Gaussian 09 GINC-KIMIK2022 CBGUSER 000226797 EM64L-G09RevD.01 8-Jan-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 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,17,18,13,15,14,16,8,10,9,11,6,7,19,5,12,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s6;s7;s1s3s4;s8;s9;s10;s11;s13s15;s14s16;s2s4;s19;s20;s5;s3;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s4;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21406.inp" -scrdir="/scratch/" chk=000226797.chk nprocshared=4 mem=7500MB #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 000226797 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 16 16 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 12 19 5 12 23 12 19 34 6 7 22 8 10 9 11 13 24 14 25 15 26 16 27 17 28 18 29 17 30 18 31 32 33 20 21 35 36 37 38 39 1.2301 1.2278 1.444 1.3935 1.0158 1.4025 1.3963 1.0166 1.5179 1.518 1.1 1.3818 1.3818 1.3818 1.3819 1.395 1.0836 1.395 1.086 1.3949 1.0859 1.3948 1.0856 1.3948 1.0862 1.3948 1.0861 1.3949 1.0861 1.395 1.0862 1.086 1.086 1.5178 1.5181 1.0958 1.0959 1.0943 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 12 12 19 3 3 3 6 6 7 5 5 8 5 5 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 3 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 2 2 4 19 19 19 21 21 35 20 20 20 37 37 38 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 20 20 20 20 20 20 21 21 21 21 21 21 12 23 23 19 34 34 6 7 22 7 22 22 8 10 10 9 11 11 13 24 24 14 25 25 15 26 26 16 27 27 3 4 4 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 4 20 20 21 35 36 35 36 36 37 38 39 38 39 39 122.8124 118.7278 118.4189 125.2738 116.8071 117.9191 112.2946 112.3311 105.9501 112.392 107.4799 105.8365 119.0551 119.0566 121.8883 119.0537 119.0481 121.8982 119.0616 123.3759 117.5466 119.0542 121.4919 119.4539 119.0577 121.4921 119.4499 119.0537 122.677 118.264 124.3951 124.5942 111.0107 119.99 120.0424 119.9668 119.9921 120.0058 120.0021 119.9954 120.0047 119.9999 119.9948 120.0241 119.9808 120.0069 120.0004 119.9926 120.007 119.9994 119.9935 125.3741 123.2571 111.3688 112.5598 108.4445 108.5332 109.6156 109.5267 108.0506 110.388 111.0379 111.0418 108.208 108.2263 107.8268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 12 12 12 23 23 23 5 5 23 23 19 19 34 34 12 12 34 34 3 3 7 7 22 22 3 3 6 6 22 22 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 2 2 2 4 4 4 19 19 19 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 12 12 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 6 7 22 6 7 22 1 4 1 4 1 3 1 3 2 20 2 20 8 10 8 10 8 10 9 11 9 11 9 11 13 24 13 24 15 26 15 26 14 25 14 25 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 21 35 36 21 35 36 37 38 39 37 38 39 37 38 39 -146.0865 86.0689 -29.033 36.2793 -91.5653 153.3329 -0.0384 179.9955 177.6027 -2.3634 -0.0119 179.9541 179.9401 -0.0939 0.0056 179.9699 -179.946 0.0184 -90.017 89.9938 37.7953 -142.1939 153.847 -26.1422 -150.0176 30.003 82.1894 -97.79 -34.8467 145.1739 -179.9849 1.4992 0.004 -178.5119 179.9911 -0.1664 0.0022 179.8447 -179.975 -0.075 0.0037 179.9038 179.9848 0.8409 0.006 -179.1379 -0.0046 -179.6668 178.5976 -1.0646 -0.0109 179.9613 -179.913 0.0592 -0.0077 179.9416 -179.8536 0.0958 -0.0086 -179.8013 179.1733 -0.6194 -0.0009 -179.918 179.6616 -0.2555 0.0083 179.9415 -179.9639 -0.0307 0.0071 179.9242 -179.9422 -0.0251 0.0015 -179.9317 179.7942 -0.1389 -1.4697 119.9811 -122.8697 178.565 -59.9841 57.1651 -179.8674 60.1256 -59.8349 59.351 -60.656 179.3835 -59.0351 -179.0421 60.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11329 LenP2D= 35778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.44D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00145 0.00267 0.00310 0.00454 0.00596 0.01212 0.01521 0.01671 0.01731 0.01806 0.01864 0.02134 0.02155 0.02157 0.02158 0.02162 0.02168 0.02173 0.02194 0.02199 0.02208 0.02260 0.02268 0.02299 0.02331 0.02400 0.02518 0.04117 0.04159 0.05010 0.05197 0.05642 0.05721 0.05786 0.06942 0.07557 0.09236 0.13019 0.13889 0.15287 0.15598 0.15819 0.15965 0.15989 0.15998 0.16001 0.16004 0.16006 0.16030 0.16052 0.16069 0.16144 0.16516 0.19889 0.20838 0.21872 0.21889 0.21962 0.22000 0.22028 0.22209 0.22883 0.23349 0.23518 0.23844 0.24981 0.25704 0.27180 0.28611 0.30003 0.30678 0.31417 0.32842 0.33725 0.34073 0.34198 0.34254 0.34349 0.34438 0.34536 0.35260 0.35266 0.35269 0.35276 0.35278 0.35314 0.35447 0.35492 0.35744 0.36080 0.38942 0.42449 0.42529 0.43073 0.43502 0.44140 0.44988 0.45166 0.45853 0.46389 0.46395 0.46820 0.47112 0.47610 0.47934 0.48989 0.49733 0.51509 0.91392 0.91836 RFO step: Lambda=-9.11278209D-09. 1 2 0.00067320 0.00000043 0.00000019 0.00000001 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 R39 R40 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.37366 2.36745 2.80380 2.64054 1.93384 2.71073 2.67791 1.93396 2.90768 2.90377 2.09332 2.68050 2.67875 2.68279 2.67663 2.66939 2.07291 2.66733 2.07071 2.66950 2.07212 2.67172 2.06975 2.67339 2.07109 2.67307 2.07082 2.67229 2.07036 2.66965 2.07124 2.07077 2.07051 2.90823 2.91106 2.09468 2.09650 2.08658 2.08646 2.08347 2.10099 2.03683 2.08416 2.20859 2.04111 2.03178 1.91150 1.95160 1.81755 2.00904 1.87604 1.88637 2.12612 2.07736 2.07733 2.09423 2.11782 2.06861 2.10282 2.09024 2.08999 2.10732 2.08721 2.08865 2.10406 2.08161 2.09737 2.10903 2.08003 2.09399 2.16318 2.17042 1.94867 2.09740 2.09193 2.09384 2.09999 2.08855 2.09465 2.09674 2.09069 2.09575 2.09848 2.09005 2.09462 2.08802 2.09723 2.09794 2.08284 2.09995 2.10038 2.15885 2.15299 1.97128 1.95735 1.93183 1.86661 1.93226 1.91494 1.85692 1.93313 1.93993 1.92045 1.89286 1.90013 1.87590 -1.70346 2.33135 0.29871 