Gaussian 09 GINC-KIMIK2025 CBGUSER 000198564 EM64L-G09RevD.01 3-Nov-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 276.38039999999984 2 1 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)/CRV:9.3,10.3/rA:32SSSSNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s3s4s6;s1;s2s13;s3;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26338.inp" -scrdir="/scratch/" chk=000198564.chk nprocshared=4 mem=7GB #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 000198564 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 32 32 32 32 14 14 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 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 15 15 15 16 16 11 13 11 14 12 15 12 16 7 8 11 9 10 12 9 17 18 10 19 20 21 22 23 24 14 25 26 27 28 16 29 30 31 32 1.7365 1.8213 1.7365 1.8213 1.7365 1.8213 1.7365 1.8213 1.4936 1.4936 1.3276 1.4936 1.4936 1.3276 1.5357 1.1227 1.1253 1.5357 1.1227 1.1253 1.1227 1.1253 1.1227 1.1253 1.5057 1.117 1.1207 1.117 1.1207 1.5057 1.117 1.1207 1.117 1.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 7 7 8 9 9 10 5 5 5 9 9 17 5 5 5 10 10 19 6 6 6 7 7 21 6 6 6 8 8 23 1 1 2 3 3 4 1 1 1 14 14 25 2 2 2 13 13 27 3 3 3 16 16 29 4 4 4 15 15 31 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 15 16 8 11 11 10 12 12 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 2 5 5 4 6 6 14 25 26 25 26 26 13 27 28 27 28 28 16 29 30 29 30 30 15 31 32 31 32 32 97.1499 97.1499 97.1498 97.1498 115.5477 122.2261 122.2262 115.5477 122.2267 122.2255 111.5154 108.9595 110.8949 111.169 108.0673 106.105 111.515 108.9594 110.8949 111.1696 108.0677 106.1045 111.5151 108.9595 110.8952 111.1693 108.0677 106.1044 111.5154 108.9596 110.8941 111.1692 108.0678 106.1049 115.1876 122.4065 122.4059 115.1876 122.4058 122.4066 109.5959 109.6665 107.9709 112.6511 111.6589 105.1204 109.5957 109.6664 107.971 112.6511 111.6589 105.1205 109.5957 109.6665 107.971 112.6511 111.6589 105.1204 109.5956 109.6665 107.971 112.6511 111.6589 105.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 11 11 11 15 15 12 12 12 16 16 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 13 13 13 11 11 14 14 14 12 12 15 15 15 12 12 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 5 14 25 26 1 5 13 27 28 4 6 16 29 30 3 6 15 31 32 9 17 18 9 17 18 10 19 20 10 19 20 1 2 1 2 7 21 22 7 21 22 8 23 24 8 23 24 3 4 3 4 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 2 27 28 2 27 28 2 27 28 4 31 32 4 31 32 4 31 32 -8.7956 171.2038 27.7712 -96.3781 149.5968 -8.7959 171.2047 27.7714 -96.3777 149.597 -8.7956 171.2035 27.7718 -96.3774 149.5974 -8.7963 171.2046 27.7722 -96.377 149.5978 28.17 -94.9138 148.656 -151.831 85.0852 -31.3451 28.1788 -94.9054 148.6651 -151.8202 85.0957 -31.3339 175.1315 -4.8691 -4.8696 175.1298 28.1783 -94.9056 148.6647 -151.8216 85.0945 -31.3351 28.1705 -94.9136 148.6566 -151.8296 85.0863 -31.3435 175.128 -4.8729 -4.8718 175.1272 -58.2652 63.5492 179.6036 63.5493 -174.6363 -58.582 179.604 -58.5816 57.4728 -58.2658 63.549 179.604 63.5486 -174.6366 -58.5816 179.6033 -58.5819 57.4732 -36.5537 85.8344 -156.1414 85.8347 -151.7772 -33.7531 -156.1414 -33.7532 84.2709 -36.5545 85.8336 -156.1423 85.8336 -151.7782 -33.7542 -156.1423 -33.7542 84.2699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10440 NPrTT= 49208 LenC2= 8654 LenP2D= 26146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.83D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00513 0.00540 0.00738 0.00901 0.00912 0.00931 0.00931 0.01056 0.01794 0.01794 0.02649 0.02649 0.02743 0.03737 0.04202 0.04772 0.04772 0.04985 0.05065 0.05172 0.05412 0.05570 0.05587 0.05587 0.05903 0.05982 0.06009 0.06173 0.08166 0.09034 0.09039 0.09042 0.09079 0.09572 0.10062 0.10144 0.10729 0.10972 0.11170 0.11170 0.11259 0.11968 0.11968 0.12621 0.19047 0.19462 0.20724 0.20724 0.21360 0.21957 0.22717 0.24521 0.24521 0.24579 0.25000 0.25000 0.25000 0.25000 0.25066 0.26818 0.28036 0.29816 0.30101 0.30876 0.31029 0.31029 0.31029 0.31229 0.31294 0.31294 0.31294 0.31361 0.31464 0.31495 0.31496 0.31496 0.31505 0.31613 0.31613 0.31855 0.31867 0.31867 0.31867 0.32049 0.32456 0.33058 0.33648 0.60068 0.60723 RFO step: Lambda=-5.04373575D-06. 1 2 3 0.00148367 0.00000159 0.00000000 0.00001148 0.00001137 0.00001137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.38355 3.61703 3.38355 3.61703 3.38355 3.61703 3.38355 3.61703 2.83027 2.83027 2.54586 2.83027 2.83027 2.54586 2.90781 2.09036 2.08756 2.90782 2.09036 2.08756 2.09036 2.08756 2.09036 2.08756 2.88684 2.07834 2.08253 2.07834 2.08253 2.88684 2.07834 2.08253 2.07834 2.08253 1.63935 1.63935 1.63935 1.63935 2.01889 2.13215 2.13215 2.01889 2.13216 2.13214 1.93727 1.90954 1.90437 1.93870 1.88798 1.88483 1.93728 1.90954 1.90438 1.93870 1.88797 1.88483 1.93727 1.90954 1.90437 1.93870 1.88797 1.88483 1.93728 1.90954 1.90438 1.93870 1.88797 1.88483 2.05334 2.11493 2.11492 2.05334 2.11492 2.11493 1.88229 1.86820 1.84680 1.98123 1.94404 1.93379 1.88229 1.86820 1.84680 1.98123 1.94404 1.93379 1.88229 1.86820 1.84680 1.98123 1.94404 1.93379 1.88229 1.86820 1.84680 1.98123 1.94404 1.93379 -0.18996 2.95163 0.61575 -1.52205 2.69787 -0.19000 2.95159 0.61577 -1.52203 2.69790 -0.18996 2.95163 0.61575 -1.52205 2.69787 -0.19000 2.95160 0.61577 -1.52203 2.69790 0.50080 -1.64481 2.57975 -2.64077 1.49681 -0.56182 0.50085 -1.64477 2.57979 -2.64077 