Gaussian 09 GINC-KIMIK2074 CBGUSER 000299024 EM64L-G09RevD.01 20-Apr-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 272.12689999999986 0 1 AuxInfo=1/0/N:20,13,19,18,14,16,10,17,12,11,15,9,8,3,6,7,4,5,2,1/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNCC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;s1;s1;s8s11;s10;s11;s2s3s10;s12;s9s16;s14s17;s2;s19;s10;s13;s13;s13;s14;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22481.inp" -scrdir="/scratch/" chk=000299024.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 000299024 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 13 13 14 14 16 16 17 18 19 19 19 20 20 20 10 11 15 19 15 8 8 9 9 12 17 13 15 21 12 14 16 22 23 24 18 25 17 26 18 27 20 28 29 30 31 32 1.4711 1.3526 1.3563 1.4727 1.2103 1.2199 1.2166 1.2198 1.2184 1.4712 1.4728 1.512 1.5397 1.1139 1.424 1.4115 1.4031 1.0999 1.0968 1.11 1.3824 1.0964 1.3967 1.1056 1.4165 1.0996 1.5113 1.1064 1.1044 1.0981 1.1008 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 15 4 4 5 6 6 7 1 1 1 13 13 15 1 1 12 8 8 11 10 10 10 22 22 23 11 11 18 2 2 3 12 12 17 9 9 16 14 14 17 2 2 2 20 20 28 19 19 19 30 30 31 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 19 5 12 12 7 17 17 13 15 21 15 21 21 12 14 14 11 16 16 22 23 24 23 24 24 18 25 25 3 10 10 17 26 26 16 18 18 17 27 27 20 28 29 28 29 29 30 31 32 31 32 32 121.4865 118.0564 125.2536 116.8284 117.9178 125.2609 117.2365 117.5025 101.0927 108.1718 109.6032 115.045 113.4645 109.0099 113.8066 125.8356 120.3577 121.4359 119.1314 119.4325 112.4427 112.2554 110.2443 108.7304 106.349 106.4795 119.745 120.4119 119.7568 123.8142 111.4245 124.7466 119.4696 119.8351 120.6951 119.7564 119.2126 121.0297 119.9578 120.9937 119.048 109.8271 100.074 108.336 113.6441 113.0327 111.0435 111.2814 111.4711 111.909 107.1258 107.4501 107.3539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 19 19 15 15 15 4 4 5 5 6 6 7 7 1 1 1 15 15 15 21 21 21 1 1 13 13 21 21 1 1 14 14 1 1 12 12 8 8 11 11 11 11 25 25 12 12 26 26 9 9 16 16 2 2 2 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 11 11 15 15 19 19 19 12 12 12 12 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 13 15 21 12 14 3 10 20 28 29 11 16 11 16 16 18 16 18 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 8 16 8 16 18 25 18 25 17 26 17 26 17 27 17 27 9 18 9 18 14 27 14 27 30 31 32 30 31 32 30 31 32 160.466 -78.3098 40.4294 -171.3219 8.7906 -0.9817 -179.64 77.3288 -162.8656 -46.5648 179.3693 -0.4818 -0.5023 179.6465 179.2979 -1.1052 -0.5868 179.0101 145.2045 -91.8104 26.7189 28.9475 151.9326 -89.5381 -97.5491 25.4359 143.9653 -102.5702 78.7865 9.5707 -169.0727 138.3145 -40.3289 -0.3097 179.541 179.5845 -0.5648 -179.5518 3.8333 0.5675 -176.0474 179.7226 -0.115 -0.1316 -179.9691 0.1225 -179.6217 176.7598 -2.9844 -179.5819 0.8286 0.2542 -179.3353 179.5767 -0.6741 -0.8316 178.9176 171.3889 -69.0869 51.1553 60.2373 179.7616 -59.9963 -67.5019 52.0223 172.2645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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= 54412 LenC2= 8904 LenP2D= 28679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.40D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00226 0.00271 0.00542 0.00628 0.00727 0.00833 0.01581 0.01634 0.01748 0.01991 0.02072 0.02097 0.02122 0.02166 0.02279 0.02341 0.04016 0.04441 0.05067 0.05117 0.05520 0.05612 0.05805 0.05856 0.05886 0.05919 0.08645 0.09676 0.10177 0.11635 0.13730 0.15360 0.15630 0.15932 0.15970 0.15995 0.16013 0.16017 0.16042 0.16132 0.18628 0.18766 0.21459 0.22258 0.22354 0.23929 0.24755 0.24882 0.24976 0.24994 0.25026 0.25097 0.25137 0.26172 0.27120 0.28947 0.31224 0.31630 0.32051 0.32242 0.32678 0.32999 0.33014 0.33204 0.33583 0.33666 0.33740 0.33885 0.33939 0.34011 0.34059 0.34345 0.35411 0.35695 0.38085 0.40618 0.41862 0.43763 0.45394 0.46024 0.48323 0.51515 0.54127 0.61429 0.61754 0.95469 0.95711 0.96816 0.99335 RFO step: Lambda=-5.50558152D-08. 1 2 3 0.00135105 0.00000132 0.00000000 0.00000090 0.00000015 0.00000015 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 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 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 2.82832 2.61125 2.59868 2.84251 2.37365 2.44450 2.43036 2.44200 2.43953 2.80516 2.79380 2.88536 2.91621 2.09037 2.70743 2.69073 2.65343 2.08720 2.08335 2.08011 2.65066 2.06600 2.65704 2.06550 2.66939 2.06557 2.89048 2.07989 2.08607 2.08908 2.08395 2.08510 2.09269 2.04527 2.17297 2.03784 2.07187 2.16987 2.05405 2.05927 1.83690 1.92562 1.90216 1.97868 1.95158 1.86855 2.04984 2.16973 2.06300 2.12978 2.03531 2.11806 1.92168 1.91746 1.92158 1.89602 1.90066 1.90609 2.10680 2.10052 2.07558 2.17995 1.94834 2.15490 2.07265 2.10125 2.10928 2.07838 2.08578 2.11902 2.08638 2.11428 2.08252 1.92767 1.79886 1.88882 1.96338 1.94960 1.92858 1.90856 1.93840 1.93731 1.88615 1.88648 1.90550 2.81283 -1.32979 0.71712 -2.98142 0.12196 -0.01807 3.12413 1.50120 -2.68099 -0.63794 2.58614 -0.54699 -0.58794 2.56212 3.13165 -0.01095 -0.00917 3.13141 3.14007 -1.05563 1.04425 1.03402 3.12150 -1.06181 -1.08039 1.00710 3.10697 -1.20542 1.93676 0.84969 -2.29131 3.01017 -0.13083 -0.05716 3.07557 3.12024 -0.03021 -3.09394 0.07362 0.00918 -3.10645 -3.11770 0.02556 0.03230 -3.10762 0.00888 -3.13160 3.12488 -0.01561 3.12708 -0.01348 -0.01619 3.12643 3.13569 -0.00699 -0.00693 3.13357 3.05213 -1.15102 0.97235 1.05278 3.13282 -1.02700 -1.12790 0.95214 3.07551 -0.00003 -0.00006 0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00001 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-0.00038 -0.00036 -0.00013 -0.00018 -0.00017 0.00007 2.82816 2.61115 2.59872 2.84249 2.37367 2.44452 2.43030 2.44196 2.43946 2.80525 2.79392 2.88536 2.91601 2.09039 2.70733 2.69074 2.65351 2.08719 2.08336 2.08011 2.65067 2.06601 2.65704 2.06546 2.66938 2.06556 2.89051 2.07989 2.08608 2.08910 2.08390 2.08509 2.09272 2.04517 2.17302 2.03773 2.07193 2.16993 2.05403 2.05922 1.83683 1.92559 1.90225 1.97886 1.95149 1.86846 2.04982 2.16972 2.06304 2.12979 2.03522 2.11814 1.92173 1.91730 1.92161 1.89606 1.90072 1.90607 2.10674 2.10045 2.07571 2.17995 1.94839 2.15484 2.07250 2.10125 2.10944 2.07835 2.08571 2.11913 2.08637 2.11429 2.08253 1.92802 1.79874 1.88880 1.96327 1.94955 1.92853 1.90834 1.93850 1.93731 1.88622 1.88639 1.90564 2.81331 -1.32916 0.71768 -2.98272 0.12072 -0.01745 3.12444 1.49924 -2.68299 -0.64006 2.58510 -0.54817 -0.58915 2.56076 3.13157 -0.01113 -0.00912 3.13137 3.14116 -1.05455 1.04521 1.03509 3.12256 -1.06086 -1.07927 1.00820 3.10797 -1.20563 1.93626 0.84950 -2.29180 3.00992 -0.13138 -0.05772 3.07516 3.11963 -0.03067 -3.09359 0.07418 0.00958 -3.10583 -3.11736 0.02586 0.03250 -3.10747 0.00880 -3.13176 3.12457 -0.01598 3.12711 -0.01336 -0.01612 3.12660 3.13561 -0.00700 -0.00712 3.13346 3.05176 -1.15138 0.97223 1.05241 3.13246 -1.02712 -1.12808 0.95197 3.07557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.005056 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.538229e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 13 13 14 14 16 16 17 18 19 19 19 20 20 20 10 11 15 19 15 8 8 9 9 12 17 13 15 21 12 14 16 22 23 24 18 25 17 26 18 27 20 28 29 30 31 32 1.4967 1.3818 1.3752 1.5042 1.2561 1.2936 1.2861 1.2923 1.2909 1.4844 1.4784 1.5269 1.5432 1.1062 1.4327 1.4239 1.4041 1.1045 1.1025 1.1007 1.4027 1.0933 1.406 1.093 1.4126 1.0931 1.5296 1.1006 1.1039 1.1055 1.1028 1.1034 -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 = -0.0001|-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 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 10 15 4 4 5 6 6 7 1 1 1 13 13 15 1 1 12 8 8 11 10 10 10 22 22 23 11 11 18 2 2 3 12 12 17 9 9 16 14 14 17 2 2 2 20 20 28 19 19 19 30 30 31 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 19 5 12 12 7 17 17 13 15 21 15 21 21 12 14 14 11 16 16 22 23 24 23 24 24 18 25 25 3 10 10 17 26 26 16 18 18 17 27 27 20 28 29 28 29 29 30 31 32 31 32 32 119.9024 117.1855 124.5023 116.7595 118.7095 124.3244 117.6882 117.9874 105.2465 110.33 108.9858 113.3697 111.817 107.0599 117.4472 124.3166 118.2015 122.0273 116.6147 121.3562 110.1043 109.8626 110.0983 108.6339 108.8999 109.2111 120.7106 120.3509 118.9221 124.9017 111.6318 123.4665 118.7541 120.393 120.8528 119.0823 119.5065 121.4112 119.5406 121.1396 119.3198 110.4471 103.0674 108.2211 112.4937 111.7036 110.4997 109.3523 111.062 110.9996 108.0685 108.0874 109.1773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 19 19 15 15 15 4 4 5 5 6 6 7 7 1 1 1 15 15 15 21 21 21 1 1 13 13 21 21 1 1 14 14 1 1 12 12 8 8 11 11 11 11 25 25 12 12 26 26 9 9 16 16 2 2 2 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 10 10 10 11 11 15 15 19 19 19 12 12 12 12 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 13 15 21 12 14 3 10 20 28 29 11 16 11 16 16 18 16 18 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 8 16 8 16 18 25 18 25 17 26 17 26 17 27 17 27 9 18 9 18 14 27 14 27 30 31 32 30 31 32 30 31 161.1633 -76.1916 41.0879 -170.8229 6.9879 -1.0352 178.9994 86.0126 -153.6097 -36.5512 148.1747 -31.3402 -33.6864 146.7986 179.4302 -0.6275 -0.5257 179.4166 179.9127 -60.4831 59.8309 59.2448 178.8489 -60.8371 -61.9016 57.7025 178.0165 -69.0656 110.9684 48.6838 -131.2822 172.4699 -7.496 -3.2748 176.2174 178.7768 -1.731 -177.2695 4.2182 0.5261 -177.9862 -178.6311 1.4647 1.8505 -178.0538 0.509 -179.4275 179.0422 -0.8943 179.1686 -0.7726 -0.9276 179.1312 179.6617 -0.4006 -0.3973 179.5403 174.8741 -65.9484 55.7116 60.32 179.4975 -58.8425 -64.6239 54.5536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.12689999999986 AuxInfo=1/0/N:20,13,19,18,14,16,10,17,12,11,15,9,8,3,6,7,4,5,2,1/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNCC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;s1;s1;s8s11;s10;s11;s2s3s10;s12;s9s16;s14s17;s2;s19;s10;s13;s13;s13;s14;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.245847 0.000000 3.103078 2.265262 0.000000 3.953961 6.792387 6.633793 0.000000 2.369702 4.948682 5.284019 2.163687 0.000000 6.277865 8.501732 6.641942 6.199540 7.023250 0.000000 6.251336 8.897442 7.438283 4.827304 6.224184 2.165207 0.000000 2.737334 5.627248 5.499764 1.219873 1.216627 6.022983 5.053931 0.000000 5.609976 8.096709 6.467240 5.031759 6.030281 1.219757 1.218375 4.960181 0.000000 1.471148 2.394928 2.441243 5.408463 3.670826 7.048694 7.376202 4.190747 6.579782 0.000000 1.352647 4.198771 3.322360 3.598349 2.787018 4.933015 4.953239 2.525336 4.262735 2.464268 0.000000 2.326450 5.323379 4.630037 2.296172 2.306648 4.719988 4.133589 1.471184 3.767137 