1.06741 -1.18096 3.06959 -0.05157 3.13417 -2.81249 0.37325 0.38789 -2.79806 -2.68835 0.40888 0.17855 -2.95094 -3.02809 0.12560 -1.49559 1.57132 0.72076 -2.49552 2.82329 -0.39298 2.87904 -0.33989 0.68322 -2.53572 -1.41365 1.65060 3.06667 -0.09293 -0.00024 3.12335 -3.07264 0.05018 -0.00362 3.11920 3.07603 -0.06433 0.00962 -3.13075 -3.08076 0.04325 -0.01540 3.10861 0.00323 3.14018 -3.12036 0.01658 0.00237 -3.13871 -3.14045 0.00165 0.00451 -3.14026 -3.11815 0.02027 0.00924 -3.14089 -3.11463 0.01843 -0.00236 3.13809 -3.13930 0.00115 -0.00873 3.13875 3.13235 -0.00335 -0.00148 3.14125 -3.13990 0.00283 0.00299 3.13869 -3.13005 0.00566 0.45758 2.62496 -1.64243 -2.69607 -0.52869 1.48711 -3.00988 1.16779 -0.90811 1.10617 -0.99934 -3.07524 -0.93816 -3.04368 1.16361 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00001 0.00000 -0.00003 -0.00012 -0.00016 -0.00014 -0.00018 -0.00013 -0.00017 -0.00003 0.00001 0.00000 0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00011 -0.00012 -0.00014 -0.00020 -0.00021 -0.00023 0.00015 0.00013 0.00011 0.00014 0.00012 0.00011 0.00014 0.00012 0.00011 0.00002 -0.00004 -0.00003 -0.00007 -0.00001 0.00000 0.00006 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00012 0.00004 -0.00002 -0.00007 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00005 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00012 -0.00007 0.00009 -0.00017 0.00002 -0.00004 0.00011 -0.00001 0.00001 0.00005 0.00006 -0.00002 -0.00005 -0.00005 -0.00004 -0.00007 -0.00005 0.00037 0.00034 0.00037 0.00026 0.00035 -0.00017 -0.00009 0.00059 0.00051 0.00088 0.00079 0.00062 0.00050 0.00034 0.00022 -0.00009 -0.00013 -0.00008 -0.00012 -0.00010 -0.00014 -0.00003 -0.00006 -0.00006 -0.00008 -0.00004 -0.00007 -0.00006 0.00000 -0.00001 0.00004 0.00004 0.00006 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00126 -0.00138 -0.00147 -0.00114 -0.00126 -0.00134 0.00000 -0.00001 -0.00003 0.00019 0.00018 0.00016 0.00016 0.00015 0.00013 2.37368 2.36741 2.80377 2.64046 1.93384 2.71073 2.67798 1.93396 2.90771 2.90378 2.09332 2.68048 2.67876 2.68282 2.67661 2.66941 2.07290 2.66732 2.07071 2.66948 2.07212 2.67173 2.06975 2.67338 2.07109 2.67309 2.07082 2.67231 2.07035 2.66963 2.07124 2.07077 2.07051 2.90824 2.91100 2.09471 2.09648 2.08658 2.08646 2.08348 2.10111 2.03688 2.08415 2.20852 2.04115 2.03179 1.91151 1.95159 1.81756 2.00907 1.87603 1.88635 2.12615 2.07732 2.07735 2.09424 2.11783 2.06860 2.10281 2.09025 2.08998 2.10733 2.08721 2.08864 2.10404 2.08161 2.09738 2.10904 2.08006 2.09395 2.16321 2.17038 1.94868 2.09740 2.09192 2.09386 2.09999 2.08854 2.09465 2.09674 2.09069 2.09574 2.09848 2.09004 2.09463 2.08801 2.09724 2.09793 2.08284 2.09996 2.10038 2.15881 2.15310 1.97121 1.95744 1.93165 1.86664 1.93222 1.91505 1.85691 1.93314 1.93998 1.92051 1.89284 1.90008 1.87586 -1.70350 2.33128 0.29867 1.06778 -1.18062 3.06995 -0.05130 3.13452 -2.81266 0.37316 0.38848 -2.79755 -2.68747 0.40968 0.17917 -2.95045 -3.02775 0.12582 -1.49568 1.57119 0.72067 -2.49565 2.82319 -0.39312 2.87901 -0.33995 0.68316 -2.53580 -1.41369 1.65053 3.06661 -0.09293 -0.00026 3.12339 -3.07260 0.05024 -0.00362 3.11922 3.07602 -0.06433 0.00963 -3.13072 -3.08075 0.04325 -0.01542 3.10858 0.00326 3.14019 -3.12039 0.01654 0.00238 -3.13870 -3.14046 0.00164 0.00449 -3.14025 -3.11817 0.02027 0.00924 -3.14088 -3.11462 0.01845 -0.00240 3.13806 -3.13932 0.00114 -0.00875 3.13873 3.13233 -0.00338 -0.00145 3.14127 -3.13989 0.00283 0.00300 3.13871 -3.13004 0.00567 0.45632 2.62358 -1.64390 -2.69721 -0.52995 1.48576 -3.00988 1.16778 -0.90813 1.10636 -0.99917 -3.07508 -0.93800 -3.04353 1.16374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.003408 0.000673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.998471e-08 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 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 12 19 5 12 23 12 19 34 6 7 22 8 10 9 11 13 24 14 25 15 26 16 27 17 28 18 29 17 30 18 31 32 33 20 21 35 36 37 38 39 1.2561 1.2528 1.4837 1.3973 1.0233 1.4345 1.4171 1.0234 1.5387 1.5366 1.1077 1.4185 1.4175 1.4197 1.4164 1.4126 1.0969 1.4115 1.0958 1.4126 1.0965 1.4138 1.0953 1.4147 1.096 1.4145 1.0958 1.4141 1.0956 1.4127 1.0961 1.0958 1.0957 1.539 1.5405 1.1085 1.1094 1.1042 1.1041 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 12 12 19 3 3 3 6 6 7 5 5 8 5 5 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 3 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 2 2 4 19 19 19 21 21 35 20 20 20 37 37 38 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 20 20 20 20 20 20 21 21 21 21 21 21 12 23 23 19 34 34 6 7 22 7 22 22 8 10 10 9 11 11 13 24 24 14 25 25 15 26 26 16 27 27 3 4 4 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 4 20 20 21 35 36 35 36 36 37 38 39 38 39 39 120.3779 116.702 119.4137 126.5429 116.947 116.4123 109.5211 111.8184 104.138 115.1097 107.4894 108.0813 121.8179 119.0241 119.0223 119.9907 121.3423 118.5227 120.4825 119.7617 119.7478 120.7406 119.5884 119.671 120.5536 119.2674 120.1702 120.8385 119.1768 119.977 123.9413 124.3562 111.6504 120.1723 119.8587 119.9684 120.3204 119.6648 120.0147 120.1343 119.7879 120.0776 120.2338 119.7512 120.0131 119.6345 120.1623 120.2032 119.338 120.3182 120.3429 123.6933 123.357 112.9459 112.1478 110.6857 106.949 110.7105 109.7179 106.3939 110.7604 111.1495 110.0335 108.4529 108.8697 107.4814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 12 23 23 23 5 5 23 23 19 19 34 34 12 12 34 34 3 3 7 7 22 22 3 3 6 6 22 22 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 2 2 2 4 4 4 19 19 19 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 12 12 