1.49680 -0.56183 3.04001 -0.10158 -0.10155 3.04004 0.50088 -1.64473 2.57983 -2.64069 1.49688 -0.56175 0.50077 -1.64485 2.57971 -2.64085 1.49673 -0.56190 3.04002 -0.10158 -0.10155 3.04004 -1.03322 1.09548 -3.12199 1.09548 -3.05901 -0.99329 -3.12199 -0.99329 1.07243 -1.03319 1.09551 -3.12196 1.09551 -3.05897 -0.99326 -3.12196 -0.99326 1.07245 -0.81638 1.25034 -2.83559 1.25035 -2.96612 -0.76887 -2.83559 -0.76888 1.42837 -0.81638 1.25034 -2.83559 1.25034 -2.96612 -0.76887 -2.83559 -0.76888 1.42837 -0.00027 -0.00019 -0.00027 -0.00019 -0.00027 -0.00019 -0.00027 -0.00019 -0.00008 -0.00008 -0.00019 -0.00008 -0.00008 -0.00019 -0.00020 -0.00001 0.00002 -0.00020 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00027 0.00013 0.00000 0.00013 0.00000 -0.00027 0.00013 0.00000 0.00013 0.00000 -0.00016 -0.00016 -0.00016 -0.00016 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00005 0.00023 -0.00012 -0.00012 0.00023 -0.00012 -0.00012 0.00007 -0.00008 -0.00006 0.00010 0.00019 -0.00024 0.00007 -0.00008 -0.00006 0.00010 0.00019 -0.00024 0.00007 -0.00008 -0.00006 0.00010 0.00019 -0.00024 0.00007 -0.00008 -0.00006 0.00010 0.00019 -0.00024 0.00003 0.00003 -0.00007 -0.00018 0.00016 0.00003 0.00003 -0.00007 -0.00018 0.00016 0.00003 0.00003 -0.00007 -0.00018 0.00016 0.00003 0.00003 -0.00007 -0.00018 0.00016 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00003 0.00004 -0.00002 -0.00004 -0.00002 -0.00008 0.00001 0.00003 -0.00004 0.00003 0.00004 -0.00002 -0.00004 -0.00002 -0.00008 0.00002 0.00003 -0.00006 0.00003 0.00004 -0.00005 -0.00006 -0.00005 -0.00013 0.00002 0.00003 -0.00006 0.00003 0.00004 -0.00005 -0.00006 -0.00005 -0.00013 -0.00043 -0.00024 -0.00043 -0.00024 -0.00043 -0.00024 -0.00043 -0.00024 -0.00017 -0.00017 0.00008 -0.00017 -0.00017 0.00008 -0.00016 0.00009 -0.00010 -0.00016 0.00009 -0.00010 0.00009 -0.00010 0.00009 -0.00010 -0.00076 0.00016 -0.00002 0.00016 -0.00002 -0.00076 0.00016 -0.00002 0.00016 -0.00002 0.00029 0.00029 0.00029 0.00029 -0.00044 0.00022 0.00022 -0.00044 0.00022 0.00022 0.00013 0.00010 -0.00005 0.00015 -0.00002 -0.00033 0.00013 0.00010 -0.00005 0.00015 -0.00002 -0.00033 0.00013 0.00010 -0.00005 0.00015 -0.00002 -0.00033 0.00013 0.00010 -0.00005 0.00015 -0.00002 -0.00033 -0.00048 0.00024 0.00024 -0.00048 0.00024 0.00024 -0.00017 0.00015 0.00080 -0.00016 0.00053 -0.00111 -0.00017 0.00015 0.00080 -0.00016 0.00053 -0.00111 -0.00017 0.00015 0.00080 -0.00016 0.00053 -0.00111 -0.00017 0.00015 0.00080 -0.00016 0.00053 -0.00111 0.00000 0.00000 0.00013 0.00030 0.00110 0.00000 0.00000 0.00013 0.00030 0.00110 0.00000 0.00000 0.00013 0.00030 0.00110 0.00000 0.00000 0.00013 0.00030 0.00110 0.00008 -0.00026 0.00011 0.00008 -0.00026 0.00011 0.00008 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0.00012 0.00011 -0.00033 -0.00089 0.00293 0.00012 0.00014 -0.00033 -0.00089 0.00293 0.00012 0.00010 -0.00033 -0.00089 0.00293 0.00023 0.00028 0.00097 0.00023 0.00028 0.00098 0.00019 0.00024 0.00094 0.00019 0.00024 0.00094 0.00020 0.00021 0.00020 0.00021 0.00020 0.00025 0.00095 0.00022 0.00026 0.00096 0.00022 0.00026 0.00096 0.00021 0.00025 0.00095 0.00018 0.00021 0.00020 0.00022 -0.00053 -0.00054 -0.00172 -0.00054 -0.00055 -0.00173 -0.00172 -0.00173 -0.00291 -0.00052 -0.00053 -0.00171 -0.00053 -0.00054 -0.00172 -0.00171 -0.00172 -0.00290 0.00001 -0.00053 -0.00240 -0.00053 -0.00107 -0.00294 -0.00240 -0.00294 -0.00481 0.00001 -0.00053 -0.00240 -0.00053 -0.00107 -0.00294 -0.00240 -0.00294 -0.00481 3.38245 3.61582 3.38245 3.61581 3.38245 3.61582 3.38245 3.61581 2.82999 2.82999 2.54539 2.82998 2.82999 2.54539 2.90701 2.09043 2.08773 2.90702 2.09043 2.08773 2.09043 2.08773 2.09043 2.08773 2.88551 2.07891 2.08261 2.07891 2.08261 2.88551 2.07891 2.08261 2.07891 2.08261 1.63856 1.63856 1.63856 1.63856 2.01847 2.13236 2.13236 2.01847 2.13236 2.13236 1.93731 1.90955 1.90526 1.93864 1.88811 1.88383 1.93732 1.90955 1.90526 1.93863 1.88810 1.88382 1.93731 1.90955 1.90526 1.93864 1.88811 1.88382 1.93732 1.90955 1.90526 1.93863 1.88810 1.88382 2.05437 2.11441 2.11440 2.05437 2.11441 2.11441 1.88268 1.86718 1.84757 1.98201 1.94631 1.93057 1.88269 1.86718 1.84758 1.98200 1.94631 1.93057 1.88269 1.86718 1.84757 1.98201 1.94631 1.93057 1.88269 1.86718 1.84757 1.98200 1.94631 1.93057 -0.18984 2.95177 0.61542 -1.52295 2.70080 -0.18987 2.95171 0.61544 -1.52292 2.70083 -0.18984 2.95177 0.61542 -1.52295 2.70080 -0.18988 2.95170 0.61544 -1.52292 2.70083 0.50102 -1.64454 2.58072 -2.64054 1.49709 -0.56084 0.50104 -1.64452 2.58074 -2.64058 1.49704 -0.56089 3.04020 -0.10137 -0.10135 3.04025 0.50108 -1.64448 2.58078 -2.64048 1.49714 -0.56078 0.50098 -1.64458 2.58068 -2.64064 1.49698 -0.56095 3.04020 -0.10137 -0.10136 3.04025 -1.03375 1.09494 -3.12371 1.09494 -3.05956 -0.99502 -3.12371 -0.99502 1.06951 -1.03371 1.09498 -3.12367 1.09498 -3.05951 -0.99498 -3.12368 -0.99498 1.06955 -0.81636 1.24981 -2.83799 1.24982 -2.96719 -0.77181 -2.83799 -0.77181 1.42356 -0.81636 1.24982 -2.83799 1.24982 -2.96719 -0.77181 -2.83799 -0.77181 1.42356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000102 0.005210 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.511395e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 15 15 15 16 16 11 13 11 14 12 15 12 16 7 8 11 9 10 12 9 17 18 10 19 20 21 22 23 24 14 25 26 27 28 16 29 30 31 32 1.7905 1.9141 1.7905 1.914 1.7905 