3.710809 1.423984 0.000000 2.303545 2.686291 3.711474 5.737779 3.701892 8.380289 8.489452 4.568005 7.807645 1.511993 3.584919 4.545032 0.000000 2.461247 4.557620 2.976235 4.756161 4.196276 4.108127 4.726117 3.814957 3.761661 2.955195 1.411535 2.460054 4.358733 0.000000 2.438790 1.356286 1.210317 6.212249 4.567716 7.259395 7.789852 5.021065 6.916583 1.539677 3.138582 4.422965 2.574440 3.275766 0.000000 3.622415 6.483331 5.429684 2.708259 3.565415 3.563393 2.731838 2.478453 2.482301 4.895188 2.441294 1.403070 5.868937 2.826866 5.476210 0.000000 4.137465 6.701621 5.208746 4.104023 4.723313 2.302446 2.304522 3.759155 1.472790 5.133657 2.790048 2.418179 6.343927 2.423459 5.535457 1.396712 0.000000 3.690985 5.854247 4.100413 4.954498 4.980794 2.726694 3.578209 4.288376 2.492403 4.332568 2.416517 2.817231 5.706356 1.382363 4.584313 2.448901 1.416531 0.000000 4.533904 1.472748 2.738429 7.851853 6.138464 9.146092 9.662842 6.744084 8.836023 3.779992 5.299375 6.385412 4.144667 5.468591 2.426412 7.425004 7.531344 6.638750 0.000000 5.481660 2.441892 3.146737 9.085942 7.353819 9.728572 10.517329 7.933012 9.579033 4.432095 6.187463 7.423370 4.822416 6.097268 3.096577 8.402106 8.321132 7.245085 1.511285 0.000000 2.122379 3.230948 2.687252 5.868504 4.349984 6.716185 7.263848 4.689696 6.377750 1.113855 2.664248 3.983086 2.206350 2.743953 2.174517 4.985705 5.002114 4.049619 4.506584 4.869999 0.000000 3.230162 2.336774 3.840097 6.722674 4.635086 9.227986 9.447667 5.554903 8.718606 2.183037 4.499456 5.531066 1.099896 5.136894 2.678220 6.847832 7.256934 6.514530 3.653575 4.168984 2.827170 0.000000 2.844879 3.728517 4.522320 5.945682 4.010856 8.609633 8.695099 4.838552 8.037427 2.178390 3.985763 4.853922 1.096839 4.732576 3.482454 6.128375 6.609507 6.013747 5.174267 5.706277 2.412963 1.785390 0.000000 2.287231 2.987976 4.235419 5.100388 2.957906 8.555354 8.399798 3.996499 7.849937 2.163247 3.627826 4.297945 1.109982 4.677121 3.081965 5.690666 6.383912 5.961450 4.379788 5.327048 3.053377 1.768939 1.768004 0.000000 2.763431 4.079690 2.234044 5.731773 4.880904 4.772170 5.690114 4.703555 4.639639 2.678617 2.182036 3.455088 4.173444 1.096378 2.729362 3.922035 3.417892 2.148815 4.907717 5.311344 2.290980 4.775595 4.589101 4.707437 0.000000 4.501410 7.397621 6.472803 2.394458 3.897220 3.920198 2.442028 2.689135 2.711944 5.856724 3.445904 2.175861 6.699913 3.932424 6.472082 1.105577 2.179360 3.453676 8.328246 9.382234 6.001169 7.701898 6.920980 6.395337 5.027434 0.000000 4.614664 6.419135 4.421012 6.024404 6.065424 2.404087 3.897576 5.387377 2.688872 5.028839 3.423084 3.916372 6.468199 2.164593 5.113998 3.433381 2.174442 1.099583 7.070229 7.495251 4.603176 7.194163 6.762978 6.839981 2.493244 4.345868 0.000000 5.014534 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85917 0.95454 0.90290 1.02220 1.20836 1.20420 0.19281 0.36154 0.37623 1.13234 0.85931 0.95060 0.87642 1.06126 1.21642 1.16560 0.21777 0.38965 0.36788 1.13244 0.85921 0.97200 0.83946 1.22738 1.07783 1.10923 0.40594 0.20964 0.38368 1.13259 0.85893 0.98144 0.90686 1.05637 1.26462 1.03114 0.25436 0.37624 0.31941 1.13261 0.85887 0.98512 0.90605 0.99422 1.26430 1.08930 0.20793 0.36069 0.35190 1.13259 0.85893 0.98201 0.90468 1.33759 0.93652 1.07731 0.42191 0.18375 0.34722 1.13260 0.85893 0.98257 0.90584 1.10450 1.22561 1.02031 0.28273 0.35246 0.31149 1.15947 0.83053 0.89979 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0.18877 0.18298 0.18441 0.51001 0.23541 0.50632 0.25504 0.51239 0.26108 0.49998 0.22328 0.50382 0.19855 0.49237 0.17677 0.50321 0.20764 0.51355 0.25688 0.51091 0.25430 0.50888 0.25746 0.50856 0.23477 0.51007 0.25878 -8.0045 -1.6407 2.8419 8.6510 -116.2476 -133.9291 -109.5233 8.7353 5.7437 4.1881 3.6524 -14.0291 10.3767 8.7353 5.7437 4.1881 -196.0626 8.7245 -4.5311 -25.1994 33.8451 9.8760 0.4266 5.9738 16.9784 -2.8983 -6375.1231 -2164.0533 -524.6500 490.1820 551.9525 130.5800 81.5727 319.8078 41.9167 -1553.0195 -1135.5473 -415.3083 27.3852 139.9168 17.8466 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 0 272.12689999999986 AuxInfo=1/0/N:20,13,19,18,14,16,10,17,12,11,15,9,8,3,6,7,4,5,2,1/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNCC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;s1;s1;s8s11;s10;s11;s2s3s10;s12;s9s16;s14s17;s2;s19;s10;s13;s13;s13;s14;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987849 0.000000 3.422692 2.333549 0.000000 4.033930 6.625123 7.241871 0.000000 2.702732 4.666476 5.821925 2.282994 0.000000 6.401395 8.175612 6.995097 6.319478 7.095931 0.000000 6.377331 8.549557 7.946744 4.890221 6.183847 2.284250 0.000000 2.857920 5.343163 6.024333 1.293572 1.286089 6.084183 5.043382 0.000000 5.683399 7.711110 6.865073 5.085609 6.013376 1.292251 1.290944 4.943184 0.000000 1.496683 2.416012 2.469213 5.488399 4.096962 7.104595 7.471259 4.346579 6.606487 0.000000 1.381814 3.857152 3.720249 3.630911 2.942586 5.035418 5.042614 2.551846 4.304745 2.492289 0.000000 2.405642 4.966622 5.098027 2.367697 2.385729 4.790851 4.172449 1.484428 3.769076 3.785719 1.432710 0.000000 2.402766 2.878534 3.615878 5.943301 4.398264 8.507684 8.687034 4.897671 7.923289 1.526865 3.692981 4.749211 0.000000 2.480983 4.240135 3.281361 4.780925 4.327946 4.178143 4.807499 3.832045 