Gaussian 09 GINC-KIMIK2026 CBGUSER 000178107 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:8,9,10,19,18,16,15,7,17,12,14,13,11,6,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:37O1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s1s4;s11;s2s5s7;s5s12;s12;s14;s3s15;s16s17;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16951.inp" -scrdir="/scratch/" chk=000178107.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000178107 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 15 15 16 16 17 18 19 19 19 11 13 17 19 6 7 11 13 14 31 8 9 10 13 20 21 22 23 24 25 26 27 28 29 30 12 14 15 16 17 32 18 33 18 34 35 36 37 1.2317 1.2319 1.3608 1.427 1.4567 1.4458 1.3907 1.3776 1.4123 1.0172 1.5332 1.5322 1.5331 1.5028 1.0868 1.0983 1.0966 1.0964 1.0937 1.0962 1.0946 1.0994 1.0932 1.0968 1.0963 1.49 1.4066 1.4067 1.4055 1.3944 1.0885 1.3945 1.0886 1.389 1.0846 1.0952 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 17 6 6 7 13 13 14 4 4 4 8 8 9 4 4 4 13 13 20 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 4 11 11 14 2 2 5 5 5 12 12 12 17 14 14 18 3 3 15 16 16 17 3 3 3 35 35 36 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 11 11 14 31 31 8 9 10 9 10 10 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 12 12 14 15 15 5 7 7 12 16 16 17 32 32 18 33 33 15 18 18 17 34 34 35 36 37 36 37 37 117.0831 116.935 120.537 122.4456 127.6482 115.8557 116.2352 109.302 109.0801 109.3048 109.787 109.5648 109.7856 106.3374 119.5926 108.2087 111.3087 108.1532 102.7497 110.9483 110.7383 113.519 107.4841 107.2957 106.5597 113.2619 113.9515 108.9056 111.0153 104.1163 104.723 113.8355 110.4741 111.1264 106.1267 107.5713 107.3788 123.8435 117.476 118.6555 124.3115 115.7855 119.3259 122.5691 121.0288 116.2786 125.4917 115.5486 118.9451 120.8732 120.5747 118.5433 121.084 120.3813 118.5111 120.0307 120.1187 119.8382 119.8379 116.2021 123.9595 111.5431 107.173 111.5462 106.9844 112.2605 106.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 19 19 17 17 17 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 14 14 31 31 13 13 31 31 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 20 20 21 21 1 1 4 4 11 11 15 15 11 11 14 14 5 5 12 12 12 12 32 32 14 14 33 33 3 3 15 15 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 15 18 35 36 37 8 9 10 8 9 10 13 20 21 13 20 21 1 12 1 12 2 7 2 7 12 16 12 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 5 2 5 2 5 14 15 14 15 5 16 5 16 17 32 17 32 18 33 18 33 3 18 3 18 17 34 17 34 16 34 16 34 -178.7158 0.0009 -63.2606 179.9505 63.1625 -123.2161 -3.1711 116.8738 60.0039 -179.9511 -59.9062 105.4452 -21.5651 -138.5651 -77.8412 155.1485 38.1484 5.3986 -172.7331 -171.1995 10.6688 175.6415 -8.3641 -10.4934 165.5009 -26.9081 154.504 159.2468 -19.3411 55.1145 174.3857 -65.8024 -64.4955 54.7757 174.5875 174.8645 -65.8643 53.9476 69.7242 -58.4525 -174.9454 -170.5303 61.2931 -55.1998 -50.0239 -178.2006 65.3065 70.1313 -170.5879 -51.5053 -49.617 69.6637 -171.2536 -170.2578 -50.9771 68.1056 -111.3873 72.552 20.4261 -155.6345 132.5857 -43.475 -139.46 31.7387 38.791 -150.0103 -10.8874 167.6567 178.2048 -3.2511 -170.6844 8.2203 0.9807 179.8854 -177.9935 0.2103 3.3204 -178.4758 -179.9511 1.3286 1.1225 -177.5979 -1.0366 178.7166 -179.2732 0.48 179.9761 0.2431 -1.3047 178.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10147 LenP2D= 33102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.88D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00329 0.00366 0.00609 0.01094 0.01307 0.01328 0.01410 0.01595 0.01674 0.01813 0.01875 0.01932 0.02079 0.02087 0.02093 0.02182 0.02188 0.02200 0.02212 0.02596 0.04745 0.05141 0.05309 0.05481 0.05573 0.05655 0.05722 0.05827 0.05916 0.06226 0.06992 0.07723 0.09801 0.09965 0.10711 0.10918 0.14950 0.15721 0.15779 0.15901 0.15965 0.15973 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16010 0.16029 0.16072 0.16083 0.16197 0.17732 0.18279 0.20425 0.22372 0.23090 0.23484 0.24437 0.24554 0.24727 0.24979 0.25502 0.28785 0.29180 0.29308 0.29700 0.31157 0.32416 0.33758 0.33863 0.34030 0.34072 0.34076 0.34118 0.34156 0.34164 0.34211 0.34250 0.34286 0.34623 0.34661 0.34985 0.34998 0.35114 0.35644 0.36536 0.38401 0.40121 0.41104 0.41635 0.42128 0.44134 0.44524 0.44817 0.45793 0.46569 0.47409 0.47873 0.51113 0.54252 0.87401 0.90367 RFO step: Lambda=-1.65995392D-07. 