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 7 22 6 7 22 1 4 1 4 1 3 1 3 2 20 2 20 8 10 8 10 8 10 9 11 9 11 9 11 13 24 13 24 15 26 15 26 14 25 14 25 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 21 35 36 21 35 36 37 38 39 37 38 39 37 38 -97.6011 133.5766 17.115 61.1583 -67.664 175.8743 -2.9546 179.5747 -161.1438 21.3855 22.2245 -160.3173 -154.0309 23.4273 10.2301 -169.0765 -173.497 7.1965 -85.6909 90.03 41.2962 -142.9828 161.7629 -22.5161 164.9571 -19.4743 39.1456 -145.2858 -80.9962 94.5724 175.7072 -5.3243 -0.0139 178.9547 -176.0495 2.8751 -0.2074 178.7172 176.2436 -3.6859 0.5509 -179.3785 -176.5143 2.4783 -0.8824 178.1102 0.1852 179.9189 -178.7835 0.9502 0.1358 -179.8351 -179.9348 0.0943 0.2582 -179.9236 -178.6568 1.1615 0.5294 -179.9597 -178.4552 1.0557 -0.1353 179.7996 -179.8687 0.0662 -0.5002 179.8372 179.4706 -0.192 -0.085 179.9801 -179.9028 0.1624 0.1712 179.8338 -179.3384 0.3241 26.2174 150.3991 -94.1042 -154.4733 -30.2917 85.2051 -172.4532 66.9096 -52.0307 63.379 -57.2582 -176.1985 -53.7527 -174.39 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 264.1940999999998 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-119.7186 7.8027 19.1769 -3.5164 -6.1764 6.0575 0.1189 7.8027 19.1769 -3.5164 -47.0048 -13.3816 0.8167 -43.1254 43.5372 68.4430 -33.4954 1.6821 -6.5050 -9.1825 -7200.2475 -2723.6634 -745.9923 21.1376 176.2777 -18.3155 -73.4438 -13.4180 -15.9338 -1505.1102 -1323.7054 -576.9641 45.8603 13.5147 6.4910 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 0 0 264.1940999999998 AuxInfo=1/0/N:21,20,17,18,13,15,14,16,8,10,9,11,6,7,19,5,12,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s6;s7;s1s3s4;s8;s9;s10;s11;s13s15;s14s16;s2s4;s19;s20;s5;s3;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s4;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964695 0.000000 2.343114 4.267184 0.000000 2.380980 2.355286 2.342895 0.000000 2.859492 5.377536 1.483707 3.740940 0.000000 3.645408 5.844548 2.468730 4.519181 1.538677 0.000000 4.111448 6.644764 2.501450 4.737116 1.536607 2.595248 0.000000 4.922185 6.824451 3.300952 5.334630 2.584750 1.418460 3.082860 0.000000 5.233423 7.900151 3.808868 6.103010 2.560760 3.033332 1.419671 3.235269 0.000000 3.594319 5.644446 3.302160 4.892621 2.548212 1.417533 3.809488 2.443854 4.137492 0.000000 4.547071 6.819420 2.863259 4.690293 2.575182 3.839106 1.416412 4.216851 2.437637 5.069286 0.000000 1.256086 2.974658 1.397313 1.434458 2.500142 3.366462 3.672122 4.412929 4.958246 3.703089 3.931012 0.000000 5.888858 7.521672 4.517881 6.314551 3.878926 2.457695 4.465364 1.412582 4.423427 2.822830 5.622395 5.466172 0.000000 6.436248 9.089039 4.954024 7.165333 3.863786 4.416975 2.460958 4.421638 1.411490 5.538862 2.817703 6.118480 5.535585 0.000000 4.835519 6.472988 4.520721 5.948724 3.855212 2.457807 4.994706 2.823908 5.119255 1.412637 6.287505 4.913110 2.445301 6.461741 0.000000 5.895316 8.169186 4.271209 6.008724 3.875874 5.006455 2.461336 5.183118 2.819326 6.268274 1.413813 5.322329 6.533311 2.440260 7.423706 0.000000 5.857450 7.368784 5.023307 6.588007 4.379599 2.843164 5.264067 2.450618 5.241941 2.449695 6.522998 5.680454 1.414697 6.464578 1.414117 7.541577 0.000000 6.725494 9.215251 5.146971 7.132661 4.386249 5.246313 2.851264 5.273685 2.451347 6.470950 2.450725 6.277898 6.501429 1.414530 7.504636 1.412717 7.522116 0.000000 3.018011 1.252799 3.684079 1.417092 5.002810 5.632588 6.102683 6.484811 7.445032 5.739630 6.079080 2.546866 7.311619 8.542099 6.662726 7.383159 7.395637 8.522575 0.000000 4.467161 2.461339 4.773059 2.465167 6.202046 6.890854 7.117899 7.583342 8.511072 7.140293 6.850749 3.845474 8.417673 9.491960 8.024278 8.037022 8.624095 9.289398 1.538970 0.000000 5.540333 2.887906 6.060118 3.773546 7.453876 7.954282 8.492119 8.615405 9.856937 8.020757 8.324643 5.070036 9.278700 10.903410 8.733079 9.540826 9.337557 10.768291 2.555189 1.540468 0.000000 2.337356 5.188626 2.057030 3.892591 1.107737 2.149205 2.155185 3.442290 2.987278 2.604487 3.102406 2.487563 4.598982 4.253499 4.010317 4.339322 4.828319 4.810336 5.005233 6.322559 7.545039 0.000000 3.225684 4.595306 1.023346 2.501901 2.147827 2.774912 2.864089 3.174862 4.125385 3.759704 3.055213 2.098628 4.337520 5.176065 4.784849 4.370541 5.027242 5.282195 3.842206 4.703038 5.962639 2.975057 0.000000 5.381793 7.273759 3.402701 5.499374 2.798764 2.181751 2.793768 1.096936 2.932172 3.439428 3.695651 4.699392 2.176313 3.891245 3.920716 4.493156 3.442316 4.580310 6.757621 7.707603 8.834752 3.811770 3.082852 0.000000 5.373942 8.070400 4.171566 6.485917 2.755820 2.714434 2.180007 2.902811 1.095775 3.583372 3.432565 5.242887 3.862759 2.173544 4.395271 3.915080 4.516412 3.441062 7.757587 8.938497 10.196830 3.065428 4.534614 2.901694 0.000000 2.945874 5.133274 3.379530 4.676432 2.728592 2.175213 4.087154 3.435795 4.530585 1.096518 5.260373 3.408346 3.919191 5.922657 2.180559 6.501591 3.443962 6.787784 5.390135 6.876222 7.736218 2.343838 4.062408 4.343470 4.051498 0.000000 4.100664 6.059247 2.479825 3.858177 2.773011 4.148627 2.172192 4.635817 3.429665 5.297169 1.095266 3.342265 6.035326 3.912730 6.558081 2.178509 6.874092 3.441920 5.218742 5.870425 7.372153 3.249562 2.627881 4.183269 4.337200 5.388676 0.000000 6.885708 8.394599 5.327508 7.095480 4.758671 3.448470 5.129790 2.176712 4.978256 3.918797 6.178018 6.359218 1.095971 5.906362 3.439367 6.946408 2.179796 6.831627 8.106584 9.102886 9.941919 5.568432 4.991091 2.502557 4.472165 5.015148 6.628356 0.000000 7.327964 10.042453 5.928784 8.185118 4.732822 5.059796 3.449509 4.949532 2.173525 6.068170 3.913495 7.086288 5.875175 1.095832 6.842300 