3.782453 2.937053 1.423874 2.451158 4.388714 0.000000 2.495271 1.375161 1.256084 6.438735 4.819871 7.296818 7.898000 5.192284 6.943872 1.543190 3.179475 4.511725 2.565546 3.253175 0.000000 3.703702 6.109055 5.911685 2.775069 3.560585 3.641644 2.769105 2.458179 2.486661 4.956262 2.473435 1.404136 6.048286 2.837037 5.555847 0.000000 4.205311 6.322356 5.615072 4.161224 4.745883 2.372991 2.375613 3.753609 1.478418 5.159135 2.826331 2.418270 6.459727 2.432421 5.563936 1.406047 0.000000 3.745451 5.517980 4.422906 4.997364 5.065584 2.775937 3.652638 4.301143 2.497649 4.335184 2.456599 2.817875 5.766258 1.402671 4.577409 2.458175 1.412580 0.000000 4.364576 1.504193 2.798148 7.790595 5.799926 8.766573 9.287880 6.499322 8.419361 3.822294 5.010066 6.063562 4.318758 5.166185 2.458405 7.061897 7.140300 6.287491 0.000000 5.434584 2.491932 3.361799 9.096391 7.076848 9.975096 10.652273 7.809633 9.716832 4.552724 6.214399 7.378593 4.750495 6.282103 3.227769 8.415644 8.430936 7.454435 1.529577 0.000000 2.130947 3.327414 2.564091 5.824985 4.807478 6.711701 7.298583 4.795445 6.345296 1.106178 2.668234 4.008107 2.193251 2.697392 2.146313 4.987636 4.971129 4.006616 4.596515 5.205698 0.000000 3.383316 3.170887 3.649535 7.031676 5.491339 9.189116 9.562404 5.987928 8.717092 2.170386 4.587067 5.749477 1.104497 5.055018 2.814847 6.998535 7.276504 6.436940 4.421319 4.492832 2.549199 0.000000 2.636682 3.912808 4.497524 5.582246 4.344866 8.576515 8.605504 4.711598 7.924952 2.165780 3.834015 4.697715 1.102462 4.642149 3.512401 5.976233 6.489200 5.934126 5.383814 5.851599 2.517879 1.792616 0.000000 2.633902 2.591375 4.027707 5.886815 4.042413 8.987358 8.993369 4.807917 8.314389 2.167497 4.009648 4.904228 1.100747 4.893497 2.825717 6.274994 6.835973 6.261159 3.979247 4.476694 3.099992 1.794206 1.796022 0.000000 2.763469 3.856319 2.397841 5.753874 5.046577 4.819767 5.767344 4.733224 4.651407 2.625529 2.189942 3.450454 4.131511 1.093278 2.666898 3.930067 3.418096 2.155462 4.694980 5.629336 2.214317 4.585125 4.540573 4.741513 0.000000 4.575729 7.010924 6.971685 2.480328 3.832001 3.990057 2.449613 2.650301 2.708441 5.916379 3.463477 2.172376 6.895258 3.929949 6.559258 1.093015 2.178974 3.449799 7.951529 9.345102 5.993750 7.892293 6.740260 7.045594 5.023005 0.000000 4.652313 6.097708 4.644183 6.058668 6.140693 2.433189 3.977712 5.393225 2.696711 5.002990 3.453675 3.910562 6.478591 2.178978 5.067826 3.438195 2.168479 1.093050 6.714794 7.783304 4.535206 7.023120 6.699951 7.045243 2.496781 4.339310 0.000000 4.696114 2.054900 3.782719 7.708573 5.608058 9.168685 9.469488 6.444492 8.716301 4.436896 5.353299 6.207245 4.804347 5.703927 3.265896 7.221498 7.452572 6.772768 1.100629 2.199805 5.337761 5.042135 5.815705 4.237292 5.408948 8.010033 7.291448 0.000000 4.530564 2.125937 2.491444 7.867656 6.059661 8.065348 8.759411 6.585261 7.834039 4.064514 4.881041 5.940894 4.887406 4.774515 2.583359 6.762083 6.655906 5.740300 1.103900 2.192495 4.669542 5.030526 5.915247 4.715847 4.265596 7.680328 6.040229 1.811343 0.000000 6.404010 3.444690 4.181812 9.939490 7.900070 10.565133 11.293812 8.649718 10.360605 5.599309 7.091995 8.207818 5.848021 7.091248 4.205874 9.175949 9.142043 8.172082 2.163883 1.105493 6.233652 5.591672 6.948854 5.528668 6.440811 10.085851 8.433465 2.537727 2.555776 0.000000 5.481020 2.805790 2.895600 9.347499 7.465906 9.770014 10.639800 8.068786 9.618464 4.384049 6.204400 7.487297 4.666698 6.084585 3.062634 8.475966 8.354322 7.249352 2.183601 1.102779 4.824936 4.242358 5.747271 4.645756 5.283699 9.468655 7.470059 3.113569 2.516916 1.787305 0.000000 5.584658 2.723334 4.028399 9.193662 7.086377 10.686611 11.220858 7.934377 10.336930 4.684899 6.555968 7.679568 4.522316 6.812986 3.618736 8.830133 8.985643 8.071925 2.183275 1.103385 5.425263 4.188900 5.588069 4.107826 6.214380 9.723697 8.495281 2.552505 3.108919 1.788010 1.798053 0.000000 0.5081602 0.1801162 0.1481816 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= 215 215 215 215 215 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 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 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 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 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 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= 54412 LenC2= 8880 LenP2D= 28503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.72D-04 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1060.35117894976 -1060.25666988877 0.094509060988 -1060.82902438891 -0.572354500142 -1060.78483127291 0.044193116009 -1060.88607028570 -0.101239012793 -1060.94545281155 -0.059382525855 -1060.94689493216 -0.001442120610 -1060.95189735944 -0.005002427273 -1060.95201302723 -0.000115667796 -1060.95205318306 -0.000040155825 -1060.95205826947 -0.000005086411 -1060.95216123712 -0.000102967654 -1060.95216132457 -0.000000087448 -1060.95216140018 -0.000000075613 -1060.95216148509 -0.000000084908 -1060.95216158791 -0.000000102817 -1060.95216159409 -0.000000006179 -1060.95216159450 -0.000000000412 -1060.95216159463 -0.000000000126 -1060.95216159465 -0.000000000028 -1060.95216159 20 1.058013906896e+03 -5.642306266459e+03 