1.9141 1.7905 1.914 1.4977 1.4977 1.3472 1.4977 1.4977 1.3472 1.5387 1.1062 1.1047 1.5388 1.1062 1.1047 1.1062 1.1047 1.1062 1.1047 1.5277 1.0998 1.102 1.0998 1.102 1.5277 1.0998 1.102 1.0998 1.102 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 12 12 7 7 8 9 9 10 5 5 5 9 9 17 5 5 5 10 10 19 6 6 6 7 7 21 6 6 6 8 8 23 1 1 2 3 3 4 1 1 1 14 14 25 2 2 2 13 13 27 3 3 3 16 16 29 4 4 4 15 15 31 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 15 16 8 11 11 10 12 12 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 2 5 5 4 6 6 14 25 26 25 26 26 13 27 28 27 28 28 16 29 30 29 30 30 15 31 32 31 32 32 93.9278 93.9276 93.9278 93.9276 115.6736 122.1631 122.1633 115.6736 122.1635 122.1629 110.9976 109.4087 109.1125 111.0792 108.1731 107.993 110.998 109.4087 109.1128 111.0791 108.1726 107.9928 110.9977 109.4087 109.1126 111.0792 108.173 107.9929 110.998 109.4087 109.1127 111.0791 108.1727 107.9929 117.6476 121.1764 121.1761 117.6475 121.1761 121.1764 107.8474 107.04 105.8136 113.5159 111.3856 110.7981 107.8475 107.0397 105.8137 113.5159 111.3855 110.7982 107.8475 107.0399 105.8136 113.5159 111.3856 110.7981 107.8475 107.0398 105.8137 113.5159 111.3855 110.7982 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002 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 13 13 11 11 11 14 14 11 11 11 15 15 12 12 12 16 16 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 3 3 3 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 11 11 13 13 13 11 11 14 14 14 12 12 15 15 15 12 12 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 5 14 25 26 1 5 13 27 28 4 6 16 29 30 3 6 15 31 32 9 17 18 9 17 18 10 19 20 10 19 20 1 2 1 2 7 21 22 7 21 22 8 23 24 8 23 24 3 4 3 4 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 2 27 28 2 27 28 2 27 28 4 31 32 4 31 32 4 31 -10.8841 169.1162 35.2797 -87.2073 154.5768 -10.8861 169.1137 35.2808 -87.206 154.578 -10.884 169.1158 35.2796 -87.2073 154.5768 -10.8862 169.114 35.2809 -87.206 154.5781 28.6936 -94.2409 147.8086 -151.3048 85.7607 -32.1898 28.6965 -94.2382 147.8113 -151.3052 85.7602 -32.1903 174.1797 -5.82 -5.8186 174.1817 28.6982 -94.2363 147.8132 -151.3007 85.7648 -32.1857 28.6918 -94.2428 147.8067 -151.3093 85.7561 -32.1944 174.1803 -5.8199 -5.8185 174.1813 -59.1994 62.7662 -178.877 62.7662 -175.2683 -56.9115 -178.8769 -56.9113 61.4454 -59.1976 62.7681 -178.8753 62.7682 -175.2661 -56.9095 -178.8754 -56.9097 61.4469 -46.7749 71.6392 -162.4676 71.6395 -169.9464 -44.0532 -162.4675 -44.0534 81.8398 -46.7748 71.6393 -162.4676 71.6394 -169.9464 -44.0533 -162.4675 -44.0534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 276.38039999999984 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)/CRV:9.3,10.3/rA:32SSSSNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s3s4s6;s1;s2s13;s3;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932074 0.000000 7.548711 7.960532 0.000000 7.960667 7.548758 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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0.98193 0.10182 0.06085 0.28967 1.17425 0.81422 0.72331 0.77812 0.82927 0.87261 0.98203 0.10169 0.06084 0.28981 1.17425 0.81422 0.72331 0.77812 0.82936 0.87262 0.98194 0.10180 0.06085 0.28969 1.17425 0.81422 0.72331 0.77812 0.82929 0.87261 0.98202 0.10171 0.06085 0.28978 0.49853 0.20755 0.49422 0.20995 0.49853 0.20755 0.49422 0.20995 0.49853 0.20755 0.49422 0.20995 0.49853 0.20755 0.49422 0.20995 0.49654 0.16245 0.49044 0.17183 0.49654 0.16245 0.49044 0.17183 0.49654 0.16245 0.49044 0.17183 0.49654 0.16245 0.49044 0.17183 -0.0014 -0.0039 -0.0006 0.0041 59.3662 -102.5189 -116.9591 -0.0006 -0.0690 -0.0001 112.7368 -49.1483 -63.5885 -0.0006 -0.0690 -0.0001 -0.0256 0.1233 0.0200 0.0143 -0.0311 -0.0334 0.0165 0.0506 0.0067 -5.0093 -3546.7471 -1004.5200 -276.9454 -0.0026 -0.4331 0.0163 -0.0027 1.6987 -0.0019 -1488.9663 -1545.3593 -215.3487 0.0026 0.5003 0.0092 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 0 276.38039999999984 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)/CRV:9.3,10.3/rA:32SSSSNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s3s4s6;s1;s2s13;s3;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063824 0.000000 7.592575 8.020635 0.000000 8.020702 7.592549 3.063824 0.000000 2.741950 2.741947 5.448708 5.448730 0.000000 5.448726 5.448711 2.741946 2.741951 2.954838 0.000000 4.153570 3.085951 5.159636 4.534904 1.497716 2.502501 0.000000 3.085960 4.153569 4.534938 5.159687 1.497714 2.502512 2.535737 0.000000 5.159654 4.534916 4.153569 3.085967 2.502502 1.497714 1.538748 2.786184 0.000000 4.534928 5.159668 3.085944 4.153570 2.502510 1.497716 2.786211 1.538753 2.535737 0.000000 1.790497 1.790498 6.752206 6.752230 1.347209 4.302047 2.491251 2.491251 3.727040 3.727050 0.000000 6.752237 6.752199 1.790497 1.790498 4.302047 1.347209 3.727026 3.727064 2.491255 2.491248 5.649255 0.000000 1.914052 2.790990 9.212571 9.453101 4.019596 6.943339 5.146295 4.785576 6.430574 6.127403 2.709055 8.283698 0.000000 2.790990 1.914050 9.453066 9.212562 4.019585 6.943321 4.785552 5.146288 6.127363 6.430584 2.709050 8.283677 1.527651 0.000000 9.212615 9.453064 1.914052 2.790990 6.943340 4.019594 6.430559 6.127424 5.146301 4.785562 8.283700 2.709056 10.848694 10.953468 0.000000 9.453103 9.212518 2.790991 1.914050 6.943319 4.019587 6.127342 6.430600 4.785567 5.146282 8.283675 2.709050 