2.08468 2.07736 2.12178 0.03861 -2.08254 -1.05291 2.09094 -3.14122 0.00263 0.97727 -2.16206 -3.13175 0.00775 -1.01594 2.12356 1.01860 -2.12508 -3.13904 -0.00009 -1.02372 2.11523 1.01083 -2.13341 1.06291 -1.05280 -3.13676 -1.01888 -3.13459 1.06464 -3.13676 1.03071 -1.05325 1.06389 -1.05193 -3.13519 -1.01751 -3.13334 1.06659 -3.13523 1.03213 -1.05113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000040 0.006399 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.143041e-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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 8 9 12 13 14 15 12 14 16 13 15 17 10 12 20 11 13 21 14 22 23 15 24 25 18 26 27 19 28 29 30 31 32 33 34 35 1.9087 1.9095 1.2578 1.2581 1.2521 1.252 1.4097 1.4179 1.4768 1.4093 1.4181 1.4769 1.5429 1.5332 1.1027 1.5428 1.5333 1.1025 1.5331 1.1029 1.1043 1.5332 1.1029 1.1042 1.5421 1.1036 1.1037 1.542 1.1036 1.1037 1.1035 1.1034 1.1045 1.1035 1.1033 1.1046 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 12 12 14 13 13 15 1 1 1 10 10 12 1 1 1 11 11 13 8 8 8 14 14 22 9 9 9 15 15 24 2 2 6 3 3 7 4 4 6 5 5 7 6 6 6 18 18 26 7 7 7 19 19 28 16 16 16 30 30 31 17 17 17 33 33 34 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 14 16 16 15 17 17 10 12 20 12 20 20 11 13 21 13 21 21 14 22 23 22 23 23 15 24 25 24 25 25 6 8 8 7 9 9 6 10 10 7 11 11 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 98.973 113.2356 123.3775 123.3694 113.2276 123.3186 123.4356 110.947 110.2902 105.5161 105.5028 114.1693 110.4806 110.8047 110.2535 105.5506 105.4769 114.2597 110.5568 105.4476 112.4002 113.6066 109.6561 108.792 106.8793 105.4655 112.3973 113.597 109.6113 108.826 106.884 124.5223 127.4822 107.9954 124.4525 127.5211 108.0264 124.3855 127.7982 107.8159 124.3942 127.8009 107.8033 111.9337 107.0159 107.1173 110.6462 110.6068 109.3807 111.9449 106.9601 107.1638 110.7118 110.551 109.3678 110.8973 110.8861 109.6685 108.9796 108.1493 108.1766 110.9433 110.8459 109.6632 108.9818 108.1556 108.1675 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 14 14 16 16 12 12 16 16 12 12 12 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 15 1 1 1 12 12 12 20 20 20 1 1 10 10 20 20 1 1 1 13 13 13 21 21 21 1 1 11 11 21 21 8 8 22 22 23 23 9 9 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 12 20 11 13 21 2 8 2 8 4 10 4 10 18 26 27 18 26 27 3 9 3 9 5 11 5 11 19 28 29 19 28 29 14 22 23 14 22 23 14 22 23 2 6 2 6 2 6 15 24 25 15 24 25 15 24 25 3 7 3 7 3 7 4 6 4 6 4 6 5 7 5 7 5 7 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -171.1627 72.3075 -47.0193 -172.6351 70.975 -48.4432 179.719 -0.1958 1.1998 -178.7149 179.6457 -0.1401 -1.835 178.3791 88.2432 -150.3746 -33.1572 -90.1274 31.2548 148.4722 179.7969 -0.1931 1.3053 -178.6847 179.7405 0.1636 -1.7699 178.6532 86.5381 -152.0285 -34.8308 -91.8009 29.6325 146.8303 -119.9478 120.622 -0.9027 -0.5076 -119.9378 118.5375 120.9904 1.5601 -119.9646 -59.5956 120.3159 -179.4697 0.4418 56.6704 -123.4181 -119.3495 121.2651 -0.2564 -0.0443 -119.4298 119.0488 121.5853 2.1999 -119.3216 -60.1801 119.8096 -179.8503 0.1394 56.1517 -123.8587 -179.3671 0.4093 -58.1336 121.6427 58.4321 -121.7916 -179.6225 -0.0643 -58.4063 121.1519 58.1594 -122.2825 60.8949 -60.3239 -179.7279 -58.3702 -179.589 61.007 -179.7385 59.0427 -60.3613 60.9344 -60.291 -179.6553 -58.3118 -179.5373 61.0985 -179.6703 59.1042 -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 = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.20439999999985 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7.104836 4.494063 7.091534 5.478399 5.040969 2.416408 7.022243 6.367018 0.000000 2.773028 4.960868 4.405860 7.633654 2.835354 6.185724 3.133583 4.539926 2.227903 5.623166 1.104218 5.066445 3.223450 6.526607 2.159317 7.205938 4.480576 7.151274 4.978079 