1.944705214779e+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= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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. -3.14921130e+00 -6.45514088e-01 1.11809285e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010701135 -0.007498715 0.004665588 -0.003065972 0.017200636 0.001037919 0.020741262 -0.065635297 -0.011764211 0.080283821 0.041587880 -0.044536341 -0.079781080 0.054822324 0.012256882 0.006029662 -0.093427004 0.030203174 0.071122780 0.051414578 -0.045787753 0.007163279 -0.067595372 0.019772489 -0.061482644 0.034468849 0.011781905 -0.003619935 0.001902526 0.002959396 0.008549719 0.005174978 -0.005474015 0.008527514 -0.022790969 0.003491140 -0.013986209 0.015448968 0.004698830 -0.010710032 -0.001751514 0.006385659 -0.010793069 0.050294438 0.019554874 0.010862156 0.011102180 -0.008008210 -0.016350971 0.001273594 0.005427395 0.015687179 -0.012026860 -0.000817476 -0.003784119 0.008082115 -0.009336931 -0.004234812 -0.010466784 0.005548681 -0.002704799 0.000308085 -0.003941197 -0.000273611 -0.001675142 0.002788069 0.002946237 -0.000449759 0.003966275 0.000096998 -0.006312146 0.001385852 0.002481946 0.002478239 -0.001897363 -0.005713496 -0.003616411 0.003655935 -0.000005947 0.003963709 -0.001215591 -0.002015608 -0.007565897 -0.002786557 -0.002172249 -0.001229855 -0.000762916 -0.002845963 -0.001000799 -0.003941341 0.001942352 -0.000997338 -0.000781307 -0.002193256 0.004516763 0.001471146 0.093427004 0.025144889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.99578031411 -1060.99583403161 -0.000053717501 -1060.99583173668 0.000002294936 -1060.99583412803 -0.000002391353 -1060.99583454759 -0.000000419563 -1060.99583469512 -0.000000147528 -1060.99583470451 -0.000000009391 -1060.99583470655 -0.000000002039 -1060.99583470666 -0.000000000104 -1060.99583470672 -0.000000000066 -1060.99583470669 0.000000000029 -1060.99583471 11 1.056459519986e+03 -5.584736622416e+03 1.916878945737e+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= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846275 -18.839413 -18.812600 -18.810465 -18.810160 -18.810085 -18.797076 -14.224286 -14.222184 -10.063312 -10.032770 -10.014276 -10.002245 -9.994406 -9.982139 -9.967889 -9.965174 -9.957177 -9.920923 -9.915516 -1.121949 -1.119872 -1.045671 -1.022927 -0.965687 -0.965506 -0.964683 -0.849565 -0.784990 -0.761877 -0.746183 -0.720531 -0.674332 -0.658421 -0.636720 -0.615758 -0.587918 -0.554178 -0.539013 -0.525406 -0.504271 -0.499124 -0.485852 -0.482106 -0.480008 -0.471129 -0.451707 -0.448288 -0.442908 -0.442414 -0.433610 -0.430730 -0.416148 -0.400418 -0.396329 -0.384265 -0.381307 -0.371639 -0.363684 -0.361830 -0.348976 -0.339004 -0.331747 -0.318178 -0.291101 -0.288469 -0.277346 -0.276571 -0.268271 -0.267277 -0.262851 -0.250504 -0.248353 -0.242911 -0.148933 -0.146560 -0.096403 -0.081414 -0.059549 0.011529 0.019380 0.042345 0.057843 0.062066 0.071302 0.079234 0.083874 0.089950 0.100648 0.114913 0.117432 0.125952 0.133857 0.135480 0.139418 0.141539 0.145192 0.148315 0.158391 0.161911 0.172661 0.177670 0.185876 0.189416 0.195594 0.212386 0.214982 0.223148 0.229907 0.236844 0.237750 0.249089 0.253031 0.268965 0.275938 0.282838 0.286483 0.294380 0.300329 0.302941 0.307157 0.316593 0.323313 0.339694 0.344104 0.352045 0.354231 0.358746 0.369905 0.371656 0.383771 0.395304 0.416450 0.424095 0.432985 0.438888 0.449284 0.457247 0.480896 0.493506 0.500770 0.517829 0.519513 0.527231 0.530848 0.553078 0.557704 0.569567 0.575863 0.606502 0.614240 0.628492 0.649829 0.662512 0.668052 0.680208 0.687317 0.702043 0.728863 0.730343 0.749268 0.760185 0.775603 0.788290 0.796281 0.807143 0.832229 0.848708 0.851249 0.858875 0.877595 0.899686 0.907045 0.928469 0.938571 0.954816 0.963868 0.998098 1.013480 1.029494 1.039145 1.053973 1.059325 1.074319 1.078361 1.091786 1.107704 1.120807 1.186938 1.228049 1.250085 1.263531 1.289812 1.299816 1.351271 1.378174 1.414135 1.533534 1.556616 1.667226 1.697396 1.725588 1.749981 1.809406 22.201105 22.369936 22.462549 22.500585 22.531950 22.542644 22.589361 22.606626 22.609271 22.663204 22.729833 31.311431 31.341661 41.436625 41.441359 41.477724 41.515436 41.525205 41.539988 41.551108 29.115027 29.115347 29.116594 29.116828 29.116649 29.116902 29.116827 22.047110 22.046806 15.956237 15.956037 15.958292 15.953476 15.953952 15.959522 15.952936 15.953995 15.953696 15.955418 15.956756 2.494905 2.494702 2.462851 2.569135 2.820717 2.819558 2.816072 1.640158 1.833704 1.743207 1.774553 1.571555 2.046017 1.994312 1.592039 1.630535 1.579409 2.097179 1.929918 1.591542 2.433094 1.593088 1.375449 2.068210 1.686291 1.846632 2.277582 1.747855 1.973313 1.879562 1.677782 1.598988 1.654907 1.354399 1.566373 1.384791 1.365671 1.403260 1.301162 1.344033 1.531113 1.680623 1.782864 1.935130 1.612984 2.108369 2.485565 2.409522 2.388767 2.196762 2.401387 2.203151 2.570090 2.470512 2.462356 2.572771 2.386774 1.714978 2.105856 2.326977 2.369735 2.798036 2.196884 2.003265 2.806929 1.219776 1.409507 1.409820 1.680210 1.767781 1.724442 1.588454 1.539350 1.444245 1.738606 2.066751 1.940311 1.747489 1.184942 1.411303 1.624845 1.377135 1.599614 2.275744 2.456200 1.824329 2.589178 1.527066 1.634006 2.024722 1.561708 1.933085 1.477056 1.271339 1.684896 1.723438 1.568766 1.522890 1.709305 1.585057 1.865773 