10.953461 10.848635 1.527651 0.000000 4.644002 3.323246 5.140764 4.762488 2.137253 2.795822 1.106173 3.072456 2.194476 2.973077 2.980328 3.885013 5.452660 5.134411 6.489437 6.150804 0.000000 4.384561 2.666026 6.136271 5.074874 2.132357 3.442035 1.104690 3.404102 2.156016 3.857689 2.648408 4.579508 5.081901 4.404865 7.255469 6.796293 1.788547 0.000000 3.323260 4.643988 4.762607 5.140876 2.137251 2.795849 3.072434 1.106173 2.973030 2.194480 2.980325 3.885110 5.134417 5.452629 6.150997 6.489579 3.850859 3.759307 0.000000 2.666039 4.384578 5.074888 6.136307 2.132358 3.442039 3.404114 1.104689 3.857668 2.156014 2.648416 4.579530 4.404913 5.081921 6.796356 7.255491 3.759351 4.237152 1.788544 0.000000 5.140797 4.762546 4.644017 3.323326 2.795823 2.137252 2.194477 2.973014 1.106173 3.072420 3.885050 2.980360 6.489487 6.150872 5.452704 5.134479 3.115074 2.487504 2.746438 4.071446 0.000000 6.136282 5.074874 4.384563 2.666005 3.442035 2.132357 2.156015 3.857671 1.104689 3.404121 4.579515 2.648399 7.255475 6.796301 5.081892 4.404862 2.487502 2.472514 4.071461 4.904012 1.788545 0.000000 4.762551 5.140842 3.323182 4.643972 2.795847 2.137253 2.973093 2.194479 3.072471 1.106173 3.885074 2.980292 6.150928 6.489529 5.134349 5.452584 2.746551 4.071527 3.115075 2.487488 3.850859 3.759377 0.000000 5.074888 6.136295 2.666060 4.384577 3.442039 2.132359 3.857686 2.156016 3.404096 1.104690 4.579523 2.648425 6.796348 7.255484 4.404917 5.081930 4.071511 4.904015 2.487489 2.472517 3.759281 4.237152 1.788546 0.000000 2.471221 3.114050 9.285101 9.747962 4.328357 7.163088 5.409555 5.055673 6.773030 6.240304 3.111003 8.482779 1.099812 2.209991 11.006689 11.140884 5.501783 5.455493 5.595290 4.550530 6.995198 7.563759 6.073417 6.909142 0.000000 2.455132 3.777402 10.016491 10.296450 4.909718 7.793611 6.104051 5.522296 7.303016 6.939111 3.632901 9.123563 1.102025 2.185391 11.641943 11.808426 6.490477 6.016009 5.721972 5.067898 7.249507 8.168407 7.040988 7.511283 1.812392 0.000000 3.114046 2.471215 9.747913 9.285075 4.328317 7.163032 5.055607 5.409509 6.240217 6.772996 3.110981 8.482735 2.209991 1.099812 11.140892 11.006631 5.595243 4.550438 5.501709 5.455475 6.073316 6.909038 6.995200 7.563716 3.134062 2.488271 0.000000 3.777403 2.455132 10.296410 10.016470 4.909717 7.793604 5.522285 6.104059 6.939085 7.303046 3.632902 9.123539 2.185391 1.102026 11.808413 11.641860 5.721982 5.067862 6.490456 6.016047 7.040947 7.511252 7.249575 8.168440 2.488271 2.691131 1.812393 0.000000 9.285192 9.747970 2.471220 3.114048 7.163112 4.328353 6.773024 6.240337 5.409557 5.055655 8.482819 3.111003 11.006746 11.140948 1.099812 2.209991 6.995161 7.563759 6.073501 6.909159 5.501822 5.455466 5.595221 4.550514 11.250561 11.726171 11.239190 12.055755 0.000000 10.016510 10.296384 2.455133 3.777402 7.793600 4.909716 7.302995 6.939128 6.104058 5.522281 9.123542 3.632901 11.641909 11.808400 1.102025 2.185391 7.249452 8.168397 7.041056 7.511286 6.490519 6.016010 5.721896 5.067911 11.726075 12.446916 12.055689 12.639315 1.812392 0.000000 9.747905 9.284984 3.114047 2.471216 7.163007 4.328321 6.240185 6.773001 5.055626 5.409507 8.482694 3.110981 11.140828 11.006573 2.209991 1.099812 6.073232 6.909023 6.995237 7.563715 5.595313 4.550455 5.501669 5.455500 11.239068 12.055654 11.250391 11.725971 3.134062 2.488272 0.000000 10.296475 10.016452 3.777403 2.455132 7.793616 4.909719 6.939069 7.303068 5.522301 6.104053 9.123560 3.632902 11.808439 11.641894 2.185391 1.102026 7.040878 7.511249 7.249631 8.168451 5.722059 5.067850 6.490413 6.016048 12.055721 12.639378 11.726067 12.446873 2.488271 2.691131 1.812393 0.000000 1.1094458 0.1317434 0.1214136 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= 206 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 49208 LenC2= 8640 LenP2D= 26006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.81D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 207 207 207 207 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2090.61691620080 -2090.64425702763 -0.027340826828 -2090.79929355904 -0.155036531411 -2090.80878295230 -0.009489393255 -2090.83289298683 -0.024110034531 -2090.83400262648 -0.001109639647 -2090.83430483837 -0.000302211893 -2090.83431489033 -0.000010051958 -2090.83433355468 -0.000018664352 -2090.83433415094 -0.000000596257 -2090.83433410270 0.000000048237 -2090.83433426888 -0.000000166177 -2090.83433428190 -0.000000013027 -2090.83433428277 -0.000000000868 -2090.83433428292 -0.000000000149 -2090.83433428300 -0.000000000078 -2090.83433428 16 2.084877916053e+03 -8.122359053166e+03 2.335780021702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.44404371e-04 -1.51720402e-03 -2.55523038e-04 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 16 16 16 16 7 7 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 -0.013485783 -0.038500261 0.020450349 -0.013505048 0.038501013 -0.020436454 0.013488697 -0.038499493 -0.020448412 0.013502147 0.038500804 0.020439288 -0.017671011 0.000001225 0.000007366 0.017668008 0.000001990 -0.000005771 0.002470109 0.011856229 -0.010241155 0.002478579 -0.011855051 0.010243307 -0.002470343 0.011855309 0.010244547 -0.002479836 -0.011857754 -0.010240551 0.006970933 0.000001076 -0.000004436 -0.006968142 -0.000000622 0.000003185 0.037378507 -0.016836077 -0.014875930 0.037392778 0.016834030 0.014841552 -0.037380422 -0.016835965 0.014870906 -0.037389837 0.016834663 -0.014847231 -0.000148782 -0.000983391 0.008979072 -0.004124101 -0.011791305 -0.000767638 -0.000156616 0.000982319 -0.008980385 -0.004124926 0.011790876 0.000768877 0.000149300 -0.000983104 -0.008979752 0.004124641 -0.011791752 0.000766150 0.000156311 0.000983139 0.008979464 0.004125422 0.011790694 -0.000771084 -0.007131753 0.003680100 0.006188495 -0.009710170 0.005718124 -0.003315639 -0.007137740 -0.003679822 -0.006182297 -0.009707221 -0.005717685 0.003324629 0.007132559 0.003680296 -0.006187805 0.009709734 0.005717943 0.003316900 0.007136726 -0.003680066 0.006183084 0.009707280 -0.005717482 -0.003322631 0.038501013 0.014281625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2090.85768807823 -2090.85823336511 -0.000545286885 -2090.85819885431 0.000034510802 -2090.85824388905 -0.000045034743 -2090.85826050843 -0.000016619381 -2090.85825778302 0.000002725417 -2090.85826147062 -0.000003687602 -2090.85826145444 0.000000016173 -2090.85826150475 -0.000000050302 -2090.85826150670 -0.000000001955 -2090.85826150692 -0.000000000216 -2090.85826150696 -0.000000000039 -2090.85826151 12 2.084212572411e+03 -8.078690422036e+03 2.314585747985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.378373 -88.378373 -88.378372 -88.378372 -14.346427 -14.346426 -10.279561 -10.279558 -10.221570 -10.221553 -10.221476 -10.221468 -10.189808 -10.189806 -10.189710 -10.189709 -7.978990 -7.978989 -7.978967 -7.978966 -6.002082 -6.002082 -6.002082 -6.002081 -5.996418 -5.996417 -5.996416 -5.996414 -5.989175 -5.989175 -5.989171 -5.989171 -1.197230 -1.175170 -1.060757 -1.047161 -1.000150 -0.987451 -0.963302 -0.954642 -0.937833 -0.907548 -0.895335 -0.850755 -0.809266 -0.805388 -0.800710 -0.749822 -0.747475 -0.732496 -0.709853 -0.697043 -0.688053 -0.683190 -0.668621 -0.666449 -0.654079 -0.646809 -0.641195 -0.640092 -0.630315 -0.615777 -0.608263 -0.608142 -0.606111 -0.602753 -0.591312 -0.570732 -0.569918 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.37837 -88.37837 -88.37837 -88.37837 -14.34643 -14.34643 -10.27956 -10.27956 -10.22157 -10.22155 -10.22148 -10.22147 -10.18981 -10.18981 -10.18971 -10.18971 -7.97899 -7.97899 -7.97897 -7.97897 -6.00208 -6.00208 -6.00208 -6.00208 -5.99642 -5.99642 -5.99642 -5.99641 -5.98918 -5.98917 -5.98917 -5.98917 -1.19723 -1.17517 -1.06076 -1.04716 -1.00015 -0.98745 -0.96330 -0.95464 -0.93783 -0.90755 -0.89533 -0.85076 -0.80927 -0.80539 -0.80071 -0.74982 -0.74747 -0.73250 -0.70985 -0.69704 -0.68805 -0.68319 -0.66862 -0.66645 -0.65408 -0.64681 -0.64120 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4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74113 1.22721 0.97931 1.00624 1.11003 0.84020 1.79094 1.79706 1.80528 0.21144 0.21066 0.20930 0.61043 0.68754 0.79242 0.34378 0.48504 0.73665 0.74113 1.22721 0.97931 1.00624 1.11003 0.84021 1.79093 1.79706 1.80528 0.21144 0.21066 0.20930 0.61042 0.68754 0.79243 0.34374 0.48504 0.73670 0.74113 1.22721 0.97931 1.00624 1.11003 0.84020 1.79094 1.79706 1.80528 0.21144 0.21066 0.20930 0.61043 0.68754 0.79242 0.34377 0.48504 0.73666 0.74113 1.22721 0.97931 1.00624 1.11003 0.84021 1.79093 1.79706 1.80528 0.21144 0.21066 0.20930 0.61042 0.68754 0.79243 0.34374 0.48504 0.73670 1.15921 0.83107 0.82656 0.68134 0.95941 0.98294 1.12227 0.03684 0.08596 0.34495 1.15921 0.83107 0.82656 0.68134 0.95941 0.98294 1.12227 0.03684 0.08596 0.34495 1.17429 0.81419 0.73327 0.68662 0.86054 0.82775 0.95871 0.05338 0.09663 0.19039 1.17429 0.81419 0.73327 0.68663 0.86053 0.82775 0.95871 0.05333 0.09663 0.19045 1.17429 0.81419 0.73327 0.68663 0.86054 0.82775 0.95870 0.05338 0.09663 0.19039 1.17429 0.81419 0.73327 0.68662 0.86053 0.82775 0.95872 0.05333 0.09662 0.19045 1.17456 0.81410 0.77225 0.58958 0.87192 0.88388 0.77338 0.07516 0.19558 0.22908 1.17456 0.81410 0.77225 0.58958 0.87192 0.88388 0.77338 0.07516 0.19558 0.22908 1.17437 0.81417 0.72950 0.77531 0.80122 0.86102 0.97106 0.12787 0.05755 0.26924 1.17437 0.81417 0.72950 0.77531 0.80109 0.86103 0.97119 0.12774 0.05755 0.26937 1.17437 0.81417 0.72950 0.77531 0.80121 0.86102 0.97107 0.12786 0.05755 0.26925 1.17437 0.81417 0.72950 0.77531 0.80110 0.86103 0.97118 0.12775 0.05755 0.26936 0.50489 0.19868 0.50267 0.20036 0.50489 0.19867 0.50267 0.20036 0.50489 0.19868 0.50267 0.20036 0.50489 0.19867 0.50267 0.20036 0.50262 0.15608 0.49783 0.17008 0.50262 0.15608 0.49783 0.17008 0.50262 0.15608 0.49783 0.17008 0.50262 0.15608 0.49783 0.17008 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 S S S S N N 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 0.415330 0.415329 0.415331 0.415328 -0.030536 -0.030536 -0.395779 -0.395795 -0.395789 -0.395785 -0.379495 -0.379495 -0.581306 -0.581307 -0.581306 -0.581307 0.296431 0.296965 0.296432 0.296967 0.296431 0.296965 0.296433 0.296967 0.341295 0.332087 0.341295 0.332087 0.341296 0.332087 0.341294 0.332087 2.00000 -5.30913852e-04 -1.50210436e-03 -2.13657804e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0013 -0.0038 -0.0005 0.0041 60.5533 -102.1478 -116.6593 -0.0004 -0.0688 -0.0001 113.3045 -49.3965 -63.9080 -0.0004 -0.0688 -0.0001 -0.0256 0.1231 0.0194 0.0143 -0.0243 -0.0158 0.0165 0.0513 0.0060 -5.4167 -3585.5199 -1042.2082 -295.1183 -0.0017 -0.4135 0.0117 0.0014 1.7383 0.0014 -1497.5071 -1568.4246 -223.0294 0.0012 0.5065 0.0061 0 -2090.8582615 