4.788515 2.995566 6.350647 5.425754 1.772875 0.000000 5.851962 3.911032 7.190458 2.603002 10.376548 2.086328 8.834803 4.425593 6.722780 4.100669 7.976543 3.360292 7.475178 2.652148 9.169436 1.103623 9.970959 2.190067 10.476804 5.068615 6.104341 4.598326 4.772644 8.142349 8.158736 0.000000 5.393395 2.620252 6.388354 3.901532 9.355337 2.087683 7.886387 4.102241 5.776378 4.429004 6.982701 2.657302 6.573362 3.362789 8.170530 1.103669 9.055526 2.189602 9.792880 4.612183 4.951088 5.042159 5.215876 6.976480 7.338581 1.801239 0.000000 5.842348 7.232148 3.916953 10.345320 2.591344 8.838441 2.085697 6.700989 4.427734 7.932002 4.096951 7.487419 3.364125 9.144671 2.645843 9.994113 1.103592 10.547214 2.190769 6.068913 5.080794 8.069613 8.114618 4.594125 4.766691 10.816757 9.797126 0.000000 5.403340 6.411594 2.632361 9.324554 3.893571 7.879783 2.088457 5.763925 4.105994 6.953267 4.426230 6.577144 2.664575 8.146504 3.358385 9.057652 1.103735 9.836578 2.188835 4.926184 4.615313 6.923898 7.318271 5.028125 5.221136 9.774578 8.822816 1.801124 0.000000 5.383594 4.289714 7.754268 3.214118 9.876716 2.784334 8.832352 4.733597 6.500014 4.440913 7.386602 3.795670 7.644775 3.216530 8.791109 2.193129 10.160310 1.103463 10.619878 5.719801 6.017934 5.332674 4.594074 7.469596 7.274444 2.533313 3.108315 10.904361 10.233234 0.000000 4.871850 3.155323 7.011120 4.326305 8.791436 2.779733 7.877396 4.424811 5.508993 4.736763 6.293915 3.184457 6.759410 3.815993 7.737210 2.192948 9.257492 1.103412 9.938361 5.312788 4.839358 5.711534 5.042593 6.173124 6.333227 3.108477 2.536754 9.888109 9.323070 1.796423 0.000000 6.425048 4.383347 8.330456 4.419679 10.521395 3.447723 9.461874 5.623411 7.129789 5.632075 8.027113 4.319547 8.257947 4.340475 9.434155 2.178257 10.786285 1.104527 11.453511 6.451537 6.406087 6.451409 6.026522 7.909177 8.099243 2.532003 2.527262 11.465537 10.747205 1.787991 1.788258 0.000000 5.350859 7.744682 4.256467 9.772193 3.258762 8.772213 2.785527 6.424361 4.725025 7.275765 4.456457 7.601599 3.777469 8.697930 3.240347 10.116963 2.193613 10.622201 1.103475 5.927664 5.713617 7.319228 7.170357 5.353535 4.616765 10.836673 10.190934 2.534525 3.108198 10.728560 10.067845 11.655670 0.000000 4.854976 6.974932 3.109703 8.675456 4.357279 7.795817 2.779024 5.430065 4.413198 6.185076 4.748467 6.697048 3.161245 7.632411 3.833698 9.183393 2.192284 9.905821 1.103347 4.743178 5.293268 6.025606 6.244786 5.718463 5.071070 9.787710 9.249175 3.108529 2.535575 10.034177 9.501751 10.938869 1.796405 0.000000 6.407942 8.321608 4.357863 10.418516 4.443715 9.402273 3.447853 7.066435 5.617280 7.929898 5.640366 8.218100 4.306939 9.344994 4.353126 10.738485 2.178100 11.450932 1.104551 6.328417 6.444702 7.773215 8.014316 6.457827 6.044420 11.388103 10.702554 2.533382 2.525624 11.648348 10.971862 12.455026 1.788091 1.788123 0.000000 0.8077913 0.1579651 0.1478011 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= 221 221 221 221 221 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 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= 11325 NPrTT= 57062 LenC2= 9685 LenP2D= 30458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.77D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1273.71035242743 -1273.37368069847 0.336671728960 -1274.06440791982 -0.690727221348 -1274.18895726813 -0.124549348312 -1274.20470743801 -0.015750169879 -1274.21112483763 -0.006417399625 -1274.21129679888 -0.000171961251 -1274.21130721757 -0.000010418687 -1274.21131008676 -0.000002869187 -1274.21151435552 -0.000204268766 -1274.21151477551 -0.000000419986 -1274.21151473018 0.000000045326 -1274.21151507085 -0.000000340671 -1274.21151510564 -0.000000034788 -1274.21151510607 -0.000000000424 -1274.21151510617 -0.000000000100 -1274.21151510621 -0.000000000041 -1274.21151511 17 1.270033831345e+03 -6.231622285367e+03 2.068024632238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03026073e-03 -1.89877877e-02 1.53727098e-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 16 8 8 8 8 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 1 0.001362700 0.005151121 -0.041456089 -0.015012731 -0.065531825 0.034502097 0.012426912 0.054960267 0.050240825 0.061938250 0.036461701 -0.021409629 -0.060285252 -0.029692295 -0.033234712 -0.000819823 -0.002205078 -0.001237084 0.000834374 0.002352974 -0.000474837 0.003678813 0.013888509 0.024768366 -0.005337509 -0.019764767 0.020437498 -0.002114981 0.014395989 -0.003837724 0.002504887 -0.013071889 -0.007034408 0.028877015 0.066057480 -0.023431647 -0.026821802 -0.057924318 -0.040689563 -0.052492127 -0.038241113 0.024643624 0.050715216 0.030712201 0.036217323 -0.001885698 0.007649979 0.009998448 0.001257508 -0.009909116 0.007957299 0.001408178 -0.004980971 -0.006929209 -0.000984381 0.006687253 -0.005604381 0.006391392 -0.007339690 -0.010061416 -0.005751524 0.009732348 -0.008425962 0.002999600 -0.004043903 0.000174584 0.002224748 -0.003249782 0.002894357 -0.003078208 0.003918379 0.000980065 -0.002388467 0.002477280 0.003479822 -0.006405231 -0.002837782 -0.001853414 -0.000916347 0.004126530 -0.005694771 0.006480971 0.003206206 -0.000741281 0.001289287 -0.002610258 -0.006470252 0.000901358 0.003870194 -0.002465803 -0.003927957 -0.002316546 0.000951146 0.004349161 -0.002018668 0.002648287 -0.000731618 -0.003111661 -0.003407801 0.003807777 0.001904458 0.001754517 -0.004494490 0.001296794 0.002811726 0.066057480 0.021597274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1274.23624255290 -1274.23675247844 -0.000509925540 -1274.23673744142 0.000015037018 -1274.23675742687 -0.000019985452 -1274.23675791251 -0.000000485639 -1274.23690791723 -0.000150004717 -1274.23690837705 -0.000000459821 -1274.23690805309 0.000000323958 -1274.23690853536 -0.000000482268 -1274.23690854114 -0.000000005779 -1274.23690854159 -0.000000000457 -1274.23690854181 -0.000000000214 -1274.23690854179 0.000000000018 -1274.23690854 13 1.269129770431e+03 -6.169432493120e+03 2.037425211904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.109079 -18.775140 -18.774575 -18.772911 -18.772505 -14.072009 -14.071568 -10.034977 -10.034420 -10.034098 -10.033670 -9.965827 -9.965209 -9.952284 -9.951942 -9.941547 -9.941150 -9.900258 -9.900013 -7.709482 -5.733113 -5.728827 -5.717721 -0.995946 -0.995224 -0.976581 -0.975953 -0.894563 -0.894101 -0.787399 -0.768533 -0.715452 -0.694965 -0.677089 -0.646770 -0.621358 -0.600935 -0.594899 -0.576418 -0.565824 -0.506516 -0.497016 -0.477051 -0.457674 -0.445693 -0.444088 -0.431739 -0.429811 -0.412702 -0.403074 -0.401935 -0.397929 -0.394873 -0.393097 -0.385859 -0.385217 -0.375184 -0.371668 -0.361864 -0.359118 -0.350353 -0.343055 -0.341555 -0.338455 -0.323977 -0.321720 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74109 1.22728 0.97870 1.00743 1.07953 0.89035 1.79776 1.80256 1.79350 0.21146 0.21050 0.21260 0.68524 0.74956 0.62492 0.59601 0.69224 0.52896 1.13252 0.85916 0.97487 0.85926 1.29936 1.04899 1.02776 0.43112 0.25663 0.33813 1.13252 0.85916 0.97469 0.85998 1.30228 1.04202 1.03204 0.43305 0.29271 0.30055 1.13254 0.85914 0.97856 0.85254 1.12720 1.18238 1.06279 0.27339 0.36771 0.36848 1.13254 0.85914 0.97862 0.85243 1.13278 1.13311 1.10643 0.27754 0.36819 0.36362 1.15929 0.83090 0.83557 0.69283 0.98010 1.01046 1.07847 0.08530 0.15375 0.35145 1.15929 0.83090 0.83555 0.69307 0.98014 1.03956 1.04936 0.08594 0.24156 0.26271 1.17432 0.81401 0.70606 0.82386 0.89785 0.85682 0.86394 0.14600 0.09390 0.16703 1.17432 0.81401 0.70626 0.82275 0.88666 0.85782 0.87352 0.13574 0.14044 0.13055 1.17421 0.81417 0.72241 0.67210 0.84100 0.91373 