1.869918 1.615599 2.003322 2.165714 2.117090 2.008646 2.277321 2.433491 2.200511 2.414492 1.866013 2.022625 2.065461 2.004364 1.974930 2.557882 2.200014 1.970675 2.181092 2.323533 2.544968 2.007754 2.217330 2.734324 2.214182 2.916160 2.736364 2.561781 2.096048 2.230581 2.517231 2.386550 2.482105 2.484206 2.399287 2.477959 2.467603 2.311680 2.431756 2.638423 2.538103 2.615485 2.612572 2.441023 2.306669 2.496349 2.738318 2.896637 2.777751 2.671257 2.644351 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85924 0.95036 0.91904 1.03292 1.19442 1.19001 0.22411 0.35698 0.35634 1.13241 0.85926 0.95307 0.89786 1.11782 1.19497 1.10145 0.31392 0.38526 0.28242 1.13254 0.85913 0.97610 0.86122 1.16198 1.06116 1.14925 0.41390 0.21699 0.40904 1.13278 0.85880 0.99301 0.93165 1.00913 1.18402 1.08711 0.25645 0.36091 0.37877 1.13279 0.85877 0.99624 0.92828 0.95056 1.29895 1.02685 0.21788 0.41251 0.34287 1.13277 0.85882 0.99199 0.92943 1.31897 0.88814 1.07735 0.43748 0.20189 0.36623 1.13277 0.85881 0.99251 0.93034 1.08662 1.20095 0.99609 0.31098 0.36839 0.32063 1.15966 0.83050 0.89289 0.65042 0.94642 0.99209 0.97157 0.06007 0.18976 0.29646 1.15966 0.83047 0.89434 0.64372 0.99054 0.95844 0.96199 0.18407 0.10542 0.25109 1.17447 0.81391 0.74659 0.62414 0.80752 0.90093 0.83408 0.06198 0.08690 0.08149 1.17445 0.81391 0.78068 0.29757 0.79510 0.90635 0.83102 -0.04618 0.05714 0.10645 1.17431 0.81391 0.75693 0.41188 0.92984 0.78878 0.87154 -0.11916 -0.03636 0.14447 1.17420 0.81430 0.72540 0.71380 0.91378 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-0.192631 -0.165707 -0.203072 -0.198095 0.010160 0.020274 -0.132015 0.283509 0.263854 -0.699669 -0.285520 0.275629 -0.478735 0.428519 -0.404548 -0.259794 -0.661755 0.253589 0.219198 0.242066 0.265715 0.303789 0.331818 0.295305 0.236968 0.237749 0.228061 0.248216 0.232656 0.00000 -3.05376320e+00 -5.79574389e-01 1.05595572e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7619 -1.4731 2.6840 8.3439 -119.1256 -135.6814 -109.7763 7.2116 6.3295 8.1113 2.4022 -14.1537 11.7515 7.2116 6.3295 8.1113 -193.4683 11.3637 0.2682 -22.7435 42.0006 9.0545 0.1262 11.8945 14.9361 -24.5351 -6383.1105 -2145.2502 -723.3136 438.0319 659.1431 81.0636 118.7951 390.9571 62.0888 -1564.8825 -1150.3889 -453.9907 50.1567 182.9925 14.9683 0 -1060.9958347 3.315E-9 1.788E-5 1.7859678,-10.5228945,8.7369267,5.3616755,4.7058311,6.0305528 C01 [X(C11H12N2O7)] -3.0537632 -0.5795744 1.0559557 @ 0.000029060 -0.000027083 0.000026981 0.000030211 0.000014523 -0.000040534 0.000023003 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0.000000180 0.000002309 -0.000010768 -0.000002308 0.000002070 -0.000008730 -0.000002157 -0.000000558 -0.000007386 272.12689999999986 AuxInfo=1/0/N:20,13,19,18,14,16,10,17,12,11,15,9,8,3,6,7,4,5,2,1/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNCC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;s1;s1;s8s11;s10;s11;s2s3s10;s12;s9s16;s14s17;s2;s19;s10;s13;s13;s13;s14;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000299024 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H12N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.12689999999986 0 1 AuxInfo=1/0/N:20,13,19,18,14,16,10,17,12,11,15,9,8,3,6,7,4,5,2,1/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNCC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;s1;s1;s8s11;s10;s11;s2s3s10;s12;s9s16;s14s17;s2;s19;s10;s13;s13;s13;s14;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29000.inp" -scrdir="/scratch/" chk=000299024-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 000299024 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000199 0.000047 0.103707 0.030293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.4023298708 224 528 224 74 74 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 0 272.12689999999986 AuxInfo=1/0/N:20,13,19,18,14,16,10,17,12,11,15,9,8,3,6,7,4,5,2,1/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNCC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;s1;s1;s8s11;s10;s11;s2s3s10;s12;s9s16;s14s17;s2;s19;s10;s13;s13;s13;s14;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987849 0.000000 3.422692 2.333549 0.000000 4.033930 6.625123 7.241871 0.000000 2.702732 4.666476 5.821925 2.282994 0.000000 6.401394 8.175612 6.995096 6.319478 7.095930 0.000000 6.377331 8.549557 7.946744 4.890221 6.183847 2.284250 0.000000 2.857920 5.343163 6.024334 1.293571 1.286089 6.084183 5.043382 0.000000 5.683399 7.711111 6.865073 5.085609 6.013377 1.292251 1.290944 4.943185 0.000000 1.496684 2.416011 2.469213 5.488399 4.096962 7.104595 7.471260 4.346580 6.606488 0.000000 1.381814 3.857152 3.720248 3.630911 2.942586 5.035418 5.042614 2.551846 4.304746 2.492289 0.000000 2.405642 4.966622 5.098026 2.367697 2.385728 4.790851 4.172449 1.484428 3.769077 3.785719 1.432710 0.000000 2.402766 2.878534 3.615878 5.943301 4.398263 8.507684 8.687034 4.897670 7.923289 1.526865 3.692980 4.749210 0.000000 2.480983 4.240135 3.281361 4.780925 4.327945 4.178143 4.807499 3.832045 3.782454 2.937053 1.423874 2.451158 4.388714 0.000000 2.495271 1.375160 1.256084 6.438735 4.819870 7.296818 7.898000 5.192284 6.943872 1.543190 3.179475 4.511725 2.565545 3.253175 0.000000 3.703702 6.109055 5.911684 2.775069 3.560585 3.641643 2.769105 2.458179 