8.327E-9 2.419E-4 84.2391465,-36.7250961,-47.5140504,-0.0003108,-0.0511472,-0.0000382 C01 [X(C10H16N2S4)] 0.0000004 0.0000179 -0.0000068 @ -0.000073187 0.000098069 -0.000151910 -0.000072870 -0.000097899 0.000152152 0.000073019 0.000098111 0.000151803 0.000073027 -0.000097909 -0.000152208 0.000131131 0.000000534 -0.000000164 -0.000131075 0.000000017 -0.000000001 -0.000137105 -0.000187173 0.000230683 -0.000137550 0.000186853 -0.000230591 0.000137139 -0.000186847 -0.000230728 0.000137481 0.000187163 0.000230593 0.000348601 -0.000000307 -0.000000136 -0.000348652 -0.000000365 0.000000651 -0.000389263 0.000730089 0.000550890 -0.000390047 -0.000729735 -0.000550624 0.000389332 0.000730025 -0.000550859 0.000390049 -0.000729743 0.000550568 0.000024694 0.000051467 0.000007133 -0.000025404 0.000071525 -0.000091841 0.000024733 -0.000051570 -0.000007100 -0.000025424 -0.000071641 0.000091617 -0.000024743 0.000051485 -0.000007081 0.000025330 0.000071551 0.000091737 -0.000024679 -0.000051574 0.000007148 0.000025481 -0.000071620 -0.000091731 0.000113537 -0.000241487 -0.000052089 0.000077623 -0.000202310 -0.000253042 0.000113575 0.000241303 0.000051988 0.000077789 0.000202214 0.000253059 -0.000113566 -0.000241468 0.000052078 -0.000077635 -0.000202300 0.000253034 -0.000113571 0.000241323 -0.000051989 -0.000077773 0.000202220 -0.000253043 276.38039999999984 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)/CRV:9.3,10.3/rA:32SSSSNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s3s4s6;s1;s2s13;s3;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000198564 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16N2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.38039999999984 2 1 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)/CRV:9.3,10.3/rA:32SSSSNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s3s4s6;s1;s2s13;s3;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4841.inp" -scrdir="/scratch/" chk=000198564-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198564 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 32 32 32 32 14 14 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 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 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 2 2 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 (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| 0.000730 0.000242 0.004885 0.001836 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.581827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.0338008857 224 496 224 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 276.38039999999984 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)/CRV:9.3,10.3/rA:32SSSSNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s3s4s6;s1;s2s13;s3;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063824 0.000000 7.592575 8.020636 0.000000 8.020702 7.592550 3.063824 0.000000 2.741951 2.741947 5.448708 5.448730 0.000000 5.448726 5.448711 2.741946 2.741952 2.954837 0.000000 4.153570 3.085951 5.159636 4.534904 1.497716 2.502500 0.000000 3.085960 4.153568 4.534939 5.159687 1.497713 2.502511 2.535737 0.000000 5.159654 4.534916 4.153569 3.085968 2.502502 1.497715 1.538747 2.786184 0.000000 4.534929 5.159668 3.085943 4.153570 2.502510 1.497715 2.786211 1.538754 2.535738 0.000000 1.790497 1.790498 6.752206 6.752230 1.347209 4.302046 2.491252 2.491251 3.727040 3.727050 0.000000 6.752237 6.752199 1.790497 1.790498 4.302046 1.347209 3.727026 3.727063 2.491255 2.491248 5.649255 0.000000 1.914051 2.790990 9.212571 9.453101 4.019597 6.943338 5.146295 4.785576 6.430574 6.127403 2.709055 8.283698 0.000000 2.790990 1.914049 9.453066 9.212561 4.019585 6.943320 4.785552 5.146287 6.127362 6.430584 2.709050 8.283677 1.527652 0.000000 9.212615 9.453064 1.914052 2.790990 6.943340 4.019595 6.430559 6.127425 5.146302 4.785562 8.283701 2.709056 10.848694 10.953468 0.000000 9.453104 9.212519 2.790991 1.914050 6.943320 4.019588 6.127342 6.430601 4.785568 5.146282 8.283676 2.709051 10.953462 10.848635 1.527651 0.000000 4.644002 3.323246 5.140764 4.762488 2.137253 2.795821 1.106174 3.072456 2.194476 2.973077 2.980328 3.885013 5.452660 5.134410 6.489438 6.150804 0.000000 4.384561 2.666027 6.136271 5.074874 2.132357 3.442035 1.104690 3.404101 2.156016 3.857690 2.648408 4.579508 5.081901 4.404864 7.255469 6.796294 1.788547 0.000000 3.323260 4.643988 4.762607 5.140877 2.137252 2.795849 3.072435 1.106174 2.973031 2.194481 2.980325 3.885111 5.134417 5.452629 6.150997 6.489581 3.850859 3.759308 0.000000 2.666039 4.384578 5.074889 6.136308 2.132359 3.442039 3.404115 1.104690 3.857668 2.156015 2.648416 4.579530 4.404913 5.081921 6.796357 7.255492 3.759351 4.237152 1.788544 0.000000 5.140797 4.762546 4.644016 3.323326 2.795823 2.137252 2.194477 2.973014 1.106173 3.072420 3.885050 2.980360 6.489487 6.150872 5.452704 5.134480 3.115074 2.487504 2.746438 4.071446 0.000000 6.136283 5.074875 4.384563 2.666005 3.442035 2.132357 2.156014 3.857671 1.104689 3.404121 4.579515 2.648399 7.255475 6.796301 5.081892 4.404862 2.487502 2.472514 4.071462 4.904013 1.788545 0.000000 4.762551 5.140842 3.323181 4.643973 2.795847 2.137253 2.973094 2.194480 3.072472 1.106173 3.885074 2.980292 6.150928 6.489529 5.134350 5.452585 2.746551 4.071527 3.115076 2.487489 3.850859 3.759378 0.000000 5.074888 6.136295 2.666060 4.384577 