3.435459 6.761462 2.180028 9.549802 10.541796 11.933155 5.060454 6.152311 4.472264 2.496275 6.492090 5.008458 6.154486 0.000000 5.224903 6.657833 5.329119 6.505644 4.722609 3.447409 5.933321 3.919483 6.048687 2.175679 7.226941 5.495415 3.439835 7.391932 1.095585 8.386102 2.180126 8.464263 7.038551 8.443693 9.016405 4.688607 5.668706 5.016287 5.274849 2.508066 7.457063 4.347166 7.730102 0.000000 6.466081 8.519004 4.892112 6.313549 4.750098 5.957542 3.449902 6.125902 3.915344 7.221738 2.176728 5.830155 7.481090 3.435936 8.402328 1.096053 8.519458 2.178561 7.637332 8.106423 9.632959 5.187825 4.915390 5.384798 5.011100 7.412547 2.505029 7.854464 4.345001 9.363762 0.000000 6.836357 8.148410 6.077162 7.522512 5.475196 3.938968 6.333037 3.443831 6.231374 3.443378 7.588292 6.682912 2.181740 7.394759 2.181656 8.570066 1.095806 8.490417 8.239101 9.438112 10.037564 5.902019 6.030679 4.346991 5.452231 4.350512 7.946668 2.512749 7.600707 2.514461 9.549188 0.000000 7.774870 10.242885 6.212192 8.131931 5.481765 6.311393 3.946931 6.258114 3.444906 7.530601 3.445077 7.328219 7.427182 2.183146 8.526122 2.181776 8.484818 1.095668 9.516433 10.213304 11.710244 5.879993 6.308166 5.509788 4.346003 7.854032 4.348833 7.668386 2.515791 9.485095 2.514473 9.417485 0.000000 3.225746 3.227421 2.484132 1.023408 3.958105 4.808339 4.689004 5.418029 6.088043 5.424010 4.404721 2.106078 6.460542 7.022750 6.468584 5.626079 6.931868 6.833670 2.084645 2.526546 3.953575 4.315675 2.310564 5.384030 6.598728 5.361016 3.478167 7.127561 8.075842 7.137002 5.810547 7.873334 7.779495 0.000000 4.873887 3.304317 4.629712 2.570326 6.109992 6.778101 6.890596 7.288114 8.282888 7.209115 6.529604 4.000495 8.133519 9.193949 8.066464 7.651407 8.497445 8.921631 2.191412 1.108459 2.193047 6.415912 4.336608 7.283149 8.770696 7.104458 5.541489 8.714772 10.251327 8.599323 7.669579 9.309514 9.811285 2.211427 0.000000 4.697497 2.981443 5.147754 2.903302 6.536618 7.421037 7.319058 8.194051 8.729775 7.723261 6.896963 4.184021 9.141100 9.618572 8.724653 7.992700 9.388027 9.298997 2.143527 1.109420 2.181070 6.560664 5.185117 8.260436 9.241364 7.374133 5.861905 9.855287 10.688497 9.155775 7.953144 10.257514 10.170817 2.900734 1.775855 0.000000 6.509984 3.945246 6.905251 4.620039 8.338911 8.901361 9.276461 9.504015 10.664984 9.048767 8.980124 5.982574 10.192419 11.640722 9.773101 10.119317 10.322912 11.400395 3.510853 2.190448 1.104170 8.468262 6.738804 9.642064 11.072143 8.789721 7.978311 10.803961 12.692038 10.087516 10.106276 11.020071 12.295204 4.623647 2.565535 2.489973 0.000000 5.753553 3.112253 6.104644 3.988965 7.470381 7.764967 8.582842 8.311817 9.900812 7.777064 8.537942 5.222662 8.830309 11.002929 8.332963 9.794426 8.843975 10.961480 2.878601 2.195321 1.104108 7.650613 5.905238 8.577120 10.162694 7.593114 7.651224 9.437674 12.001258 8.592019 9.963736 9.458714 11.930743 4.176926 2.532445 3.105195 1.791650 0.000000 5.483282 2.619319 6.416427 4.129601 7.722298 8.219778 8.845967 9.015116 10.187416 8.125642 8.758844 5.261907 9.658620 11.280767 8.837618 10.010416 9.580127 11.208294 2.744030 2.179964 1.102524 7.661624 6.477949 9.334084 10.469332 7.708104 7.832475 10.400733 12.293037 9.005815 10.146406 10.269162 12.172123 4.529369 3.102897 2.561676 1.795045 1.779315 0.000000 0.3779095 0.1758252 0.1318339 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11268 LenP2D= 35525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.12D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.883503983561 -916.438793469205 0.444710514356 -917.154021240704 -0.715227771498 -917.297932216884 -0.143910976181 -917.352324440342 -0.054392223458 -917.368933495457 -0.016609055115 -917.370095802552 -0.001162307095 -917.370205471138 -0.000109668586 -917.370212967672 -0.000007496534 -917.370395760007 -0.000182792335 -917.370394696581 0.000001063427 -917.370396439235 -0.000001742654 -917.370396487850 -0.000000048615 -917.370396536155 -0.000000048305 -917.370396540724 -0.000000004570 -917.370396540867 -0.000000000142 -917.370396540950 -0.000000000084 -917.370396541 17 9.141709185441e+02 -5.262260369781e+03 1.868390776439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 983040000 MDV= 521319102 LenX= 521319102 LenY= 521258145 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08263873e+00 1.22386357e+00 2.26684501e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 6 6 6 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 -0.001642414 -0.014796646 -0.032891029 0.010582352 -0.015543310 -0.030929359 0.010845905 0.010166127 0.008959338 -0.001131676 0.001796790 0.004253309 -0.003853900 -0.007169215 -0.017123843 0.025875094 -0.026027335 -0.003788702 0.014049288 0.029482698 -0.003656001 -0.013411185 0.003776239 0.020010115 -0.010798377 -0.009057180 -0.010303177 -0.002391601 0.015788471 -0.011198808 0.000984187 -0.012230336 0.016941090 -0.015710032 0.006991080 0.016151190 -0.006900665 0.000759040 0.010065668 -0.007986717 -0.004886129 -0.008952230 -0.000850144 0.010714425 -0.008328831 0.002327837 -0.006206862 0.010722344 -0.009690404 0.009308731 0.003025301 -0.004020801 -0.012733233 0.003537879 0.001672055 0.011365210 0.023079139 0.003532354 0.000649238 0.002104038 0.005625679 -0.000350407 -0.000775021 0.003091310 0.001478587 -0.004829247 -0.004306863 0.003563536 0.003765608 0.002886723 -0.009124923 -0.000419606 -0.000041546 0.004708649 -0.005472773 0.005003128 -0.001697766 -0.004870170 0.005346253 0.005219838 0.000837288 -0.004086045 -0.000550397 0.005268027 -0.003592592 -0.003673207 -0.004393013 -0.001095468 0.005330156 -0.003886602 0.001658739 -0.003452625 0.005765895 -0.004858355 