2.486661 4.956262 2.473435 1.404136 6.048285 2.837037 5.555847 0.000000 4.205311 6.322356 5.615072 4.161224 4.745883 2.372991 2.375613 3.753610 1.478418 5.159135 2.826331 2.418270 6.459727 2.432421 5.563936 1.406047 0.000000 3.745450 5.517980 4.422906 4.997364 5.065585 2.775937 3.652638 4.301144 2.497649 4.335185 2.456600 2.817876 5.766258 1.402671 4.577409 2.458175 1.412580 0.000000 4.364576 1.504194 2.798148 7.790595 5.799925 8.766572 9.287879 6.499321 8.419361 3.822294 5.010066 6.063561 4.318758 5.166185 2.458404 7.061897 7.140300 6.287491 0.000000 5.434584 2.491932 3.361800 9.096391 7.076848 9.975096 10.652274 7.809633 9.716833 4.552724 6.214399 7.378593 4.750495 6.282103 3.227769 8.415645 8.430937 7.454436 1.529578 0.000000 2.130947 3.327414 2.564091 5.824984 4.807478 6.711701 7.298584 4.795445 6.345297 1.106177 2.668234 4.008106 2.193250 2.697392 2.146313 4.987636 4.971129 4.006617 4.596515 5.205698 0.000000 3.383317 3.170886 3.649535 7.031676 5.491339 9.189116 9.562404 5.987928 8.717093 2.170386 4.587067 5.749477 1.104497 5.055018 2.814847 6.998535 7.276504 6.436940 4.421319 4.492832 2.549199 0.000000 2.636682 3.912807 4.497524 5.582246 4.344866 8.576515 8.605504 4.711599 7.924953 2.165780 3.834015 4.697715 1.102462 4.642149 3.512401 5.976234 6.489201 5.934126 5.383814 5.851600 2.517879 1.792617 0.000000 2.633903 2.591375 4.027708 5.886816 4.042414 8.987358 8.993370 4.807918 8.314390 2.167497 4.009648 4.904228 1.100747 4.893498 2.825718 6.274994 6.835974 6.261160 3.979248 4.476694 3.099992 1.794205 1.796021 0.000000 2.763469 3.856319 2.397841 5.753874 5.046577 4.819766 5.767344 4.733225 4.651407 2.625529 2.189942 3.450454 4.131510 1.093278 2.666898 3.930067 3.418096 2.155461 4.694980 5.629337 2.214318 4.585126 4.540574 4.741514 0.000000 4.575729 7.010924 6.971685 2.480328 3.832001 3.990057 2.449613 2.650302 2.708442 5.916379 3.463477 2.172377 6.895257 3.929948 6.559258 1.093015 2.178974 3.449800 7.951529 9.345102 5.993750 7.892293 6.740260 7.045595 5.023005 0.000000 4.652313 6.097708 4.644183 6.058667 6.140693 2.433188 3.977712 5.393225 2.696710 5.002990 3.453675 3.910562 6.478591 2.178978 5.067826 3.438194 2.168479 1.093050 6.714794 7.783304 4.535207 7.023121 6.699952 7.045243 2.496781 4.339309 0.000000 4.696114 2.054901 3.782719 7.708572 5.608058 9.168684 9.469488 6.444492 8.716302 4.436896 5.353299 6.207245 4.804347 5.703927 3.265895 7.221498 7.452573 6.772769 1.100629 2.199805 5.337760 5.042134 5.815705 4.237292 5.408949 8.010033 7.291448 0.000000 4.530564 2.125938 2.491445 7.867655 6.059660 8.065347 8.759411 6.585261 7.834039 4.064514 4.881041 5.940894 4.887406 4.774515 2.583359 6.762083 6.655906 5.740300 1.103900 2.192496 4.669542 5.030526 5.915247 4.715848 4.265596 7.680328 6.040229 1.811343 0.000000 6.404010 3.444691 4.181812 9.939490 7.900071 10.565133 11.293812 8.649718 10.360606 5.599310 7.091995 8.207818 5.848021 7.091249 4.205875 9.175949 9.142044 8.172082 2.163884 1.105493 6.233652 5.591672 6.948855 5.528669 6.440811 10.085851 8.433465 2.537727 2.555776 0.000000 5.481020 2.805790 2.895600 9.347498 7.465905 9.770013 10.639800 8.068786 9.618464 4.384048 6.204400 7.487296 4.666697 6.084585 3.062634 8.475965 8.354322 7.249351 2.183601 1.102779 4.824935 4.242357 5.747271 4.645755 5.283699 9.468654 7.470059 3.113569 2.516916 1.787306 0.000000 5.584659 2.723334 4.028400 9.193662 7.086377 10.686611 11.220859 7.934378 10.336930 4.684899 6.555968 7.679568 4.522316 6.812986 3.618736 8.830134 8.985643 8.071925 2.183276 1.103386 5.425263 4.188899 5.588069 4.107826 6.214381 9.723698 8.495282 2.552505 3.108919 1.788011 1.798053 0.000000 C11H12N2O7 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 0 272.12689999999986 AuxInfo=1/0/N:20,13,19,18,14,16,10,17,12,11,15,9,8,3,6,7,4,5,2,1/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNCC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;s1;s1;s8s11;s10;s11;s2s3s10;s12;s9s16;s14s17;s2;s19;s10;s13;s13;s13;s14;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5081602 0.1801162 0.1481816 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= 54412 LenC2= 8880 LenP2D= 28503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.72D-04 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1060.34860741190 -1060.44211483630 -0.093507424407 -1055.07322686515 5.368887971156 -1060.47946277344 -5.406235908289 -1060.73307555908 -0.253612785642 -1060.79223114922 -0.059155590136 -1060.77813076179 0.014100387422 -1060.96479745594 -0.186666694149 -1060.98588784173 -0.021090385792 -1060.99501310406 -0.009125262330 -1060.99548300547 -0.000469901404 -1060.99580673244 -0.000323726975 -1060.99584026314 -0.000033530698 -1060.99584651424 -0.000006251101 -1060.99584181379 0.000004700450 -1060.99583703817 0.000004775626 -1060.99584258095 -0.000005542788 -1060.99584263831 -0.000000057360 -1060.99584277872 -0.000000140402 -1060.99584284533 -0.000000066613 -1060.99584285161 -0.000000006277 -1060.99584285302 -0.000000001412 -1060.99584285329 -0.000000000274 -1060.99584285331 -0.000000000016 -1060.99584285331 -0.000000000001 -1060.99584285 25 1.056459551076e+03 -5.584736809029e+03 1.916879085229e+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= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237450. 