0.94396 0.06037 0.16072 0.23456 1.17421 0.81417 0.72243 0.67223 0.84167 0.92601 0.93109 0.06335 0.18961 0.20248 1.17459 0.81407 0.79635 0.21101 0.85592 0.85505 0.75780 0.05181 0.06843 0.12791 1.17459 0.81407 0.79628 0.21200 0.85777 0.81724 0.79390 0.05183 0.09668 0.09776 1.17460 0.81412 0.79684 0.24162 0.91213 0.80871 0.74516 0.06783 0.10396 0.14793 1.17460 0.81412 0.79691 0.24141 0.91315 0.78204 0.77066 0.06999 0.12262 0.12757 1.17431 0.81431 0.73650 0.62729 0.81636 0.90262 0.91968 0.09420 0.11191 0.13615 1.17431 0.81431 0.73650 0.62740 0.81281 0.90044 0.92536 0.09792 0.09663 0.14794 1.17424 0.81440 0.72693 0.67998 0.92319 0.89904 0.88995 0.20898 0.17674 0.16790 1.17424 0.81440 0.72694 0.67996 0.92709 0.87593 0.90927 0.21391 0.14493 0.19445 0.49817 0.11878 0.49861 0.11949 0.50510 0.21727 0.50375 0.22177 0.50506 0.21710 0.50373 0.22169 0.50949 0.24507 0.50965 0.24633 0.50938 0.24479 0.50973 0.24636 0.50935 0.25266 0.50942 0.25150 0.50850 0.26659 0.50937 0.25369 0.50942 0.25048 0.50848 0.26658 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 O O O O 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 H 0.170289 -0.227824 -0.228992 -0.204731 -0.204404 -0.178134 -0.178070 -0.543785 -0.542070 -0.537234 -0.537256 0.287054 0.287855 0.187111 0.186947 -0.333309 -0.333597 -0.661362 -0.661133 0.383054 0.381897 0.277624 0.274482 0.277847 0.274578 0.245439 0.244014 0.245835 0.243912 0.237987 0.239081 0.224905 0.236950 0.240104 0.224937 0.00000 -1.62489544e-02 -1.92512857e-02 1.36107932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0413 -0.0489 0.3460 0.3518 -124.7851 -123.5897 -123.5701 -16.6016 -2.2589 -0.4916 -0.8035 0.3919 0.4116 -16.6016 -2.2589 -0.4916 -3.0765 -4.5930 82.2103 -8.9537 -10.9475 103.7918 12.9491 3.6563 34.1353 30.3228 -7779.7490 -1272.8963 -675.2618 -1007.4636 -241.4398 -393.3418 -46.5738 -155.0459 -59.6535 -1744.4007 -1436.3347 -342.2774 -67.4619 -65.8018 -114.7131 0 -1274.2369085 7.218E-9 1.104E-4 -0.5973514,0.2913738,0.3059775,-12.3428535,-1.6794066,-0.3655009 C01 [X(C12H16N2O4S1)] -0.016249 -0.0192513 0.1361079 @ 0.000009898 0.000035208 -0.000054180 -0.000027720 -0.000012115 0.000216836 -0.000001545 -0.000001673 0.000213334 0.000166253 0.000016406 -0.000121425 -0.000142352 0.000092079 -0.000206032 -0.000017698 0.000036175 0.000037099 0.000014243 0.000023187 -0.000026493 -0.000025980 0.000122768 0.000062807 0.000009881 -0.000177354 0.000062254 -0.000010929 -0.000056796 -0.000090131 0.000018920 0.000181465 -0.000165928 0.000160474 -0.000108061 -0.000454614 -0.000151550 0.000141120 -0.000403134 -0.000177907 0.000007061 0.000282556 0.000148105 -0.000296633 0.000476501 -0.000048291 0.000019748 -0.000026242 0.000054156 0.000005525 -0.000032992 -0.000005034 -0.000022956 -0.000009752 0.000008695 0.000046858 -0.000014366 -0.000057461 0.000016418 0.000030460 0.000076134 -0.000011069 0.000019058 0.000025722 -0.000008882 0.000024680 0.000001990 -0.000007482 0.000005100 -0.000052564 0.000004906 0.000052577 0.000028695 -0.000021566 0.000011998 0.000033189 0.000013289 0.000018539 0.000021311 -0.000011978 0.000035178 -0.000024514 -0.000019921 0.000000414 -0.000031309 0.000008827 0.000032370 0.000001429 -0.000006133 0.000010809 0.000009962 0.000007640 0.000010125 -0.000011131 0.000008483 0.000007919 -0.000003770 0.000002252 0.000003083 -0.000009728 -0.000016778 -0.000004729 0.000010426 -0.000010017 -0.000003679 268.20439999999985 AuxInfo=1/0/N:18,19,16,17,10,11,8,9,14,15,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35SO1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s2s6s8;s3s7s9;s4s6s10;s5s7s11;s6;s7;s16;s17;s8;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000270424 