0.004636700 0.001179476 -0.001887821 -0.006430012 0.001206407 0.003493747 0.002869133 0.004777477 -0.002640491 0.007856739 0.003445661 -0.002966414 -0.001388682 0.008278825 0.004153748 0.002501163 0.005062395 0.001443887 0.001109648 -0.004828784 0.001291225 -0.004753932 -0.001789272 0.032891029 0.009555451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.389986012839 -917.390031354794 -0.000045341955 -917.390051894941 -0.000020540147 -917.390052062665 -0.000000167724 -917.390052202231 -0.000000139567 -917.390052421464 -0.000000219232 -917.390052454605 -0.000000033142 -917.390052456255 -0.000000001650 -917.390052456507 -0.000000000252 -917.390052456552 -0.000000000045 -917.390052456583 -0.000000000030 -917.390052457 11 9.127678032516e+02 -5.214296321729e+03 1.845258434898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 983040000 MDV= 521319102 LenX= 521319102 LenY= 521258145 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746163 -18.743446 -14.049175 -14.037514 -10.040788 -10.015384 -9.957083 -9.923558 -9.920517 -9.920004 -9.912508 -9.911564 -9.911545 -9.911094 -9.910646 -9.910342 -9.910256 -9.909246 -9.908778 -9.906232 -9.889820 -0.977752 -0.952722 -0.871247 -0.844902 -0.784277 -0.777790 -0.721068 -0.708475 -0.680899 -0.679284 -0.675591 -0.639459 -0.604159 -0.563787 -0.555127 -0.550352 -0.541021 -0.532755 -0.528520 -0.513437 -0.472281 -0.467366 -0.443112 -0.433269 -0.420590 -0.417094 -0.415992 -0.401270 -0.397865 -0.390396 -0.378557 -0.376731 -0.373423 -0.369130 -0.362749 -0.355480 -0.347028 -0.330772 -0.329196 -0.322865 -0.322463 -0.315825 -0.309438 -0.305640 -0.302655 -0.298575 -0.245787 -0.243427 -0.234716 -0.233464 -0.228948 -0.221507 -0.218071 -0.202177 -0.057403 -0.050169 -0.044141 -0.043588 -0.037125 0.004612 0.026814 0.069023 0.080795 0.084791 0.090434 0.094069 0.096582 0.107911 0.116700 0.126221 0.128046 0.129854 0.134420 0.136306 0.148392 0.151250 0.151993 0.158885 0.161667 0.164166 0.174019 0.177552 0.183985 0.184766 0.194304 0.196158 0.202521 0.203608 0.221785 0.225477 0.229257 0.244156 0.253351 0.255858 0.263152 0.267918 0.270021 0.274005 0.281899 0.286474 0.287802 0.293500 0.299706 0.309228 0.314926 0.324831 0.326816 0.328764 0.338951 0.341580 0.348080 0.352477 0.356750 0.362656 0.366383 0.368196 0.372073 0.376536 0.382770 0.393657 0.397347 0.401517 0.405655 0.408571 0.417687 0.425276 0.429453 0.437940 0.442729 0.444504 0.464727 0.466819 0.479998 0.483183 0.494369 0.504769 0.506873 0.520916 0.529665 0.545270 0.564086 0.570012 0.582297 0.598542 0.604098 0.619173 0.621277 0.624293 0.637514 0.647865 0.653722 0.668743 0.687007 0.691173 0.705215 0.722967 0.738272 0.742433 0.772416 0.778740 0.803355 0.810190 0.822641 0.830874 0.834294 0.877219 0.895696 0.900239 0.906976 0.911402 0.922213 0.930888 0.936633 0.952052 0.959915 0.984337 1.007127 1.008625 1.025053 1.039186 1.058026 1.077137 1.081633 1.088783 1.096126 1.099402 1.111287 1.127872 1.136005 1.156401 1.178875 1.192054 1.252242 1.271743 1.306418 1.313915 1.324408 1.354982 1.419533 1.464920 1.498695 1.585387 1.669852 1.709076 22.287857 22.380304 22.386556 22.410028 22.537442 22.549604 22.554540 22.559873 22.563593 22.632687 22.636301 22.644623 22.675941 22.685297 22.717224 22.774679 22.775519 31.458441 31.497966 41.541078 41.552520 29.116981 29.117154 22.044644 22.045517 15.959842 15.958578 15.957292 15.954780 15.954936 15.956829 15.955734 15.955434 15.955853 15.956228 15.956025 15.954519 15.954588 15.955779 15.954379 15.954505 15.957642 2.340644 2.615062 2.193294 2.002930 1.544378 1.493994 1.546400 1.503651 1.607006 1.603126 1.642839 1.652013 1.594155 1.512509 1.410241 1.506995 1.523295 1.592872 1.535541 1.509450 0.990339 1.187267 1.350657 1.326624 1.117446 1.379828 1.322476 1.328141 1.293318 1.415215 1.264777 1.213875 1.398186 1.932138 1.807915 1.832733 1.464582 1.280301 1.127591 1.137161 1.300966 1.341585 1.364049 1.297744 1.415804 1.435941 2.122204 1.626129 1.690369 1.193821 1.206764 1.428385 1.873931 2.408004 2.058701 1.345567 1.546040 1.417372 1.422004 2.280969 1.324535 1.332622 1.682470 1.637969 1.213467 1.208297 1.182741 1.524986 1.455546 1.200529 1.652600 1.145366 1.222512 1.302644 1.278756 1.334389 1.349079 1.306175 1.263638 1.281158 1.397701 1.507444 1.713427 1.368615 1.376745 1.520466 1.164502 1.156104 1.335043 1.221407 1.129983 1.253615 1.234997 1.284690 1.259168 1.579680 1.330324 1.469978 1.554706 1.424564 1.509296 1.883333 1.301972 1.870152 1.723295 1.584655 1.470574 1.858605 1.693501 1.819793 1.562404 1.862911 1.630282 1.673672 1.620800 1.670715 1.501299 1.774586 2.538727 1.518125 2.012043 1.727441 1.753283 1.719493 1.737456 1.976720 2.272599 2.198253 2.261578 1.912838 1.992126 1.868813 2.452531 2.876301 2.256307 2.060026 2.136560 2.463901 2.725550 1.978874 2.213658 2.099826 2.016545 2.300065 2.299612 2.616571 2.741248 2.641336 2.207018 2.053633 1.997225 2.185522 2.225795 2.615062 2.582520 2.807200 2.661782 2.393065 2.518013 2.453389 2.581653 2.639918 2.755994 2.754667 2.790045 2.700226 2.412685 2.967253 2.967501 2.943894 2.806046 2.920200 2.826527 2.905475 2.978149 2.931276 2.749942 2.978668 2.826530 3.042149 2.971763 2.812546 2.728851 2.580329 2.779758 2.672349 2.816318 2.666529 2.596124 2.660909 2.554325 2.599323 2.705958 2.730338 3.281945 2.764443 2.985694 2.765719 3.724066 2.895302 2.936835 3.423291 5.112167 5.136983 57.408908 57.406455 57.395081 57.406479 57.411775 57.406934 57.406948 57.405203 57.404594 57.398829 57.382450 57.393794 57.396883 57.398069 57.390486 57.379845 57.382469 80.073761 80.074380 105.846368 105.844996 9.127678032516D+02 PT16049.400S Mon Jan 8 19:02:48 2018 