3.442038 2.132358 3.857686 2.156016 3.404096 1.104689 4.579522 2.648425 6.796347 7.255484 4.404918 5.081931 4.071511 4.904015 2.487489 2.472517 3.759280 4.237152 1.788546 0.000000 2.471221 3.114049 9.285101 9.747963 4.328358 7.163088 5.409556 5.055673 6.773030 6.240305 3.111003 8.482779 1.099812 2.209992 11.006689 11.140885 5.501783 5.455493 5.595290 4.550530 6.995198 7.563759 6.073418 6.909142 0.000000 2.455132 3.777402 10.016491 10.296450 4.909718 7.793611 6.104051 5.522296 7.303016 6.939112 3.632901 9.123563 1.102025 2.185392 11.641943 11.808426 6.490477 6.016009 5.721972 5.067898 7.249507 8.168407 7.040989 7.511282 1.812392 0.000000 3.114046 2.471215 9.747913 9.285075 4.328317 7.163031 5.055607 5.409509 6.240217 6.772997 3.110981 8.482735 2.209992 1.099812 11.140893 11.006631 5.595243 4.550437 5.501709 5.455475 6.073315 6.909038 6.995200 7.563716 3.134063 2.488272 0.000000 3.777403 2.455132 10.296410 10.016470 4.909718 7.793603 5.522286 6.104059 6.939085 7.303047 3.632902 9.123539 2.185392 1.102026 11.808414 11.641861 5.721982 5.067863 6.490456 6.016048 7.040947 7.511252 7.249576 8.168440 2.488272 2.691131 1.812394 0.000000 9.285192 9.747970 2.471220 3.114048 7.163112 4.328354 6.773024 6.240338 5.409557 5.055655 8.482820 3.111003 11.006747 11.140948 1.099811 2.209991 6.995161 7.563760 6.073501 6.909160 5.501821 5.455467 5.595221 4.550515 11.250561 11.726172 11.239190 12.055755 0.000000 10.016510 10.296385 2.455133 3.777402 7.793600 4.909717 7.302995 6.939128 6.104058 5.522281 9.123542 3.632901 11.641909 11.808400 1.102025 2.185392 7.249452 8.168397 7.041057 7.511287 6.490519 6.016010 5.721896 5.067911 11.726075 12.446916 12.055689 12.639316 1.812391 0.000000 9.747906 9.284985 3.114047 2.471217 7.163007 4.328322 6.240185 6.773001 5.055627 5.409507 8.482695 3.110981 11.140828 11.006573 2.209991 1.099812 6.073232 6.909023 6.995238 7.563716 5.595313 4.550456 5.501669 5.455500 11.239068 12.055654 11.250391 11.725971 3.134062 2.488272 0.000000 10.296476 10.016453 3.777403 2.455132 7.793616 4.909720 6.939069 7.303068 5.522302 6.104052 9.123561 3.632902 11.808440 11.641894 2.185390 1.102025 7.040878 7.511249 7.249632 8.168452 5.722059 5.067850 6.490413 6.016048 12.055721 12.639379 11.726068 12.446873 2.488270 2.691130 1.812393 0.000000 C10H16N2S4(2+) 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 0 276.38039999999984 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)/CRV:9.3,10.3/rA:32SSSSNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s5;s3s4s6;s1;s2s13;s3;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1094459 0.1317434 0.1214135 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= 10440 NPrTT= 49208 LenC2= 8640 LenP2D= 26006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.81D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 207 207 207 207 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2090.61564197653 -2090.62740996897 -0.011767992442 -2090.81983818417 -0.192428215200 -2090.82081169273 -0.000973508554 -2090.85596874924 -0.035157056519 -2090.85776891827 -0.001800169030 -2090.85822361623 -0.000454697958 -2090.85824393061 -0.000020314380 -2090.85826084771 -0.000016917093 -2090.85826133678 -0.000000489074 -2090.85826123474 0.000000102035 -2090.85826148953 -0.000000254788 -2090.85826150424 -0.000000014704 -2090.85826150548 -0.000000001245 -2090.85826150573 -0.000000000252 -2090.85826150569 0.000000000041 -2090.85826151 16 2.084212562691e+03 -8.078690347653e+03 2.314585722571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237436. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 4.78D+02 1.19D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 1.33D+02 2.84D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 1.51D+00 2.10D-01. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 6.76D-04 2.67D-03. 69 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 4.32D-08 2.41D-05. 8 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 2.33D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 5.51D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.399 -0.001 167.019 -0.002 0.000 108.244 476.510 -0.003 374.564 -0.004 0.000 202.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1925.700S Fri Nov 3 12:05:23 2017 -88.37837 -88.37837 -88.37837 -88.37837 -14.34643 -14.34643 -10.27956 -10.27956 -10.22157 -10.22155 -10.22148 -10.22147 -10.18981 -10.18981 -10.18971 -10.18971 -7.97899 -7.97899 -7.97897 -7.97897 -6.00208 -6.00208 -6.00208 -6.00208 -5.99642 -5.99642 -5.99642 -5.99641 -5.98918 -5.98917 -5.98917 -5.98917 -1.19723 -1.17517 -1.06076 -1.04716 -1.00015 -0.98745 -0.96330 -0.95464 -0.93783 -0.90755 -0.89533 -0.85075 -0.80927 -0.80539 -0.80071 -0.74982 -0.74747 -0.73250 -0.70985 -0.69704 -0.68805 -0.68319 -0.66862 -0.66645 -0.65408 -0.64681 -0.64120 -0.64009 -0.63032 -0.61578 -0.60826 -0.60814 -0.60611 -0.60275 -0.59131 -0.57073 -0.56992 -0.56906 -0.54140 -0.53867 -0.49310 -0.48653 -0.47752 -0.47722 -0.33978 -0.33894 -0.30295 -0.30254 -0.24894 -0.24471 -0.24234 -0.24082 -0.23010 -0.22976 -0.20359 -0.17481 -0.16657 -0.13977 -0.13572 -0.12966 -0.12919 -0.12329 -0.12060 -0.11558 -0.11004 -0.10230 -0.09152 -0.08857 -0.08230 -0.08217 -0.07448 -0.06612 -0.06031 -0.05393 -0.04256 -0.03885 -0.03109 -0.02849 -0.00954 0.00542 0.00584 0.01193 0.02219 0.02520 0.03656 0.03711 0.03927 0.04153 