1 2 0.00093094 0.00000048 0.00000037 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.41059 2.39120 2.64853 2.76885 2.89322 2.79661 2.63124 2.63166 2.69807 1.93707 2.93614 2.92801 2.93433 2.89530 2.06954 2.08982 2.08860 2.08853 2.07948 2.08941 2.08762 2.08645 2.08019 2.08955 2.08944 2.87069 2.70842 2.67109 2.67870 2.66600 2.06628 2.65921 2.07236 2.68088 2.06673 2.09315 2.07796 2.09295 2.05083 2.11490 2.10047 2.06779 2.21662 2.00532 2.05263 1.89934 1.93275 1.90126 1.88727 1.93866 1.90480 1.93025 1.92900 1.91469 1.88147 1.92069 1.88704 1.92863 1.90639 1.94035 1.88861 1.90581 1.89297 1.96521 1.96447 1.87723 1.90459 1.86593 1.88176 1.93047 1.91156 1.93001 1.90142 1.90177 1.88787 2.14654 2.07024 2.06640 2.19609 2.00818 2.07015 2.12994 2.16929 1.98369 2.15481 2.04814 2.07947 2.12488 2.07152 2.08565 2.12490 2.07640 2.08181 2.01785 2.17699 2.08826 2.07827 2.08354 2.12135 1.94389 1.83346 1.94286 1.91363 1.91471 1.91367 -3.11446 0.01355 -1.07841 3.13440 1.06451 -2.18037 -0.10817 1.98678 0.96823 3.04044 -1.14780 1.74567 -0.33650 -2.41571 -1.40280 2.79821 0.71900 0.16870 -2.97135 -2.96606 0.17707 -3.07253 0.09284 -0.07609 3.08927 -0.67799 2.50591 2.61221 -0.48707 1.08560 -3.12184 -1.03353 -1.01492 1.06082 -3.13406 -3.10459 -1.02885 1.05946 1.21910 -0.94265 -3.01287 -2.98458 1.13686 -0.93337 -0.87373 -3.03547 1.17748 1.07619 -3.11108 -1.03217 -1.01566 1.08026 -3.12402 -3.09486 -0.99894 1.07997 -1.90638 1.21082 0.20427 -2.96171 2.25855 -0.90744 -2.45900 0.53788 0.68113 -2.60518 -0.12891 2.96965 -3.12114 -0.02258 -3.00553 0.08453 0.00247 3.09253 3.12039 -0.03458 0.01921 -3.13576 -3.13280 0.02164 0.06073 -3.06801 0.00480 3.13994 -3.12337 0.01176 3.13062 -0.00437 -0.02507 3.12312 -0.00009 -0.00010 -0.00005 -0.00007 0.00003 -0.00004 0.00002 0.00003 -0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00006 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 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0.00070 -0.00039 -0.00049 -0.00019 -0.00042 -0.00052 -0.00022 -0.00019 -0.00029 0.00001 0.00135 0.00145 0.00139 0.00135 0.00146 0.00139 0.00113 0.00124 0.00117 0.00027 0.00055 0.00049 0.00015 0.00043 0.00037 0.00042 0.00071 0.00064 0.00079 -0.00114 0.00082 -0.00112 0.00045 -0.00149 -0.00076 -0.00065 -0.00074 -0.00062 -0.00008 -0.00014 -0.00021 -0.00027 0.00003 -0.00015 0.00015 -0.00004 0.00020 -0.00003 0.00026 0.00002 -0.00008 -0.00002 0.00010 0.00017 -0.00012 -0.00035 0.00011 -0.00012 0.00007 0.00031 0.00000 0.00023 -0.00010 -0.00010 -0.00016 -0.00023 0.00003 -0.00011 0.00009 0.00008 -0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00006 -0.00003 -0.00010 -0.00001 -0.00010 -0.00007 -0.00002 -0.00001 -0.00010 -0.00006 -0.00004 -0.00001 -0.00003 -0.00009 -0.00002 -0.00010 -0.00001 -0.00002 -0.00004 -0.00002 -0.00008 -0.00004 0.00002 -0.00008 0.00001 -0.00005 -0.00001 -0.00005 0.00005 0.00006 -0.00002 -0.00019 0.00006 0.00007 0.00016 -0.00015 -0.00006 -0.00007 0.00021 0.00009 0.00026 -0.00033 -0.00021 -0.00004 0.00002 -0.00005 -0.00002 -0.00007 -0.00011 0.00025 0.00008 -0.00007 0.00002 -0.00007 -0.00003 0.00007 0.00001 0.00009 0.00003 0.00015 -0.00018 -0.00010 0.00003 -0.00003 0.00000 0.00006 0.00001 -0.00004 -0.00013 0.00002 0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00007 0.00001 0.00004 -0.00005 0.00008 -0.00004 -0.00004 0.00000 0.00005 -0.00006 0.00005 -0.00003 0.00012 0.00001 -0.00012 -0.00002 0.00026 0.00021 -0.00044 -0.00045 -0.00046 -0.00168 -0.00179 -0.00174 -0.00007 -0.00019 -0.00013 0.00103 0.00125 0.00108 -0.00055 -0.00032 -0.00049 -0.00053 -0.00021 0.00103 0.00135 -0.00044 0.00155 -0.00162 0.00037 -0.00072 -0.00064 0.00048 0.00056 -0.00025 -0.00036 -0.00010 -0.00027 -0.00038 -0.00012 -0.00005 -0.00016 0.00010 0.00146 0.00155 0.00149 0.00147 0.00156 0.00150 0.00127 0.00135 0.00129 0.00008 0.00033 0.00028 -0.00005 0.00020 0.00015 0.00022 0.00047 0.00042 0.00077 -0.00127 0.00079 -0.00125 0.00044 -0.00160 -0.00057 -0.00037 -0.00088 -0.00068 0.00002 -0.00006 -0.00019 -0.00027 -0.00003 -0.00020 0.00016 0.00000 0.00018 -0.00006 0.00026 0.00002 -0.00008 -0.00003 0.00008 0.00013 -0.00012 -0.00033 0.00011 -0.00010 0.00006 0.00028 0.00001 0.00023 2.41050 2.39110 2.64836 2.76862 2.89325 2.79650 2.63133 2.63174 2.69801 1.93703 2.93614 2.92801 2.93432 2.89524 2.06950 2.08972 2.08859 2.08844 2.07941 2.08939 2.08761 2.08635 2.08013 2.08951 2.08943 2.87067 2.70833 2.67107 2.67859 2.66600 2.06627 2.65917 2.07234 2.68081 2.06669 2.09317 2.07788 2.09296 2.05078 2.11489 2.10042 2.06783 2.21669 2.00530 2.05244 1.89940 1.93282 1.90142 1.88712 1.93860 1.90472 1.93045 1.92908 1.91495 1.88114 1.92048 1.88700 1.92865 1.90634 1.94033 1.88854 1.90569 1.89322 1.96529 1.96440 1.87726 1.90452 1.86590 1.88183 1.93047 1.91165 1.93004 1.90157 1.90159 1.88778 2.14657 2.07021 2.06640 2.19615 2.00818 2.07011 2.12981 2.16932 1.98374 2.15480 2.04813 2.07949 2.12491 2.07155 2.08558 2.12491 2.07644 2.08175 2.01793 2.17695 2.08823 2.07828 2.08359 2.12130 1.94394 1.83343 1.94298 1.91363 1.91459 1.91364 -3.11420 0.01376 -1.07885 3.13395 1.06405 -2.18205 -0.10996 1.98504 0.96816 3.04025 -1.14793 1.74670 -0.33525 -2.41462 -1.40335 2.79789 0.71851 0.16817 -2.97156 -2.96503 0.17842 -3.07297 0.09439 -0.07772 3.08964 -0.67871 2.50527 2.61269 -0.48652 1.08535 -3.12220 -1.03364 -1.01520 1.06044 -3.13418 -3.10465 -1.02901 1.05955 1.22056 -0.94110 -3.01138 -2.98311 1.13842 -0.93187 -0.87246 -3.03412 1.17878 1.07627 -3.11074 -1.03189 -1.01571 1.08046 -3.12388 -3.09464 -0.99847 1.08039 -1.90561 1.20955 0.20506 -2.96297 2.25899 -0.90904 -2.45956 0.53751 0.68025 -2.60586 -0.12889 2.96959 -3.12133 -0.02285 -3.00556 0.08433 0.00264 3.09253 3.12057 -0.03464 0.01946 -3.13574 -3.13288 0.02161 0.06082 -3.06788 0.00468 3.13960 -3.12326 0.01166 3.13068 -0.00409 -0.02506 3.12335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000020 0.004842 0.000931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.250217e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 15 15 16 16 17 18 19 19 19 11 13 17 19 6 7 11 13 14 31 8 9 10 13 20 21 22 23 24 25 26 27 28 29 30 12 14 15 16 17 32 18 33 18 34 35 36 37 1.2756 1.2654 1.4015 1.4652 1.531 1.4799 1.3924 1.3926 1.4278 1.0251 1.5537 1.5494 1.5528 1.5321 1.0952 1.1059 1.1052 1.1052 1.1004 1.1057 1.1047 1.1041 1.1008 1.1057 1.1057 1.5191 1.4332 1.4135 1.4175 1.4108 1.0934 1.4072 1.0966 1.4187 1.0937 1.1076 1.0996 1.1075 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 17 6 6 7 13 13 14 4 4 4 8 8 9 4 4 4 13 13 20 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 4 11 11 14 2 2 5 5 5 12 12 12 17 14 14 18 3 3 15 16 16 17 3 3 3 35 35 36 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 11 11 14 31 31 8 9 10 9 10 10 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 12 12 14 15 15 5 7 7 12 16 16 17 32 32 18 33 33 15 18 18 17 34 34 35 36 37 36 37 37 117.5039 121.1751 120.3484 118.4754 127.003 114.8962 117.607 108.8242 110.7383 108.9341 108.1328 111.077 109.1367 110.5951 110.5233 109.7034 107.8005 110.0473 108.1195 110.5024 109.2284 111.174 108.2094 109.1947 108.4592 112.5982 112.5558 107.5574 109.125 106.91 107.8168 110.6075 109.5244 110.5816 108.9432 108.9633 108.1672 122.9879 118.6159 118.3961 125.8268 115.06 118.6109 122.0367 124.2913 113.6569 123.4618 117.35 119.1447 121.7465 118.6894 119.4989 121.7479 118.9689 119.2788 115.6144 124.7324 119.6487 119.0762 119.3781 121.5447 111.3768 105.0495 111.3176 109.6427 109.7045 109.645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 19 19 17 17 17 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 14 14 31 31 13 13 31 31 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 20 20 21 21 1 1 4 4 11 11 15 15 11 11 14 14 5 5 12 12 12 12 32 32 14 14 33 33 3 3 15 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 15 18 35 36 37 8 9 10 8 9 10 13 20 21 13 20 21 1 12 1 12 2 7 2 7 12 16 12 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 5 2 5 2 5 14 15 14 15 5 16 5 16 17 32 17 32 18 33 18 33 3 18 3 18 17 34 17 34 16 34 16 -178.4455 0.7761 -61.7885 179.5878 60.9921 -124.9262 -6.1974 113.834 55.4757 174.2045 -65.7641 100.0198 -19.28 -138.4098 -80.3748 160.3254 41.1956 9.6658 -170.246 -169.943 10.1452 -176.0429 5.3191 -4.3599 177.0021 -38.8462 143.5779 149.6686 -27.9072 62.2004 -178.8684 -59.2171 -58.1509 60.7803 -179.5684 -177.8801 -58.9489 60.7024 69.8494 -54.0096 -172.625 -171.0039 65.1371 -53.4782 -50.0608 -173.9198 67.4649 61.6611 -178.2516 -59.1393 -58.193 61.8944 -178.9933 -177.3222 -57.2348 61.8775 -109.2275 69.3751 11.7037 -169.6938 129.4052 -51.9923 -140.8901 30.8183 39.0256 -149.266 -7.386 170.1487 -178.8283 -1.2936 -172.2043 4.843 0.1418 177.1891 178.785 -1.9814 1.1005 -179.6659 -179.4963 1.2398 3.4797 -175.7843 0.2752 179.9052 -178.9561 0.6739 179.3711 -0.2505 -1.4366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 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3.772546 4.376377 3.772703 0.000000 3.907345 6.116900 8.552913 3.471677 6.424048 2.186651 4.527130 2.814285 2.735660 1.105741 4.125392 5.606614 5.636425 6.537993 6.355542 7.906836 7.758146 8.452741 9.994687 4.346882 5.121772 3.812010 2.584135 3.196592 2.975714 3.788038 2.545815 1.795738 0.000000 3.563474 5.583614 7.516371 2.752445 5.691909 2.200177 3.507819 3.524975 2.790239 1.105687 3.437181 4.702221 4.907623 5.652510 5.383648 6.950812 6.732252 7.429938 8.929196 3.326034 3.800800 4.372381 3.804237 3.836161 2.535970 3.783711 3.212435 1.795918 1.790977 0.000000 5.103463 2.500606 6.185412 3.959832 1.025051 5.105836 3.374672 5.247481 5.418758 6.429953 4.037374 3.373721 2.047436 2.108465 4.524224 2.629058 4.794440 4.016808 6.883821 4.161594 3.637606 4.581467 6.257003 5.407761 5.850590 4.745325 6.335494 6.604243 7.279444 6.653404 0.000000 2.492952 6.493399 2.574957 3.897286 4.673536 4.989726 4.575986 5.394563 6.340829 4.991318 2.617083 2.162736 5.246905 3.435572 1.093430 3.892907 2.169121 3.434223 4.035454 5.504895 4.138432 5.796499 6.325998 4.753282 6.551577 6.664512 7.137204 4.296874 6.006012 5.089399 5.473577 0.000000 5.736576 4.662108 4.655236 5.233973 2.623106 6.663603 4.683808 6.948200 7.261491 7.680601 4.787787 3.448799 3.889598 2.172039 3.897217 1.096646 3.428748 2.166162 4.954602 5.615111 4.355232 6.509944 8.039000 6.823150 7.525947 6.797805 8.263801 7.608017 8.684782 7.753554 2.423118 4.989509 0.000000 6.051889 6.833528 2.797995 6.352371 4.595155 7.824034 6.127359 8.127623 8.745624 8.477154 5.454169 3.950035 5.823828 3.448571 3.447662 2.164779 2.198209 1.093664 2.595808 7.137713 5.525529 7.945429 9.224863 7.715918 8.952772 8.533446 9.738160 8.116594 9.545301 8.499707 4.701822 4.352069 