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 38 39 O O N N C C C 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 -0.197248 -0.167970 -0.445796 -0.452539 -0.389282 0.495687 0.543533 -0.392232 -0.420309 -0.451154 -0.405347 0.297401 -0.247619 -0.236011 -0.238455 -0.252792 -0.244464 -0.247007 0.264520 -0.545945 -0.665911 0.261262 0.289894 0.269765 0.243191 0.254877 0.234092 0.232697 0.231102 0.235341 0.228743 0.236473 0.232826 0.298578 0.234624 0.230760 0.212696 0.236525 0.235494 0.00000 -10.01538 -9.95708 -9.92356 -9.92052 -9.92000 -9.91251 -9.91156 -9.91154 -9.91109 -9.91065 -9.91034 -9.91026 -9.90925 -9.90878 -9.90623 -9.88982 -0.97775 -0.95272 -0.87125 -0.84490 -0.78428 -0.77779 -0.72107 -0.70847 -0.68090 -0.67928 -0.67559 -0.63946 -0.60416 -0.56379 -0.55513 -0.55035 -0.54102 -0.53275 -0.52852 -0.51344 -0.47228 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S 1.13253 0.85915 0.97678 0.85613 1.30199 1.05184 1.02379 0.42863 0.38312 0.21355 1.13255 0.85913 0.98045 0.85256 1.28986 1.01811 1.06250 0.42701 0.30722 0.26237 1.15918 0.83111 0.82281 0.72576 0.95207 1.18463 0.96570 0.15575 0.49363 0.14716 1.15920 0.83108 0.82742 0.73095 0.99537 1.10502 1.00946 0.19093 0.38910 0.23418 1.17430 0.81390 0.72268 0.71139 0.79243 0.88744 0.93511 0.01563 0.06047 0.20155 1.17441 0.81395 0.75374 0.40024 0.82295 0.87434 0.88365 0.03808 -0.07403 -0.16265 1.17440 0.81390 0.75147 0.44132 0.90913 0.87847 0.79304 -0.19178 -0.08172 0.14169 1.17437 0.81401 0.74988 0.55711 0.81984 0.91163 0.88594 0.17080 0.10935 0.19783 1.17437 0.81401 0.75063 0.56143 0.90895 0.91493 0.79344 0.10467 0.10951 0.23770 1.17439 0.81403 0.75323 0.57037 0.82559 0.89204 0.89455 0.19744 0.07300 0.21472 1.17438 0.81402 0.74937 0.56380 0.93370 0.89014 0.79205 0.22029 0.05121 0.22801 1.17449 0.81440 0.79333 0.13122 0.84282 0.78248 0.86207 0.09263 0.15252 0.04310 1.17441 0.81414 0.75477 0.52962 0.82211 0.89105 0.89206 0.21229 0.00910 0.13929 1.17442 0.81413 0.75497 0.53106 0.92988 0.89062 0.78399 0.16172 0.00129 0.19768 1.17442 0.81413 0.75530 0.53111 0.81133 0.90456 0.88784 0.13705 0.11560 0.10138 1.17442 0.81413 0.75496 0.52599 0.91172 0.90309 0.78851 0.00530 0.11721 0.22853 1.17443 0.81416 0.75554 0.53914 0.81870 0.90836 0.87379 0.18422 0.14093 0.03319 1.17442 0.81416 0.75512 0.53724 0.90777 0.90817 0.78674 0.02381 0.13816 0.20113 1.17461 0.81413 0.79519 0.24814 0.84682 0.76556 0.84492 0.06993 0.09721 0.07220 1.17427 0.81422 0.72521 0.64740 0.88150 0.90668 0.88753 0.13628 0.17970 0.16630 1.17424 0.81442 0.72543 0.68222 0.88853 0.87922 0.94097 0.17924 0.14708 0.22932 0.50363 0.22116 0.49470 0.20660 0.51524 0.23111 0.51474 0.23068 0.51275 0.22278 0.51541 0.23861 0.51620 0.25712 0.51606 0.25546 0.51559 0.25368 0.51621 0.25886 0.51572 0.25368 0.51576 0.25395 0.49559 0.20465 0.51302 0.27854 0.50659 0.24545 0.51081 0.27600 0.50971 0.26991 0.50659 0.23957 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 38 39 O O N N C C C 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 -0.227508 -0.191757 -0.437795 -0.472711 -0.314906 0.475322 0.370080 -0.390760 -0.369642 -0.409364 -0.416967 0.310946 -0.238843 -0.239756 -0.232720 -0.223848 -0.242452 -0.246704 0.271287 -0.519081 -0.660669 0.275215 0.298705 0.253651 0.254572 0.264471 0.245980 0.226679 0.228476 0.230730 0.224924 0.230598 0.230290 0.299759 0.208434 0.247953 0.213193 0.220379 0.253838 0.00000 -6.06577707e-01 -7.62502410e-01 2.29358650e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5418 -1.9381 5.8297 6.3339 -115.2665 -118.3014 -125.2610 -9.8991 17.0700 -0.0593 4.3431 1.3082 -5.6513 -9.8991 17.0700 -0.0593 -7.0004 -35.9370 1.5841 -56.7955 -43.0945 63.7451 -16.7238 -1.1204 11.0963 14.6417 -6441.1856 -3329.6405 -702.5014 -660.4960 91.5121 -675.6088 52.2176 -78.0786 183.6338 -1652.3077 -1290.5913 -714.1477 159.4532 -28.1867 -259.3797 0 -917.3900525 3.993E-9 1.122E-5 3.2290218,0.9726058,-4.2016276,-7.3597048,12.6911547,-0.044091 C01 [X(C17H18N2O2)] -0.6065777 -0.7625024 2.2935865 @ 0.000003760 -0.000002740 -0.000018365 -0.000013344 -0.000011091 0.000023362 -0.000001908 0.000014540 -0.000025524 -0.000053376 -0.000018136 0.000000407 0.000018691 0.000003819 0.000012938 -0.000008204 0.000005811 0.000000512 0.000015694 -0.000007603 0.000009574 0.000002764 -0.000009288 -0.000004384 -0.000018466 -0.000010345 0.000000389 -0.000002864 0.000008485 -0.000004949 -0.000004420 0.000012715 -0.000004491 0.000005501 -0.000001175 0.000040959 -0.000001226 0.000009692 -0.000002138 -0.000001235 0.000009758 -0.000003211 0.000006909 -0.000007245 -0.000003760 -0.000008444 -0.000007291 0.000001529 -0.000004650 -0.000002119 0.000006715 0.000011212 -0.000003557 0.000004450 0.000044339 0.000023973 -0.000035510 0.000016577 0.000001635 -0.000008102 -0.000020054 -0.000011815 0.000008442 -0.000000880 -0.000004192 -0.000001013 0.000001113 -0.000005636 0.000000619 0.000000044 0.000001676 -0.000000054 0.000001290 -0.000002261 0.000000039 0.000001323 -0.000003551 -0.000000489 0.000000853 -0.000002857 -0.000000077 0.000000064 -0.000001423 -0.000000479 0.000001394 -0.000000806 -0.000000027 -0.000000727 -0.000001496 -0.000001745 0.000001344 0.000001197 0.000002018 -0.000000888 -0.000000596 -0.000003756 0.000000590 -0.000000089 0.000003165 0.000007744 0.000004038 0.000001452 -0.000004585 0.000003342 0.000004354 -0.000007823 0.000002934 0.000001698 0.000003194 0.000003904 -0.000001663 0.000004462 0.000004889 0.000000442 0.000004231 0.000002905 -0.000003327 264.1940999999998 AuxInfo=1/0/N:21,20,17,18,13,15,14,16,8,10,9,11,6,7,19,5,12,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s6;s7;s1s3s4;s8;s9;s10;s11;s13s15;s14s16;s2s4;s19;s20;s5;s3;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s4;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000226797 