0.06018 0.06264 0.06477 0.06690 0.07110 0.07149 0.07313 0.08130 0.08847 0.10768 0.13391 0.13847 0.14915 0.15226 0.17005 0.18486 0.19521 0.20103 0.20777 0.23690 0.26725 0.28462 0.29497 0.30252 0.30763 0.31579 0.34464 0.36162 0.36491 0.37350 0.38195 0.39635 0.42719 0.43517 0.44177 0.45401 0.51728 0.53275 0.53804 0.56079 0.56321 0.59059 0.59807 0.60221 0.62761 0.66653 0.67889 0.68313 0.69239 0.69246 0.73308 0.73595 0.76333 0.78255 0.78623 0.81416 0.84338 0.84395 0.86457 0.87553 0.88984 0.90121 0.90882 0.93600 0.94860 0.95010 0.95443 1.00565 1.01127 1.05018 1.19556 1.33497 4.83980 4.84280 4.85153 4.85385 4.86339 4.86828 4.88180 4.88525 4.95684 4.96203 4.98309 4.99883 7.07801 7.07940 7.19294 7.19384 22.12897 22.13251 22.20476 22.25130 22.25514 22.28191 22.32392 22.35088 22.35210 22.35490 31.20137 31.21290 191.31563 191.32002 191.45013 191.45130 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 S S S S N N 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 0.415330 0.415330 0.415330 0.415328 -0.030536 -0.030537 -0.395780 -0.395794 -0.395790 -0.395784 -0.379495 -0.379494 -0.581306 -0.581309 -0.581306 -0.581308 0.296431 0.296965 0.296432 0.296967 0.296431 0.296965 0.296432 0.296967 0.341295 0.332087 0.341295 0.332087 0.341296 0.332087 0.341294 0.332087 2.00000 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 S S S S N N C C C C C C C C C C 0.415330 0.415330 0.415330 0.415328 -0.030536 -0.030537 0.197617 0.197604 0.197606 0.197615 -0.379495 -0.379494 0.092077 0.092073 0.092077 0.092074 2.00000 -1.96138711e-07 -1.90092279e-05 -6.45169776e-06 2.99399132e+02 -7.52871955e-04 1.67018851e+02 -1.51924579e-03 7.98135313e-06 1.08243890e+02 -6.1742 -0.0016 0.0013 0.0033 2.4251 4.8928 20.1982 52.7874 63.3145 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0051 52.7874 63.2829 96.9820 103.0191 113.8332 144.1181 160.8490 171.2299 220.7800 221.0639 253.3145 271.3204 325.3533 353.1415 356.9010 400.8472 432.9732 438.9165 442.0462 463.8683 486.2166 549.9367 559.9305 575.3102 587.2654 589.6866 606.0856 606.1619 608.4814 797.2987 848.5127 850.1489 850.2280 851.0742 868.8248 923.9657 959.1367 959.6638 993.8061 1012.2938 1012.5466 1015.7267 1037.5830 1064.6515 1075.0880 1121.0937 1122.0327 1134.5513 1171.2394 1171.5851 1174.3385 1215.5182 1247.9199 1273.5684 1282.2137 1286.6857 1291.9880 1305.0489 1305.6423 1359.7912 1372.9148 1375.1957 1377.5717 1430.9663 1430.9677 1437.1961 1437.2144 1454.2822 1458.7068 1467.8856 1474.4334 1496.2147 1498.3923 3002.6581 3007.8486 3008.1234 3008.5853 3054.5950 3054.6000 3057.3561 3057.3812 3067.7421 3068.9685 3074.6206 3079.7532 3137.7523 3137.7593 3152.4731 3152.4773 4.5107 11.4516 4.1852 5.8522 3.2923 4.3220 3.8784 5.9812 10.1334 2.0577 2.0828 3.3255 1.7948 3.9175 5.9703 4.0094 5.6901 4.0620 3.9351 18.3774 13.4794 3.4592 7.4528 8.3535 6.8644 5.9985 7.3965 3.5841 3.6026 1.9421 5.2053 1.5890 1.5431 1.5435 4.5110 4.9971 8.5505 1.4527 1.4704 2.3547 2.5313 2.5466 2.6594 1.7847 2.4902 2.3203 1.1246 1.0435 4.4138 1.2952 1.2960 4.4596 1.0878 1.2314 1.1454 1.1858 1.2629 1.2359 1.1827 1.1821 1.2296 1.4265 1.2812 1.3174 1.0801 1.0801 1.0981 1.0979 1.1968 1.0759 1.1116 1.0787 5.9882 4.7795 1.0625 1.0598 1.0636 1.0582 1.0559 1.0559 1.0599 1.0599 1.1031 1.1031 1.1059 1.1075 1.1109 1.1110 1.1102 1.1102 0.0011 0.0188 0.0099 0.0324 0.0206 0.0330 0.0475 0.0912 0.1751 0.0591 0.0600 0.1257 0.0778 0.2443 0.4387 0.3009 0.5387 0.4487 0.4466 2.1158 1.7089 0.4818 1.3280 1.5431 1.3386 1.2189 1.5154 0.7757 0.7799 0.4237 1.9496 0.6741 0.6571 0.6574 1.9251 2.2225 4.3008 0.7874 0.7978 1.3702 1.5283 1.5383 1.6166 1.1320 1.6630 1.5801 0.8328 0.7740 3.3474 1.0468 1.0481 3.6235 0.9469 1.1298 1.0946 1.1486 1.2318 1.2155 1.1868 1.1873 1.3395 1.5842 1.4275 1.4730 1.3031 1.3031 1.3363 1.3362 1.4913 1.3488 1.4112 1.3817 7.8984 6.3224 5.6439 5.6490 5.6706 5.6436 5.8047 5.8048 5.8373 5.8373 6.1166 6.1214 6.1598 6.1891 6.4443 6.4444 6.5008 6.5008 0.1270 0.0000 0.2207 0.1592 0.2675 13.9906 2.3382 2.6841 0.0000 3.3732 0.0000 9.0897 0.0000 6.4077 0.3586 3.4028 1.7622 0.5426 1.1100 0.0000 24.3412 0.4458 0.0065 0.8283 0.0000 48.7240 0.0000 0.1400 0.0782 3.2070 0.0000 0.0269 1.3480 17.8589 5.8009 43.2435 3.1704 0.0000 1.5532 85.9151 0.0001 10.1264 14.9122 0.0000 0.0000 1.8813 2.4615 0.0025 48.9932 68.6061 0.0001 4.9987 77.7159 11.4840 0.0000 46.2931 2.4628 11.4200 38.6402 0.0000 0.5671 0.0000 39.8083 4.3492 16.3275 42.5658 6.7100 0.0010 295.1834 25.5424 0.0000 27.4609 0.0000 562.3610 0.3961 2.7679 0.0002 2.4984 3.0748 2.0257 7.3850 0.0369 0.4512 0.0000 0.0004 2.6743 8.3475 0.6481 2.1481 2.2479 16 16 16 16 7 7 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 -0.04 0.01 -0.04 0.04 0.01 -0.04 -0.04 -0.01 -0.04 0.04 -0.01 -0.04 0.00 -0.01 0.13 0.00 0.01 0.13 0.01 -0.02 0.18 -0.01 -0.02 0.18 0.01 0.02 0.18 -0.01 0.02 0.18 0.00 0.00 0.03 0.00 0.00 0.03 0.01 0.01 -0.17 -0.01 0.01 -0.17 0.01 -0.01 -0.17 -0.01 -0.01 -0.17 0.01 -0.07 0.18 0.01 -0.01 0.22 -0.01 -0.07 0.18 -0.01 -0.01 0.22 0.01 0.07 0.18 0.01 0.01 0.22 -0.01 0.07 0.18 -0.01 0.01 0.22 0.09 0.02 -0.17 -0.04 0.02 -0.23 -0.09 0.02 -0.17 0.04 0.02 -0.23 0.09 -0.02 -0.17 -0.04 -0.02 -0.23 -0.09 -0.02 -0.17 0.04 -0.02 -0.23 0.01 -0.11 0.26 0.01 0.11 -0.26 -0.01 -0.11 -0.26 -0.01 0.11 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.14 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