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:18,19,16,17,10,11,8,9,14,15,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35SO1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s2s6s8;s3s7s9;s4s6s10;s5s7s11;s6;s7;s16;s17;s8;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24565.inp" -scrdir="/scratch/" chk=000270424-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 000270424 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 16 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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| 0.000574 0.000130 0.075486 0.029101 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.400048e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1588.6406094418 230 532 230 75 75 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 0 268.20439999999985 AuxInfo=1/0/N:18,19,16,17,10,11,8,9,14,15,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35SO1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s2s6s8;s3s7s9;s4s6s10;s5s7s11;s6;s7;s16;s17;s8;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.340205 0.000000 3.345402 4.117940 0.000000 4.988287 4.685605 6.717019 0.000000 4.978893 6.757282 4.685002 9.927080 0.000000 3.787585 2.362058 5.291165 2.362954 8.367037 0.000000 3.783014 5.316600 2.361173 8.345007 2.363096 6.821004 0.000000 1.908688 2.505955 3.196824 3.672253 6.416852 2.381894 4.693275 0.000000 1.909496 3.219675 2.506657 6.431597 3.672408 4.714377 2.382115 2.902787 0.000000 2.851218 3.677546 4.418590 2.504244 7.650397 2.385604 5.969783 1.542940 4.314193 0.000000 2.849433 4.453143 3.677552 7.677450 2.504264 6.004839 2.385603 4.314955 1.542832 5.607661 0.000000 2.832543 1.257836 4.052811 3.551280 7.058359 1.409724 5.483601 1.533178 3.387398 2.448649 4.740848 0.000000 2.832675 4.067977 1.258087 7.038274 3.550912 5.478524 1.409335 3.369268 1.533252 4.713554 2.448202 4.147258 0.000000 3.863585 3.558778 5.534443 1.252109 8.742743 1.417907 7.135031 2.447703 5.204610 1.533116 6.493192 2.361130 5.815839 0.000000 3.856385 5.570209 3.558398 8.742987 1.252008 7.154130 1.418058 5.191398 2.447975 6.469939 1.533203 5.833787 2.360822 7.542750 0.000000 5.068507 2.941720 6.524672 2.944352 9.432172 1.476785 7.999597 3.809228 5.810735 3.812662 7.003123 2.541435 6.677310 2.548497 8.244106 0.000000 5.063179 6.546078 2.939036 9.388339 2.946041 7.985715 1.476923 5.781370 3.809219 6.952803 3.813230 6.673666 2.540515 8.206950 2.549543 9.202846 0.000000 5.355267 3.597003 7.391459 3.634733 9.610927 2.502097 8.513073 4.585295 6.176080 4.593728 7.111096 3.365820 7.303199 3.388285 8.505688 1.542146 9.837780 0.000000 5.335942 7.380803 3.567192 9.515569 3.662996 8.456175 2.502274 6.111184 4.577937 7.015727 4.603678 7.263184 3.350089 8.421202 3.403994 9.793402 1.542023 10.440166 0.000000 2.446431 2.852425 2.302649 4.417489 6.196833 3.151819 4.190379 1.102677 2.865546 2.233776 4.372000 2.179353 2.816593 3.240366 4.961650 4.512511 5.095112 5.469277 5.452943 0.000000 2.447535 2.338103 2.851620 6.228643 4.423244 4.227162 3.155361 2.879179 1.102493 4.388059 2.234632 2.849200 2.180246 4.991458 3.245321 5.139251 4.515696 5.533553 5.460883 2.888754 0.000000 3.614965 4.400180 4.451684 2.847713 8.108506 3.136548 6.239595 2.212228 4.918498 1.102884 6.269419 3.218268 4.995213 2.168943 6.934318 4.497982 7.026631 5.469747 6.959213 2.414892 5.049095 0.000000 2.776692 4.401062 4.938277 2.836257 7.606105 3.129975 6.155354 2.228146 4.541037 1.104255 5.623510 3.220342 5.045949 2.158827 6.504213 4.475287 7.162197 4.958100 7.067851 2.998309 4.802885 1.772840 0.000000 3.618244 4.501471 4.395445 8.161186 2.848520 6.297733 3.132864 4.931478 2.212106 6.286661 1.102898 5.039353 3.214245 6.980252 2.168455 7.104835 4.494064 7.091534 5.478399 5.040969 2.416408 7.022244 6.367018 0.000000 2.773029 4.960867 4.405860 7.633654 2.835355 6.185724 3.133584 4.539925 2.227903 5.623166 1.104218 5.066444 