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,17,18,13,15,14,16,8,10,9,11,6,7,19,5,12,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s6;s7;s1s3s4;s8;s9;s10;s11;s13s15;s14s16;s2s4;s19;s20;s5;s3;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s4;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23325.inp" -scrdir="/scratch/" chk=000226797-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226797 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 16 16 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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| 0.000172 0.000036 0.074640 0.027449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.8800732758 246 576 246 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 0 264.1940999999998 AuxInfo=1/0/N:21,20,17,18,13,15,14,16,8,10,9,11,6,7,19,5,12,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s6;s7;s1s3s4;s8;s9;s10;s11;s13s15;s14s16;s2s4;s19;s20;s5;s3;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s4;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964695 0.000000 2.343114 4.267184 0.000000 2.380979 2.355285 2.342895 0.000000 2.859493 5.377536 1.483706 3.740940 0.000000 3.645407 5.844548 2.468729 4.519180 1.538677 0.000000 4.111448 6.644764 2.501449 4.737115 1.536607 2.595248 0.000000 4.922185 6.824451 3.300951 5.334630 2.584750 1.418461 3.082861 0.000000 5.233424 7.900151 3.808868 6.103010 2.560760 3.033332 1.419672 3.235269 0.000000 3.594319 5.644446 3.302159 4.892620 2.548212 1.417532 3.809488 2.443854 4.137491 0.000000 4.547071 6.819420 2.863259 4.690292 2.575182 3.839106 1.416412 4.216851 2.437637 5.069285 0.000000 1.256086 2.974659 1.397313 1.434458 2.500142 3.366462 3.672121 4.412929 4.958246 3.703089 3.931012 0.000000 5.888857 7.521672 4.517880 6.314550 3.878926 2.457695 4.465364 1.412582 4.423427 2.822830 5.622394 5.466171 0.000000 6.436248 9.089040 4.954024 7.165334 3.863786 4.416975 2.460959 4.421638 1.411491 5.538862 2.817704 6.118480 5.535585 0.000000 4.835518 6.472988 4.520720 5.948722 3.855212 2.457807 4.994706 2.823907 5.119254 1.412636 6.287504 4.913110 2.445300 6.461741 0.000000 5.895316 8.169186 4.271209 6.008723 3.875874 5.006455 2.461336 5.183118 2.819327 6.268274 1.413813 5.322328 6.533311 2.440260 7.423706 0.000000 5.857449 7.368784 5.023307 6.588007 4.379599 2.843164 5.264067 2.450618 5.241941 2.449695 6.522998 5.680454 1.414697 6.464578 1.414117 7.541577 0.000000 6.725494 9.215251 5.146970 7.132661 4.386248 5.246312 2.851264 5.273685 2.451347 6.470950 2.450725 6.277898 6.501428 1.414530 7.504636 1.412717 7.522116 0.000000 3.018011 1.252799 3.684080 1.417092 5.002810 5.632588 6.102683 6.484811 7.445032 5.739630 6.079080 2.546866 7.311619 8.542100 6.662725 7.383159 7.395638 8.522575 0.000000 4.467161 2.461340 4.773060 2.465168 6.202046 6.890854 7.117899 7.583342 8.511073 7.140293 6.850749 3.845475 8.417673 9.491961 8.024278 8.037022 8.624096 9.289398 1.538971 0.000000 5.540332 2.887906 6.060118 3.773546 7.453875 7.954281 8.492118 8.615405 9.856937 8.020757 8.324643 5.070036 9.278700 10.903410 8.733078 9.540826 9.337557 10.768291 2.555188 1.540468 0.000000 2.337356 5.188626 2.057029 3.892590 1.107737 2.149205 2.155185 3.442290 2.987279 2.604487 3.102406 2.487563 4.598981 4.253500 4.010316 4.339322 4.828318 4.810336 5.005233 6.322559 7.545038 0.000000 3.225683 4.595306 1.023347 2.501901 2.147827 2.774911 2.864089 3.174861 4.125386 3.759703 3.055213 2.098628 4.337519 5.176065 4.784848 4.370540 5.027242 5.282194 3.842207 4.703039 5.962639 2.975056 0.000000 5.381792 7.273759 3.402701 5.499373 2.798764 2.181751 2.793769 1.096935 2.932172 3.439427 3.695651 4.699392 2.176313 3.891246 3.920715 4.493157 3.442315 4.580310 6.757621 7.707603 8.834751 3.811770 3.082851 0.000000 5.373942 8.070400 4.171566 6.485916 2.755821 2.714435 2.180008 2.902811 1.095775 3.583372 3.432565 5.242887 3.862758 2.173545 4.395271 3.915081 4.516411 3.441062 7.757588 8.938498 10.196829 3.065429 4.534614 2.901694 0.000000 2.945875 5.133275 3.379530 4.676432 2.728593 2.175213 4.087155 3.435795 4.530585 1.096518 5.260373 3.408346 3.919191 5.922658 2.180559 6.501592 3.443962 6.787784 5.390136 6.876223 7.736217 2.343838 4.062408 4.343469 4.051498 0.000000 4.100664 6.059247 2.479826 3.858178 2.773011 4.148627 2.172191 4.635818 3.429665 5.297169 1.095266 3.342265 6.035326 3.912730 6.558081 2.178508 6.874092 3.441920 5.218742 5.870425 7.372153 3.249562 2.627882 4.183270 4.337201 5.388676 0.000000 6.885709 8.394599 5.327508 7.095480 4.758672 3.448471 5.129791 2.176712 4.978257 3.918798 6.178018 6.359218 1.095972 5.906362 3.439367 6.946409 2.179796 6.831627 8.106585 9.102887 9.941919 5.568432 4.991091 2.502557 4.472165 5.015149 6.628356 0.000000 7.327965 10.042453 5.928784 8.185118 4.732822 5.059796 3.449509 4.949532 2.173525 6.068170 3.913495 7.086288 5.875175 1.095832 6.842300 3.435460 6.761462 2.180028 9.549802 10.541797 11.933155 5.060455 6.152311 4.472264 2.496275 6.492090 5.008458 6.154486 0.000000 5.224903 6.657834 5.329119 6.505643 4.722609 3.447409 5.933322 3.919483 6.048687 2.175679 7.226941 5.495415 3.439835 7.391933 1.095585 8.386103 2.180126 8.464262 7.038552 8.443694 9.016405 4.688607 5.668706 5.016286 5.274849 2.508066 7.457063 4.347166 7.730102 0.000000 6.466081 8.519004 4.892113 6.313549 4.750098 5.957542 3.449902 6.125902 3.915344 7.221738 2.176729 5.830155 7.481090 3.435936 8.402328 1.096053 8.519458 2.178561 7.637333 8.106424 9.632960 5.187825 4.915391 5.384799 5.011101 7.412548 