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= 1.12D-14 1.01D-09 XBig12= 7.04D+02 1.43D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 1.19D+03 1.22D+01. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 1.96D+00 1.16D-01. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 1.54D-03 4.12D-03. 76 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 3.27D-07 4.54D-05. 20 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 2.47D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 4.37D-15 9.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 483 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.635 -17.619 179.585 -9.361 -11.308 104.707 485.346 -29.811 432.030 -18.392 -62.469 183.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2177.500S 2018-04-20T14:21:57.000+02:00 -18.84628 -18.83940 -18.81259 -18.81046 -18.81017 -18.81009 -18.79707 -14.22428 -14.22219 -10.06331 -10.03278 -10.01428 -10.00224 -9.99441 -9.98213 -9.96789 -9.96517 -9.95717 -9.92093 -9.91551 -1.12195 -1.11988 -1.04567 -1.02293 -0.96568 -0.96550 -0.96469 -0.84956 -0.78499 -0.76188 -0.74618 -0.72053 -0.67433 -0.65842 -0.63672 -0.61576 -0.58792 -0.55418 -0.53901 -0.52540 -0.50427 -0.49912 -0.48585 -0.48211 -0.48001 -0.47113 -0.45171 -0.44829 -0.44291 -0.44241 -0.43361 -0.43073 -0.41615 -0.40041 -0.39633 -0.38426 -0.38130 -0.37164 -0.36368 -0.36183 -0.34897 -0.33900 -0.33175 -0.31817 -0.29110 -0.28846 -0.27734 -0.27658 -0.26827 -0.26728 -0.26285 -0.25050 -0.24836 -0.24291 -0.14894 -0.14656 -0.09640 -0.08142 -0.05955 0.01153 0.01939 0.04235 0.05784 0.06208 0.07130 0.07924 0.08388 0.08995 0.10066 0.11490 0.11743 0.12594 0.13384 0.13547 0.13942 0.14155 0.14519 0.14832 0.15840 0.16190 0.17267 0.17766 0.18586 0.18942 0.19560 0.21238 0.21494 0.22317 0.22991 0.23686 0.23783 0.24906 0.25304 0.26898 0.27592 0.28285 0.28645 0.29438 0.30031 0.30293 0.30711 0.31658 0.32331 0.33967 0.34409 0.35212 0.35425 0.35875 0.36988 0.37163 0.38375 0.39533 0.41645 0.42407 0.43303 0.43891 0.44927 0.45730 0.48090 0.49352 0.50081 0.51783 0.51951 0.52725 0.53087 0.55307 0.55770 0.56954 0.57584 0.60642 0.61422 0.62850 0.64982 0.66252 0.66804 0.68021 0.68730 0.70206 0.72889 0.73037 0.74926 0.76017 0.77562 0.78833 0.79628 0.80713 0.83222 0.84868 0.85127 0.85878 0.87767 0.89969 0.90705 0.92847 0.93859 0.95480 0.96386 0.99808 1.01350 1.02949 1.03916 1.05395 1.05931 1.07432 1.07838 1.09181 1.10771 1.12070 1.18694 1.22806 1.25013 1.26355 1.28985 1.29980 1.35123 1.37812 1.41406 1.53353 1.55661 1.66728 1.69739 1.72559 1.74997 1.80938 22.20111 22.36994 22.46255 22.50058 22.53195 22.54265 22.58936 22.60663 22.60927 22.66321 22.72983 31.31143 31.34166 41.43662 41.44136 41.47773 41.51543 41.52521 41.53999 41.55110 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 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.215706 -0.238423 -0.241374 -0.192648 -0.165723 -0.203068 -0.198095 0.010221 0.020257 -0.132247 0.283249 0.263799 -0.699580 -0.285298 0.275689 -0.478660 0.428571 -0.404613 -0.259772 -0.661696 0.253671 0.219188 0.242071 0.265721 0.303818 0.331782 0.295317 0.236938 0.237733 0.228048 0.248198 0.232633 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O O N N C C C C C C C C C C C -0.215706 -0.238423 -0.241374 -0.192648 -0.165723 -0.203068 -0.198095 0.010221 0.020257 0.121424 0.283249 0.263799 0.027399 0.018520 0.275689 -0.146878 0.428571 -0.109295 0.214898 0.047184 0.00000 -3.15057533e+00 -7.43925460e-01 5.43474067e-01 2.38634584e+02 -1.76191966e+01 1.79584666e+02 -9.36129713e+00 -1.13077594e+01 1.04706875e+02 -4.1215 -1.9575 0.0003 0.0006 0.0007 4.4360 9.8592 31.7181 35.0449 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 9.1594 31.6425 35.0190 40.6799 55.9499 72.6455 87.5294 99.4833 120.8156 149.7767 152.1552 175.4611 183.5091 222.2959 227.1610 264.8931 276.1985 304.5665 313.1452 326.6071 365.3867 393.5385 427.3875 445.1803 496.2840 504.7739 520.6291 588.5939 615.7167 634.1869 656.2679 671.9910 711.3700 720.4748 743.4302 752.7218 755.8798 761.4480 815.8299 848.7055 854.4743 871.0227 905.9675 952.1974 989.4825 994.0231 1020.3222 1053.6053 1057.0804 1096.5477 1114.3150 1137.9949 1157.4619 1160.0593 1203.3827 1217.4010 1227.2966 1240.9504 1274.0956 1275.6172 1305.1926 1335.9222 1356.3297 1358.9663 1373.8104 1393.1626 1396.3570 1400.1709 1430.8407 1456.9361 1462.2134 1463.1975 1470.6545 1476.3291 1483.3068 1584.3146 1607.8740 1614.8442 2996.9236 3007.7653 3031.5199 3036.6393 3092.7251 3100.0837 3104.2019 3128.3637 3131.4145 3162.6269 3186.9525 3188.8694 4.7745 5.5707 4.0260 9.9805 12.1741 5.7472 3.9338 6.4652 6.0360 10.3604 5.2298 1.9885 4.3822 1.2290 1.4458 3.6490 5.3236 7.0839 3.8413 8.5816 6.4395 6.7823 3.7731 4.7503 5.6037 6.3066 4.6854 5.5279 3.7433 6.1113 7.4181 8.3444 6.8775 8.6689 3.9281 5.1348 5.5117 4.0403 1.4590 1.6694 2.7876 4.1194 5.3893 1.4723 1.4844 1.7022 2.6104 1.9099 2.1624 2.1744 4.4865 2.4810 1.5962 1.4450 9.2500 9.0993 3.9265 3.8544 1.3649 1.2638 1.3244 1.2964 1.3073 6.1657 11.4176 1.2302 3.3279 1.5779 6.1940 1.0963 1.0490 1.0428 1.0564 2.5379 1.0522 8.8297 6.7900 8.7748 1.0360 1.0365 1.0861 1.0604 1.0976 1.1023 1.0992 1.1070 1.1011 1.0910 1.0948 1.0935 0.0002 0.0033 0.0029 0.0097 0.0225 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