3.223451 6.526606 2.159317 7.205938 4.480577 7.151274 4.978080 4.788514 2.995565 6.350648 5.425754 1.772875 0.000000 5.851962 3.911033 7.190458 2.603003 10.376548 2.086328 8.834803 4.425593 6.722780 4.100670 7.976543 3.360292 7.475178 2.652148 9.169436 1.103623 9.970960 2.190067 10.476805 5.068615 6.104341 4.598326 4.772643 8.142349 8.158736 0.000000 5.393395 2.620252 6.388354 3.901533 9.355337 2.087684 7.886387 4.102241 5.776379 4.429004 6.982701 2.657302 6.573363 3.362790 8.170531 1.103669 9.055527 2.189602 9.792881 4.612183 4.951088 5.042160 5.215876 6.976480 7.338581 1.801240 0.000000 5.842348 7.232147 3.916953 10.345319 2.591344 8.838441 2.085697 6.700988 4.427733 7.932001 4.096951 7.487419 3.364124 9.144670 2.645843 9.994112 1.103591 10.547214 2.190769 6.068912 5.080794 8.069613 8.114617 4.594125 4.766692 10.816757 9.797125 0.000000 5.403339 6.411593 2.632362 9.324553 3.893571 7.879783 2.088456 5.763924 4.105993 6.953266 4.426229 6.577144 2.664575 8.146504 3.358384 9.057651 1.103735 9.836578 2.188835 4.926184 4.615313 6.923898 7.318271 5.028125 5.221136 9.774578 8.822816 1.801123 0.000000 5.383594 4.289714 7.754268 3.214118 9.876717 2.784334 8.832353 4.733597 6.500015 4.440914 7.386602 3.795670 7.644776 3.216531 8.791110 2.193129 10.160311 1.103462 10.619879 5.719801 6.017934 5.332675 4.594074 7.469596 7.274444 2.533312 3.108315 10.904360 10.233234 0.000000 4.871850 3.155323 7.011119 4.326304 8.791436 2.779734 7.877396 4.424811 5.508993 4.736763 6.293915 3.184457 6.759410 3.815994 7.737210 2.192949 9.257492 1.103412 9.938362 5.312788 4.839358 5.711534 5.042593 6.173124 6.333227 3.108477 2.536755 9.888109 9.323070 1.796423 0.000000 6.425048 4.383347 8.330456 4.419679 10.521396 3.447724 9.461874 5.623412 7.129789 5.632076 8.027113 4.319547 8.257947 4.340476 9.434155 2.178258 10.786286 1.104528 11.453511 6.451537 6.406087 6.451410 6.026522 7.909177 8.099242 2.532003 2.527263 11.465537 10.747205 1.787991 1.788259 0.000000 5.350860 7.744682 4.256467 9.772193 3.258763 8.772213 2.785527 6.424361 4.725025 7.275765 4.456457 7.601599 3.777469 8.697930 3.240347 10.116963 2.193612 10.622201 1.103475 5.927664 5.713617 7.319229 7.170357 5.353535 4.616766 10.836673 10.190935 2.534525 3.108198 10.728560 10.067845 11.655670 0.000000 4.854976 6.974931 3.109703 8.675456 4.357279 7.795816 2.779023 5.430065 4.413198 6.185076 4.748468 6.697049 3.161244 7.632410 3.833697 9.183393 2.192283 9.905821 1.103347 4.743178 5.293268 6.025607 6.244786 5.718463 5.071071 9.787710 9.249175 3.108529 2.535575 10.034177 9.501751 10.938869 1.796405 0.000000 6.407942 8.321607 4.357863 10.418516 4.443714 9.402272 3.447853 7.066434 5.617280 7.929898 5.640366 8.218100 4.306939 9.344994 4.353126 10.738485 2.178099 11.450933 1.104551 6.328417 6.444702 7.773216 8.014316 6.457828 6.044420 11.388103 10.702554 2.533382 2.525624 11.648348 10.971862 12.455027 1.788091 1.788123 0.000000 C12H16N2O4S 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 0 268.20439999999985 AuxInfo=1/0/N:18,19,16,17,10,11,8,9,14,15,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:35SO1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s2s6s8;s3s7s9;s4s6s10;s5s7s11;s6;s7;s16;s17;s8;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8077913 0.1579651 0.1478011 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= 11325 NPrTT= 57062 LenC2= 9685 LenP2D= 30458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.77D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1273.71489039695 -1273.18914112772 0.525749269224 -1274.04941463050 -0.860273502783 -1274.21670088172 -0.167286251211 -1274.23041104994 -0.013710168223 -1274.23680329588 -0.006392245937 -1274.23697386854 -0.000170572668 -1274.23706384895 -0.000089980404 -1274.23707182198 -0.000007973033 -1274.23686940346 0.000202418519 -1274.23686906488 0.000000338581 -1274.23687000536 -0.000000940474 -1274.23687010903 -0.000000103676 -1274.23687022198 -0.000000112951 -1274.23687022359 -0.000000001611 -1274.23687022368 -0.000000000082 -1274.23687022374 -0.000000000065 -1274.23687022374 0.000000000006 -1274.23687022 18 1.269130005312e+03 -6.169433370817e+03 2.037425885840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036412. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.21D+02 8.27D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.43D+02 2.53D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 4.54D-01 5.45D-02. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.16D-04 1.61D-03. 74 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 4.55D-08 1.41D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.63D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 5.37D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.512 16.208 154.866 0.086 -0.079 129.024 368.382 80.946 294.042 0.314 -0.224 258.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2385.900S 2018-03-17T01:24:41.000+01:00 -88.10909 -18.77512 -18.77456 -18.77290 -18.77251 -14.07198 -14.07156 -10.03495 -10.03441 -10.03409 -10.03367 -9.96583 -9.96520 -9.95227 -9.95194 -9.94155 -9.94116 -9.90026 -9.90002 -7.70949 -5.73312 -5.72883 -5.71773 -0.99593 -0.99522 -0.97657 -0.97595 -0.89455 -0.89410 -0.78740 -0.76853 -0.71545 -0.69496 -0.67709 -0.64676 -0.62135 -0.60093 -0.59490 -0.57641 -0.56582 -0.50651 -0.49701 -0.47704 -0.45767 -0.44569 -0.44408 -0.43174 -0.42981 -0.41270 -0.40307 -0.40194 -0.39792 -0.39487 -0.39309 -0.38586 -0.38521 -0.37518 -0.37166 -0.36186 -0.35911 -0.35035 -0.34305 -0.34155 -0.33845 -0.32398 -0.32172 -0.31296 -0.30044 -0.25874 -0.25504 -0.25385 -0.25033 -0.23202 -0.22984 -0.21000 -0.08993 -0.08838 -0.05510 -0.04350 -0.00409 0.01736 0.07077 0.07975 0.08123 0.08384 0.08870 0.09241 0.09699 0.09791 0.09842 0.11485 0.11513 0.12899 0.13102 0.14010 0.14533 0.14734 0.15036 0.15164 0.16383 0.16659 0.17175 0.17245 0.18906 0.18970 0.20182 0.20299 0.20666 0.21983 0.22370 0.22817 0.23222 0.23991 0.24094 0.24468 0.24722 0.26009 0.26241 0.26309 0.28278 0.29250 0.30090 0.30823 0.31891 0.32417 0.32476 0.33404 0.34099 0.35113 0.35943 0.36137 0.37759 0.38411 0.39661 0.40328 0.40806 0.41172 0.41766 0.42335 0.43113 0.45603 0.45629 0.47413 0.48114 0.49362 0.50061 0.50171 0.50540 0.51382 0.52272 0.52706 0.54047 0.56019 0.60756 0.61788 0.62868 0.64001 0.64434 0.68491 0.68852 0.70858 0.72549 0.73221 0.75581 0.78618 0.78868 0.79707 0.80974 0.83408 0.85559 0.86302 0.87078 0.87182 0.88971 0.90219 0.91573 0.92395 0.92661 0.94372 0.98778 0.98907 1.00622 1.01111 1.05021 1.07129 1.07428 1.07653 1.07787 1.07908 1.08483 1.08892 1.09371 1.11691 1.15054 1.15752 1.23048 1.23811 1.28971 1.31992 1.39355 1.39626 1.42069 1.43717 1.64436 1.64896 1.65186 1.72397 5.13929 5.14289 5.26807 7.43057 22.33158 22.34028 22.44137 22.44292 22.50319 22.50382 22.54393 22.57364 22.61056 22.61081 22.65392 22.65815 31.46315 31.46784 41.51842 41.52024 41.52174 41.54456 191.67094 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 O O O O 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 H 0.170255 -0.227862 -0.229041 -0.204733 -0.204434 -0.178258 -0.178178 -0.543647 -0.542038 -0.537570 -0.537390 0.287229 0.287914 0.187306 0.187062 -0.333364 -0.333403 -0.661330 -0.661321 0.383005 0.381888 0.277705 0.274551 0.277902 0.274606 0.245471 0.244004 0.245789 0.243863 0.237981 0.239064 0.224904 0.236987 0.240122 0.224960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N C C C C C C C C C C C C 0.170255 -0.227862 -0.229041 -0.204733 -0.204434 -0.178258 -0.178178 -0.160643 -0.160150 0.014686 0.015118 0.287229 0.287914 0.187306 0.187062 0.156111 0.156248 0.040619 