2.480067 0.000000 6.869158 8.704625 2.134676 7.558278 6.526194 8.987450 7.466749 9.446967 10.042585 9.267781 6.521505 5.158371 7.573187 5.203880 4.099387 4.223388 2.779964 2.878156 1.107646 8.417856 6.659972 9.505340 10.498858 8.917565 10.107799 10.048398 11.023402 8.748540 10.349746 9.146953 6.851199 4.555291 4.745803 2.388191 0.000000 6.896548 9.758872 2.047600 8.098249 7.531369 9.385551 8.314824 9.707189 10.622694 9.472997 6.882165 5.733850 8.564476 6.125332 4.427202 5.360685 3.326165 3.961587 1.099609 9.293412 7.586126 9.893585 10.691580 9.009600 10.757816 10.757930 11.512583 8.772560 10.497911 9.443165 7.929447 4.503501 6.050504 3.689540 1.804128 0.000000 6.601412 8.826406 2.133864 7.633835 6.517064 8.976164 7.778639 9.135871 10.153236 9.349950 6.445093 5.141691 7.718681 5.200421 4.079394 4.223445 2.773378 2.876437 1.107541 8.824710 7.176357 9.131927 10.170291 8.474809 10.410060 10.120223 11.057968 8.732323 10.382219 9.442418 6.726913 4.507042 4.754669 2.393429 1.811293 1.804066 0.000000 0.7049351 0.2318494 0.1868163 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= 219 219 219 219 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10101 LenP2D= 32770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.65D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -877.892571284921 -877.676888886251 0.215682398671 -878.111332141888 -0.434443255637 -878.262003507862 -0.150671365974 -878.316670855757 -0.054667347894 -878.325502182499 -0.008831326742 -878.326964224998 -0.001462042499 -878.327167645661 -0.000203420663 -878.327195364851 -0.000027719190 -878.327197498404 -0.000002133553 -878.327299484397 -0.000101985993 -878.327299728750 -0.000000244353 -878.327299766455 -0.000000037706 -878.327299987144 -0.000000220689 -878.327300034657 -0.000000047513 -878.327300036074 -0.000000001417 -878.327300036249 -0.000000000175 -878.327300036244 0.000000000005 -878.327300036263 -0.000000000019 -878.327300036 19 8.754477448292e+02 -5.043456982525e+03 1.792767180720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38333875e+00 8.25038706e-01 6.72755613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005106376 -0.053517357 -0.025376835 0.033611065 0.038830364 -0.016576878 -0.004230617 -0.034447392 0.007066228 -0.005009134 -0.006927391 0.007355860 -0.002976704 -0.006665225 -0.004445926 0.016021292 -0.015301525 -0.007903290 -0.045517262 0.005160244 0.010788700 0.005890553 0.001397008 -0.012123660 0.021960230 -0.007053015 -0.004513308 0.007557654 -0.012066939 0.006596461 0.000650285 0.041425112 0.021345440 0.001207218 -0.002562575 0.006670968 -0.010800060 -0.005670033 0.020457477 -0.003792394 0.016077786 0.000487823 -0.000571210 -0.007411972 0.002705789 -0.004497878 0.001000514 0.002147862 0.003134243 0.005944993 -0.001327012 0.004526129 0.029812812 -0.007018642 -0.018782431 -0.006452794 0.001663267 0.008554987 -0.003841535 -0.008247867 -0.008690575 -0.000277846 0.004395691 0.000536725 0.006478839 -0.001818979 0.006340239 -0.001459611 0.000648852 -0.005832563 -0.003419129 0.002038942 -0.002208151 0.001479117 0.005291804 -0.003918501 0.006268961 -0.000047718 0.002490228 -0.005286761 -0.003445060 -0.005921025 0.001375312 -0.003926944 0.007368617 0.000066434 0.000132922 -0.001208127 0.001263371 0.006702245 0.002264768 0.004418205 -0.005687009 0.003319618 -0.003073626 -0.001497978 0.001276173 0.005712434 -0.000749284 -0.006081376 -0.001439512 -0.000046092 -0.000809812 0.008978931 0.002642677 -0.000167619 -0.006216211 0.001118757 -0.000800960 0.007400012 -0.005505285 0.053517357 0.012467838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.356684944394 -878.356713969285 -0.000029024891 -878.356713559763 0.000000409522 -878.356714098179 -0.000000538415 -878.356714154877 -0.000000056698 -878.356714165716 -0.000000010839 -878.356714166889 -0.000000001173 -878.356714166903 -0.000000000015 -878.356714166911 -0.000000000007 -878.356714167 9 8.741122838420e+02 -4.987654830411e+03 1.765750532594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801722 -18.748976 -18.728233 -14.050487 -14.038697 -10.014255 -10.000142 -9.976221 -9.969468 -9.959448 -9.955667 -9.950314 -9.935088 -9.928249 -9.926339 -9.914439 -9.888614 -9.875612 -9.874354 -0.978076 -0.963277 -0.942651 -0.877182 -0.854764 -0.787835 -0.734164 -0.702795 -0.701898 -0.672751 -0.646709 -0.616777 -0.613555 -0.600525 -0.570953 -0.552078 -0.538658 -0.506688 -0.482309 -0.477180 -0.454062 -0.447833 -0.443444 -0.424613 -0.421856 -0.400894 -0.392672 -0.389125 -0.382572 -0.379369 -0.374360 -0.369335 -0.364293 -0.356243 -0.351555 -0.345718 -0.340505 -0.329804 -0.322560 -0.314757 -0.312198 -0.301869 -0.294205 -0.290628 -0.289186 -0.251438 -0.243707 -0.229801 -0.202955 -0.196046 -0.192192 -0.074048 -0.059039 -0.027063 -0.000122 0.034425 0.055893 0.071159 0.080524 0.082022 0.084556 0.097083 0.101269 0.114467 0.120918 0.126573 0.129049 0.133325 0.136465 0.142104 0.151671 0.158390 0.160294 0.164903 0.168838 0.172496 0.176421 0.179550 0.184590 0.199735 0.201523 0.210626 0.218582 0.221295 0.222840 0.225321 0.239279 0.249202 0.255831 0.265283 0.272952 0.274258 0.279931 0.286911 0.290201 0.295010 0.296905 0.309787 0.310261 0.328034 0.331434 0.335077 0.337664 0.345673 0.349005 0.356577 0.365840 0.371071 0.381293 0.385814 0.390235 0.395429 0.400866 0.413166 0.415443 0.423539 0.430170 0.434906 0.450070 0.457730 0.470069 0.481011 0.490858 0.503382 0.507177 0.509176 0.528491 0.548120 0.552816 0.584629 0.596920 0.606791 0.619509 0.632622 0.645106 0.647209 0.669293 0.698624 0.719924 0.729422 0.763604 0.780643 0.786621 0.795019 0.808734 0.819966 0.840026 0.855414 0.859225 0.868895 0.888951 0.914134 0.924933 0.933651 0.961411 0.972038 0.984533 1.002097 1.016818 1.021272 1.036432 1.037719 1.045901 1.063322 1.084563 1.093295 1.117229 1.118804 1.129927 1.150656 1.160077 1.163409 1.192403 1.197495 1.216525 1.228264 1.245708 1.263500 1.278826 1.300589 1.339804 1.367436 1.421289 1.467926 1.583648 1.668378 1.736982 1.784213 22.277220 22.429065 22.504013 22.511521 22.520193 22.560452 22.582965 22.611724 22.644084 22.649684 22.666397 22.666930 22.708957 22.772346 31.486699 31.539342 41.542554 41.550810 41.589015 29.116411 29.117561 29.117166 22.044355 22.046369 15.957240 15.956253 15.956454 15.955556 15.958272 15.962808 15.955795 15.953336 15.954359 15.954556 15.952856 15.955377 15.955903 15.955765 2.537567 2.412677 2.417961 2.113914 2.037148 1.644743 1.431611 1.632973 1.805653 1.640467 1.680037 1.387696 1.335983 1.584888 1.673697 1.529318 1.574841 1.325359 1.789166 1.576984 1.319208 1.348259 1.357269 1.330246 1.163054 1.328992 1.177283 1.372301 1.386857 1.282239 1.324352 1.792870 1.328221 1.471365 1.664835 1.429220 1.403665 1.381010 1.251818 1.514484 1.315673 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13251 0.85919 0.96831 0.87885 1.30605 1.02353 1.05011 0.44896 0.25456 0.36568 1.13253 0.85918 0.97502 0.85100 1.13064 1.09854 1.14488 0.32767 0.31366 0.40515 1.13233 0.85935 0.94617 0.90206 0.95723 1.16350 1.30752 0.13868 0.37640 0.47546 1.15927 0.83096 0.81924 0.74763 0.95771 0.99833 1.09285 0.08204 0.18775 0.31188 1.15915 0.83109 0.82495 0.74050 0.99321 1.03334 1.09374 0.11692 0.25831 0.35655 1.17451 0.81403 0.74158 0.44504 0.74799 0.86496 0.88979 0.01458 -0.01964 0.00619 1.17424 0.81417 0.72995 0.70955 0.99074 0.79950 0.88054 0.26889 0.05439 0.13687 1.17424 0.81426 0.72377 0.70965 0.93489 0.93128 0.84663 0.22452 0.23188 0.12236 1.17424 0.81421 0.72240 0.73074 0.88407 0.91770 0.91260 0.20256 0.20187 0.21012 1.17425 0.81426 0.72435 0.70413 0.93460 0.87116 0.90359 0.21552 0.15305 0.20204 1.17449 0.81395 0.78371 0.26820 0.87585 0.84654 0.77794 0.05865 0.07248 0.14505 1.17433 0.81381 0.74716 0.48545 0.91011 0.89373 0.80444 -0.04485 -0.18632 0.23289 1.17458 0.81407 0.79389 0.23818 0.82004 0.85424 0.79699 0.09686 0.11378 0.17748 1.17433 0.81393 0.75586 0.36298 0.86278 0.88563 0.83347 -0.06035 -0.16123 0.19042 1.17433 0.81395 0.74887 0.60279 0.90021 0.96182 0.76587 0.10154 0.21197 0.22041 1.17435 0.81405 0.74662 0.56125 0.90531 0.93084 0.78840 0.04796 0.17950 0.25617 1.17444 0.81400 0.77395 0.31617 0.84448 0.87924 0.81371 -0.08907 -0.05706 0.19881 1.17432 0.81411 0.74803 0.53819 0.94023 0.89955 0.79413 0.11874 0.05126 0.26927 1.17435 0.81431 0.74847 0.68816 0.72145 0.94969 0.96434 0.08100 0.20886 0.18575 0.51236 0.21495 0.50990 0.20491 0.51008 0.27354 0.51062 0.28239 0.50670 0.21524 0.51251 0.27862 0.50834 0.22641 0.51011 0.26060 0.50590 0.21610 0.51012 0.28499 0.51085 0.28424 0.48935 0.18622 0.50554 0.19950 0.51411 0.25229 0.51476 0.23689 0.51174 0.26827 0.51248 0.23766 0.51160 0.26660 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287735 -0.238258 -0.258702 -0.187654 -0.407764 0.320962 -0.558825 -0.713474 -0.770517 -0.696958 0.183157 0.169249 0.119876 0.342185 -0.501765 -0.404445 0.331333 -0.347828 -0.536375 0.272686 0.285196 0.216380 0.206990 0.278067 0.208872 0.265250 0.229284 0.278002 0.204889 0.204907 0.324432 0.294967 0.233605 0.248350 0.219990 0.249864 0.221806 0.00000 -1.42267990e+00 7.33932741e-01 5.18618347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6161 1.8655 1.3182 4.2771 -87.8716 -124.1907 -112.6839 -15.5488 2.6699 -4.5871 20.3771 -15.9420 -4.4351 -15.5488 2.6699 -4.5871 -159.0187 2.8655 -0.4680 -48.3500 -28.0304 -0.4265 2.4971 8.1454 -7.3114 3.6115 -4573.3377 -1757.5655 -395.4611 -36.7985 -38.2444 -83.4585 -59.2612 -9.4545 -7.6085 -1296.3498 -1016.8375 -344.4665 3.5483 -3.1716 28.9707 0 -878.3567142 9.243E-9 3.842E-5 15.1498941,-11.8524866,-3.2974075,-11.5601241,1.9849942,-3.4104207 C01 [X(C14H18N2O3)] -1.4226799 0.7339327 0.5186183 @ -0.000016637 0.000078879 0.000034509 -0.000064915 -0.000083784 -0.000031127 -0.000036593 0.000056198 0.000011911 0.000010460 0.000096564 -0.000029976 -0.000038968 -0.000055356 -0.000046798 -0.000048578 -0.000016999 0.000019081 -0.000033123 -0.000104648 0.000008026 0.000044911 -0.000070151 -0.000043472 0.000059676 -0.000022319 -0.000028241 0.000044841 -0.000040146 -0.000030986 -0.000009301 -0.000114377 0.000027066 0.000011475 0.000040300 -0.000057970 0.000067980 0.000092674 0.000132927 -0.000022470 0.000034995 -0.000000732 -0.000005226 0.000024981 0.000011981 0.000029105 -0.000050200 -0.000017306 -0.000039018 -0.000018123 -0.000001074 0.000022955 0.000021381 -0.000009661 0.000056431 -0.000068704 0.000000158 -0.000004404 0.000035158 -0.000032256 0.000044096 0.000032120 -0.000041737 0.000005998 -0.000012356 -0.000000886 -0.000028344 0.000031440 0.000026405 0.000011554 0.000031064 0.000020652 0.000005881 0.000002157 -0.000010329 -0.000018966 -0.000007433 0.000015715 -0.000043706 0.000013873 0.000013997 -0.000001963 0.000031247 0.000032469 -0.000017360 0.000018785 0.000025651 -0.000004063 -0.000011171 -0.000001029 -0.000006553 -0.000008081 0.000022463 -0.000004894 0.000007745 -0.000008140 -0.000000119 -0.000006049 -0.000003207 0.000018905 -0.000020291 0.000004684 -0.000005061 0.000014803 -0.000007997 0.000027479 0.000030357 -0.000009331 -0.000011485 0.000015466 0.000004561 244.1613999999999 AuxInfo=1/0/N:8,9,10,19,18,16,15,7,17,12,14,13,11,6,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:37O1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s1s4;s11;s2s5s7;s5s12;s12;s14;s3s15;s16s17;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000178107 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:8,9,10,19,18,16,15,7,17,12,14,13,11,6,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:37O1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s1s4;s11;s2s5s7;s5s12;s12;s14;s3s15;s16s17;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8814.inp" -scrdir="/scratch/" chk=000178107-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 000178107 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000041 0.012647 0.004054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.913841e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.4352803032 226 528 226 70 70 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:8,9,10,19,18,16,15,7,17,12,14,13,11,6,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:37O1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s1s4;s11;s2s5s7;s5s12;s12;s14;s3s15;s16s17;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.438304 0.000000 4.942668 7.848625 0.000000 2.345232 3.408002 6.053029 0.000000 4.259554 2.325953 5.667659 3.020136 0.000000 2.878478 4.052527 7.350247 1.531026 4.284199 0.000000 3.657358 2.476510 6.320715 1.479900 2.449304 2.622959 0.000000 2.987343 4.510349 7.704491 2.508639 4.612724 1.553739 3.705327 0.000000 4.393909 3.660319 8.580483 2.534721 4.711171 1.549437 2.855386 2.512635 0.000000 3.014854 5.468789 7.510966 2.509577 5.521672 1.552780 3.620608 2.561345 2.527711 0.000000 1.275632 4.308863 4.841741 1.392390 3.113837 2.537122 2.468556 3.014729 3.841126 3.106593 0.000000 2.406471 4.393324 3.701344 2.501649 2.519769 3.918459 2.830255 4.362668 5.013176 4.553947 1.519106 0.000000 4.390793 1.265368 6.626497 2.476424 1.392614 3.511482 1.532127 4.102066 3.570154 4.821271 3.188245 3.152039 0.000000 3.665869 3.665485 4.240703 3.124223 1.427756 4.577975 2.881145 4.952846 5.361050 5.525519 2.628817 1.433234 2.524128 0.000000 2.806569 5.777225 2.379967 3.682958 3.782657 4.989998 4.095860 5.400671 6.214509 5.297271 2.474793 1.413481 4.527407 2.447914 0.000000 4.774317 4.686107 3.753426 4.521793 2.430518 5.988397 4.175752 6.311431 6.761190 6.872925 3.889899 2.458118 3.685824 1.417505 2.800583 0.000000 4.168976 6.469249 1.401540 4.927621 4.268350 6.311253 5.087145 6.676135 7.453171 6.692817 3.800000 2.467128 5.262655 2.842707 1.410789 2.435802 0.000000 4.993713 6.010466 2.498515 5.273914 3.740658 6.739785 5.127453 7.068771 7.694766 7.386683 4.361817 2.856584 4.924309 2.467524 2.446032 1.407195 1.418662 0.000000 6.351698 8.778470 1.465211 7.354538 6.530768 8.707870 7.475809 9.030847 9.882462 8.943773 6.186118 4.916218 7.611366 5.147734 3.720017 4.295495 2.451093 2.889607 0.000000 4.430718 2.588597 7.315710 2.127409 3.348989 2.699617 1.095151 3.964841 2.363475 3.599621 3.362051 3.898346 2.138376 3.944925 5.112087 5.193294 6.120152 6.162824 8.476115 0.000000 3.846020 3.230651 5.656411 2.125241 2.678687 3.440564 1.105884 4.590597 3.809476 4.120123 2.645306 2.579528 2.175322 2.680927 3.618118 3.777273 4.486402 4.562658 6.766257 1.782034 0.000000 3.566150 3.857033 7.895295 2.775051 4.117368 2.199678 3.672062 1.105239 2.739049 3.523511 3.336298 4.428270 3.642004 4.703070 5.605360 6.018912 6.754863 6.931565 9.130258 3.973412 4.652948 0.000000 3.857069 5.290511 8.706098 3.468332 5.660118 2.183264 4.605725 1.105204 2.741658 2.785634 4.040777 5.440101 5.042609 6.054361 6.426122 7.415907 7.728813 8.164770 10.056076 4.673734 5.517673 1.790657 0.000000 2.298442 5.154929 7.062287 2.758619 4.761751 2.204573 4.135522 1.100413 3.487768 2.827608 2.719878 4.042778 4.548179 4.817488 4.873854 6.088239 6.145400 6.669540 8.397057 4.608285 4.853820 1.797832 