0.040747 0.00000 -1.18459002e-02 -6.35735412e-04 1.37897841e-01 2.33512363e+02 1.62077738e+01 1.54866253e+02 8.64524654e-02 -7.89628019e-02 1.29023946e+02 -16.2251 -3.7857 0.0010 0.0012 0.0016 0.9951 2.4957 18.5934 22.1343 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 -12.2653 18.0695 21.8024 33.5676 46.2783 65.2581 71.2547 97.4174 116.9864 150.5843 152.3943 191.9816 199.2620 214.0775 216.2732 236.1450 288.9092 289.6830 311.7025 346.1887 354.9620 410.9921 411.9652 537.0192 537.7322 549.9605 557.7928 572.9391 582.0281 584.2863 611.5273 665.0613 666.9067 720.0528 724.6465 740.5118 744.4228 780.2084 781.6605 939.1586 939.7447 951.6750 957.2859 964.9334 969.2055 1035.8196 1050.7467 1067.3863 1070.1228 1098.7858 1099.1080 1121.3360 1126.1910 1152.3932 1158.2745 1206.9290 1218.4585 1220.9805 1224.7926 1258.4950 1266.9892 1284.7694 1288.1635 1331.2068 1333.8770 1339.7030 1340.2777 1366.6405 1368.1241 1389.1996 1390.6655 1440.7176 1441.0708 1451.7067 1452.5270 1472.6417 1472.8179 1481.9174 1482.1490 1619.0088 1620.7798 1690.3897 1690.9377 2995.0071 2995.2779 3026.4000 3026.5913 3027.2483 3027.5614 3049.6956 3053.7210 3084.0611 3084.3496 3087.0077 3087.3477 3094.8966 3094.9836 3110.3654 3110.6353 2.9653 4.7633 3.7290 3.0088 6.8770 6.1077 5.1342 4.1868 4.1716 5.5343 5.1611 2.0317 1.3677 2.2420 3.7205 5.3317 1.8973 1.9105 4.2925 7.6797 7.7210 4.4425 3.9835 5.6651 4.7242 3.4565 3.5330 4.6225 5.2885 5.4939 4.5681 5.2786 5.2146 4.6782 4.4583 4.7967 4.6603 1.3563 1.3461 2.5640 2.5784 2.1289 2.3337 2.5646 2.4712 2.7749 2.7365 4.9706 4.3590 2.0992 2.0922 2.8419 2.8456 1.1566 1.1767 1.4421 2.1357 1.2489 1.5940 1.5064 1.5821 1.4353 1.3970 2.7171 2.3910 1.4045 1.4646 1.7290 1.7857 1.2364 1.2351 1.0806 1.0803 1.0970 1.0970 1.0416 1.0415 1.0525 1.0525 11.7837 11.3766 11.2485 11.1983 1.0351 1.0352 1.0591 1.0592 1.0621 1.0621 1.0875 1.0881 1.1036 1.1036 1.1007 1.1008 1.0992 1.0992 1.1041 1.1041 0.0003 0.0009 0.0010 0.0020 0.0087 0.0153 0.0154 0.0234 0.0336 0.0739 0.0706 0.0441 0.0320 0.0605 0.1025 0.1752 0.0933 0.0945 0.2457 0.5423 0.5732 0.4421 0.3983 0.9626 0.8048 0.6160 0.6476 0.8940 1.0555 1.1050 1.0065 1.3756 1.3665 1.4291 1.3793 1.5497 1.5216 0.4864 0.4846 1.3324 1.3416 1.1360 1.2600 1.4069 1.3677 1.7542 1.7801 3.3366 2.9410 1.4933 1.4891 2.1054 2.1264 0.9049 0.9301 1.2377 1.8681 1.0970 1.4088 1.4057 1.4964 1.3959 1.3658 2.8369 2.5064 1.4852 1.5501 1.9026 1.9692 1.4059 1.4074 1.3215 1.3218 1.3621 1.3636 1.3309 1.3311 1.3618 1.3623 18.1983 17.6081 18.9373 18.8650 5.4707 5.4722 5.7154 5.7167 5.7348 5.7358 5.9595 5.9782 6.1844 6.1855 6.1802 6.1818 6.2032 6.2035 6.2935 6.2942 0.0694 0.0662 0.0410 0.2469 0.0810 4.1379 1.9962 4.3881 11.1494 2.5160 2.5406 1.1352 2.4291 5.8898 0.7703 2.3059 5.5952 2.1617 7.6870 2.8364 42.6142 11.3803 1.7729 2.3439 2.2775 1.7967 2.6623 2.7271 2.9525 2.4177 0.1485 59.2655 6.4974 50.9847 0.5920 5.1302 1.9742 50.0573 13.6293 32.7159 4.1693 12.6352 5.9945 15.2369 0.0769 8.0815 0.9869 16.1754 8.3903 3.8904 3.3940 193.6770 33.3016 9.6763 0.3638 67.1306 23.2439 18.6144 74.0351 32.9041 0.4279 12.1502 0.2219 279.3110 43.5731 85.0402 14.4261 120.6120 18.7547 11.6928 11.8416 13.3005 19.7109 26.5328 29.0793 22.1716 21.7831 8.6271 8.4516 814.4092 249.9032 126.7000 0.8529 19.7048 17.0224 16.5087 19.3738 3.2532 2.7319 42.3919 10.5098 1.4274 1.3852 1.4662 2.7393 44.3090 26.5216 16.0185 16.2210 16 8 8 8 8 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 1 -0.03 -0.05 -0.02 -0.02 -0.06 -0.04 0.02 0.00 -0.01 0.00 0.01 0.07 -0.05 0.04 0.03 -0.01 -0.02 0.02 -0.01 0.03 0.01 -0.01 -0.06 -0.04 -0.03 -0.02 0.00 -0.01 -0.06 -0.04 -0.05 -0.01 0.02 -0.01 -0.05 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.04 0.02 0.02 0.00 0.01 0.07 0.01 0.06 0.00 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