1.789564 0.000000 4.878457 3.967818 8.744865 2.901313 5.082373 2.222584 2.880429 3.498684 1.105668 2.727333 4.239845 5.307944 3.851326 5.668742 6.442178 7.024479 7.655979 7.917504 10.038263 2.077179 3.635221 3.802162 3.722294 4.375605 0.000000 4.818564 2.761903 8.718632 2.775068 4.187977 2.221335 2.737473 2.826654 1.104723 3.511515 4.087473 5.040675 2.972525 5.092533 6.364139 6.446469 7.488459 7.527999 9.936011 2.277682 3.802480 2.598404 3.183141 3.835106 1.800913 0.000000 4.993609 4.537180 9.471955 3.467947 5.687456 2.156832 3.951589 2.652650 1.104103 2.792118 4.660885 5.944367 4.579521 6.350809 7.102380 7.760356 8.384261 8.677982 10.805812 3.446296 4.900940 2.962077 2.412448 3.682340 1.775307 1.784900 0.000000 2.338995 6.043946 6.867513 2.771511 5.684896 2.196834 4.076028 2.798887 3.494434 1.100790 2.838097 4.273915 5.237502 5.439236 4.777501 6.705187 6.186894 7.037536 8.324160 4.305590 4.423684 3.824017 3.119584 2.617301 3.772546 4.376377 3.772703 0.000000 3.907345 6.116900 8.552912 3.471677 6.424048 2.186651 4.527130 2.814286 2.735660 1.105740 4.125391 5.606613 5.636425 6.537993 6.355541 7.906836 7.758146 8.452741 9.994686 4.346882 5.121772 3.812010 2.584136 3.196592 2.975714 3.788039 2.545815 1.795738 0.000000 3.563474 5.583614 7.516371 2.752445 5.691909 2.200178 3.507818 3.524975 2.790239 1.105686 3.437180 4.702221 4.907623 5.652510 5.383647 6.950812 6.732252 7.429938 8.929196 3.326035 3.800800 4.372381 3.804237 3.836160 2.535970 3.783711 3.212436 1.795918 1.790977 0.000000 5.103463 2.500606 6.185412 3.959832 1.025051 5.105836 3.374672 5.247481 5.418758 6.429953 4.037374 3.373721 2.047435 2.108465 4.524224 2.629057 4.794441 4.016808 6.883821 4.161594 3.637605 4.581467 6.257003 5.407761 5.850590 4.745325 6.335493 6.604243 7.279444 6.653404 0.000000 2.492952 6.493399 2.574957 3.897286 4.673537 4.989726 4.575986 5.394563 6.340830 4.991318 2.617084 2.162737 5.246906 3.435573 1.093430 3.892908 2.169121 3.434223 4.035454 5.504896 4.138433 5.796499 6.325999 4.753282 6.551578 6.664513 7.137205 4.296874 6.006012 5.089399 5.473577 0.000000 5.736576 4.662108 4.655235 5.233973 2.623106 6.663602 4.683809 6.948200 7.261491 7.680601 4.787787 3.448799 3.889598 2.172038 3.897217 1.096645 3.428748 2.166162 4.954602 5.615110 4.355232 6.509943 8.039000 6.823150 7.525947 6.797805 8.263801 7.608016 8.684781 7.753553 2.423118 4.989509 0.000000 6.051889 6.833528 2.797995 6.352371 4.595155 7.824034 6.127359 8.127622 8.745624 8.477155 5.454170 3.950035 5.823828 3.448571 3.447662 2.164780 2.198210 1.093665 2.595809 7.137713 5.525529 7.945428 9.224863 7.715918 8.952773 8.533446 9.738160 8.116594 9.545301 8.499707 4.701822 4.352069 2.480066 0.000000 6.869159 8.704626 2.134677 7.558278 6.526195 8.987450 7.466750 9.446967 10.042585 9.267782 6.521506 5.158372 7.573187 5.203880 4.099388 4.223389 2.779964 2.878156 1.107646 8.417857 6.659973 9.505340 10.498858 8.917565 10.107800 10.048399 11.023403 8.748540 10.349746 9.146953 6.851200 4.555291 4.745803 2.388193 0.000000 6.896548 9.758872 2.047601 8.098249 7.531369 9.385551 8.314824 9.707189 10.622694 9.472997 6.882166 5.733850 8.564476 6.125333 4.427202 5.360686 3.326164 3.961587 1.099608 9.293412 7.586127 9.893585 10.691581 9.009600 10.757816 10.757931 11.512584 8.772560 10.497911 9.443165 7.929447 4.503501 6.050504 3.689541 1.804127 0.000000 6.601412 8.826406 2.133865 7.633835 6.517064 8.976164 7.778639 9.135871 10.153236 9.349951 6.445093 5.141692 7.718681 5.200421 4.079394 4.223446 2.773378 2.876436 1.107541 8.824710 7.176357 9.131927 10.170291 8.474809 10.410061 10.120224 11.057968 8.732323 10.382218 9.442418 6.726913 4.507042 4.754669 2.393430 1.811294 1.804066 0.000000 C14H18N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:8,9,10,19,18,16,15,7,17,12,14,13,11,6,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:37O1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s1s4;s11;s2s5s7;s5s12;s12;s14;s3s15;s16s17;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7049351 0.2318495 0.1868163 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10101 LenP2D= 32770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.65D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -877.929190957162 -877.533916880011 0.395274077151 -878.116721953435 -0.582805073425 -878.304292468467 -0.187570515032 -878.340163754461 -0.035871285994 -878.354483704627 -0.014319950165 -878.356292035215 -0.001808330589 -878.356578369969 -0.000286334754 -878.356622101278 -0.000043731309 -878.356626175161 -0.000004073884 -878.356707363951 -0.000081188789 -878.356706517332 0.000000846619 -878.356707818279 -0.000001300947 -878.356707869499 -0.000000051220 -878.356707991238 -0.000000121740 -878.356707995104 -0.000000003865 -878.356707995333 -0.000000000229 -878.356707995387 -0.000000000055 -878.356707995378 0.000000000009 -878.356707995 19 8.741122860596e+02 -4.987654756099e+03 1.765750481741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859081. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.99D+02 1.33D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.38D+02 1.96D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.86D-01 7.13D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.16D-04 1.14D-03. 75 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.51D-08 1.68D-05. 9 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.69D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.44D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.877 -13.294 177.271 2.827 3.340 109.139 441.542 -58.882 381.410 8.857 0.653 183.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2859.900S 2017-09-14T04:42:22.000+02:00 -18.80172 -18.74897 -18.72823 -14.05049 -14.03870 -10.01425 -10.00014 -9.97622 -9.96947 -9.95945 -9.95567 -9.95031 -9.93509 -9.92825 -9.92634 -9.91444 -9.88861 -9.87561 -9.87435 -0.97808 -0.96328 -0.94265 -0.87718 -0.85477 -0.78783 -0.73416 -0.70280 -0.70190 -0.67275 -0.64671 -0.61678 -0.61356 -0.60053 -0.57095 -0.55208 -0.53866 -0.50669 -0.48231 -0.47718 -0.45406 -0.44783 -0.44344 -0.42461 -0.42186 -0.40089 -0.39267 -0.38913 -0.38257 -0.37937 -0.37436 -0.36934 -0.36429 -0.35624 -0.35155 -0.34572 -0.34050 -0.32980 -0.32256 -0.31476 -0.31220 -0.30187 -0.29421 -0.29063 -0.28919 -0.25144 -0.24371 -0.22980 -0.20296 -0.19604 -0.19219 -0.07405 -0.05904 -0.02706 -0.00012 0.03443 0.05589 0.07116 0.08052 0.08202 0.08456 0.09708 0.10127 0.11447 0.12091 0.12657 0.12905 0.13332 0.13646 0.14210 0.15167 0.15839 0.16029 0.16490 0.16884 0.17249 0.17642 0.17955 0.18459 0.19973 0.20152 0.21063 0.21858 0.22129 0.22284 0.22532 0.23928 0.24920 0.25582 0.26528 0.27295 0.27425 0.27993 0.28691 0.29020 0.29500 0.29691 0.30979 0.31026 0.32804 0.33143 0.33508 0.33766 0.34567 0.34901 0.35657 0.36584 0.37107 0.38130 0.38581 0.39023 0.39543 0.40087 0.41317 0.41544 0.42354 0.43017 0.43491 0.45007 0.45773 0.47007 0.48101 0.49086 0.50337 0.50718 0.50918 0.52850 0.54812 0.55281 0.58463 0.59692 0.60679 0.61950 0.63262 0.64511 0.64721 0.66929 0.69863 0.71992 0.72943 0.76360 0.78064 0.78662 0.79502 0.80874 0.81997 0.84003 0.85542 0.85922 0.86889 0.88895 0.91413 0.92493 0.93365 0.96141 0.97203 0.98453 1.00210 1.01682 1.02127 1.03643 1.03772 1.04590 1.06333 1.08456 1.09329 1.11723 1.11880 1.12993 1.15065 1.16007 1.16341 1.19240 1.19749 1.21652 1.22826 1.24571 1.26350 1.27882 1.30059 1.33981 1.36744 1.42129 1.46792 1.58365 1.66838 1.73698 1.78422 22.27722 22.42906 22.50401 22.51152 22.52019 22.56045 22.58296 22.61172 22.64408 22.64968 22.66640 22.66693 22.70896 22.77235 31.48670 31.53934 41.54255 41.55081 41.58902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287743 -0.238261 -0.258711 -0.187676 -0.407759 0.321004 -0.558742 -0.713488 -0.770530 -0.696981 0.183136 0.169192 0.119858 0.342233 -0.501731 -0.404439 0.331350 -0.347846 -0.536375 0.272679 0.285169 0.216386 0.206993 0.278063 0.208877 0.265249 0.229291 0.278012 0.204890 0.204910 0.324433 0.294953 0.233598 0.248348 0.219989 0.249866 0.221805 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 O O O N N C C C C C C C C C C C C C C -0.287743 -0.238261 -0.258711 -0.187676 -0.083326 0.321004 -0.000894 -0.012047 -0.067113 -0.009169 0.183136 0.169192 0.119858 0.342233 -0.206778 -0.170841 0.331350 -0.099498 0.155285 0.00000 1.43061792e+00 7.19495820e-01 -5.17102285e-01 2.61877291e+02 -1.32943001e+01 1.77270905e+02 2.82731482e+00 3.33995174e+00 1.09138695e+02 -10.1228 -6.3469 -0.0006 -0.0003 -0.0001 6.4016 36.6639 50.5406 61.2841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5986 50.5220 61.2822 88.7535 105.8606 130.3811 167.4934 181.9344 199.7273 219.3492 236.4938 241.1377 248.3120 263.9654 305.3112 313.5373 335.2394 339.1819 352.3113 370.9529 400.3081 416.6864 441.0960 448.7907 467.0629 475.4097 497.3415 538.6355 561.8727 576.7734 596.1188 647.4564 682.3566 692.3218 724.1482 749.9148 762.0664 800.2942 811.8306 837.5353 876.1814 907.8211 910.3320 919.2318 927.8171 932.5790 956.4888 971.5102 1009.3009 1030.2286 1036.3317 1072.0407 1112.0002 1130.1848 1146.2841 1170.2630 1189.8667 1210.2753 1223.6154 1229.9248 1240.7777 1256.4710 1270.6072 1306.0583 1338.9782 1354.0522 1370.6324 1372.9910 1381.6003 1405.6312 1409.4510 1435.4308 1440.6480 1449.9698 1458.0791 1467.5695 1469.2374 1472.1702 1479.2272 1486.0944 1489.5297 1494.2902 1509.8303 1555.7450 1573.4622 1627.7044 1636.1897 2958.9687 2978.5798 2982.6483 2990.3035 3008.6281 3047.3432 3070.9905 3076.1813 3079.9210 3089.2112 3113.8419 3118.4185 3127.0849 3128.3712 3154.5546 3168.0339 3174.9712 3506.4931 3.6817 3.7084 4.7761 4.2615 4.1324 5.2664 4.8134 2.2876 1.5826 2.5584 1.8277 1.8527 1.2525 2.5012 4.4714 2.7609 5.3363 1.1104 5.4694 2.7116 3.7876 3.0386 2.5807 4.5026 3.5927 3.7358 2.6992 3.6771 2.5893 5.3383 3.7345 6.0312 1.6568 4.4213 5.7354 5.0858 4.0510 3.5477 1.7795 3.4317 4.1115 2.8161 2.0442 1.7087 1.6401 1.3708 1.2006 2.7329 3.4708 1.4447 1.4098 2.7072 1.2589 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