2.505029 7.854464 4.345001 9.363762 0.000000 6.836357 8.148411 6.077162 7.522512 5.475196 3.938968 6.333037 3.443830 6.231374 3.443378 7.588291 6.682912 2.181740 7.394759 2.181657 8.570065 1.095806 8.490416 8.239101 9.438112 10.037563 5.902019 6.030678 4.346990 5.452231 4.350511 7.946668 2.512749 7.600707 2.514460 9.549188 0.000000 7.774871 10.242886 6.212192 8.131931 5.481765 6.311394 3.946932 6.258115 3.444906 7.530602 3.445077 7.328219 7.427182 2.183146 8.526122 2.181777 8.484819 1.095669 9.516434 10.213305 11.710244 5.879994 6.308166 5.509789 4.346003 7.854033 4.348833 7.668387 2.515791 9.485096 2.514473 9.417485 0.000000 3.225745 3.227421 2.484132 1.023409 3.958104 4.808338 4.689003 5.418029 6.088043 5.424009 4.404720 2.106078 6.460542 7.022750 6.468583 5.626078 6.931868 6.833669 2.084646 2.526546 3.953575 4.315674 2.310564 5.384030 6.598727 5.361016 3.478167 7.127561 8.075842 7.137002 5.810547 7.873334 7.779496 0.000000 4.873887 3.304317 4.629712 2.570327 6.109992 6.778101 6.890595 7.288113 8.282888 7.209114 6.529604 4.000495 8.133518 9.193949 8.066464 7.651406 8.497444 8.921631 2.191412 1.108459 2.193048 6.415912 4.336608 7.283148 8.770696 7.104458 5.541489 8.714772 10.251327 8.599323 7.669579 9.309514 9.811286 2.211427 0.000000 4.697497 2.981443 5.147755 2.903302 6.536618 7.421036 7.319057 8.194051 8.729775 7.723261 6.896963 4.184021 9.141100 9.618573 8.724652 7.992700 9.388027 9.298997 2.143527 1.109420 2.181070 6.560664 5.185117 8.260435 9.241364 7.374134 5.861905 9.855288 10.688497 9.155776 7.953144 10.257514 10.170817 2.900735 1.775856 0.000000 6.509984 3.945246 6.905252 4.620040 8.338911 8.901361 9.276461 9.504016 10.664985 9.048767 8.980125 5.982575 10.192419 11.640723 9.773101 10.119317 10.322912 11.400395 3.510853 2.190448 1.104171 8.468262 6.738804 9.642064 11.072144 8.789721 7.978312 10.803962 12.692039 10.087517 10.106276 11.020071 12.295205 4.623647 2.565536 2.489973 0.000000 5.753553 3.112253 6.104645 3.988965 7.470381 7.764967 8.582842 8.311817 9.900812 7.777064 8.537942 5.222663 8.830309 11.002929 8.332962 9.794426 8.843975 10.961481 2.878601 2.195322 1.104108 7.650613 5.905238 8.577120 10.162695 7.593114 7.651225 9.437675 12.001258 8.592019 9.963737 9.458714 11.930744 4.176927 2.532445 3.105195 1.791651 0.000000 5.483282 2.619318 6.416428 4.129602 7.722298 8.219778 8.845967 9.015117 10.187416 8.125642 8.758844 5.261907 9.658620 11.280768 8.837618 10.010416 9.580128 11.208294 2.744029 2.179964 1.102524 7.661623 6.477949 9.334084 10.469332 7.708104 7.832476 10.400733 12.293037 9.005816 10.146406 10.269163 12.172123 4.529370 3.102897 2.561676 1.795046 1.779315 0.000000 C17H18N2O2 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 0 0 264.1940999999998 AuxInfo=1/0/N:21,20,17,18,13,15,14,16,8,10,9,11,6,7,19,5,12,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s6;s7;s1s3s4;s8;s9;s10;s11;s13s15;s14s16;s2s4;s19;s20;s5;s3;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s4;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3779095 0.1758252 0.1318339 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= 13203 NPrTT= 67656 LenC2= 11268 LenP2D= 35525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.12D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.930783667198 -916.552285946492 0.378497720706 -917.210285096915 -0.657999150423 -917.333058358862 -0.122773261947 -917.378043743971 -0.044985385109 -917.388877896533 -0.010834152563 -917.389811266728 -0.000933370195 -917.389915352240 -0.000104085511 -917.389927134756 -0.000011782516 -917.390045154799 -0.000118020043 -917.390044239387 0.000000915412 -917.390045743440 -0.000001504053 -917.390045762559 -0.000000019119 -917.390045851530 -0.000000088971 -917.390045858164 -0.000000006634 -917.390045858267 -0.000000000103 -917.390045858321 -0.000000000055 -917.390045858329 -0.000000000008 -917.390045858 18 9.127678330245e+02 -5.214296445121e+03 1.845258492962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063850. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.73D+02 8.12D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 8.33D+01 1.83D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.90D-01 6.13D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 7.87D-05 7.65D-04. 82 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.73D-08 1.28D-05. 8 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.97D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 8.00D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 561 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.761 -5.439 222.013 -14.227 16.357 145.139 363.316 -11.643 398.461 -55.132 59.835 305.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3369S Mon Jan 8 19:17:06 2018 -18.74616 -18.74345 -14.04918 -14.03752 -10.04079 -10.01538 -9.95708 -9.92355 -9.92051 -9.92000 -9.91250 -9.91156 -9.91155 -9.91110 -9.91065 -9.91034 -9.91025 -9.90924 -9.90878 -9.90623 -9.88982 -0.97776 -0.95272 -0.87125 -0.84490 -0.78428 -0.77779 -0.72107 -0.70847 -0.68090 -0.67928 -0.67559 -0.63946 -0.60416 -0.56379 -0.55513 -0.55035 -0.54102 -0.53276 -0.52852 -0.51344 -0.47228 -0.46737 -0.44311 -0.43327 -0.42059 -0.41709 -0.41599 -0.40127 -0.39786 -0.39040 -0.37855 -0.37673 -0.37342 -0.36913 -0.36275 -0.35548 -0.34703 -0.33077 -0.32920 -0.32286 -0.32246 -0.31582 -0.30944 -0.30564 -0.30265 -0.29857 -0.24579 -0.24343 -0.23472 -0.23346 -0.22894 -0.22151 -0.21808 -0.20218 -0.05740 -0.05017 -0.04414 -0.04358 -0.03713 0.00461 0.02681 0.06902 0.08079 0.08479 0.09044 0.09407 0.09657 0.10791 0.11670 0.12622 0.12805 0.12985 0.13442 0.13631 0.14838 0.15125 0.15199 0.15889 0.16168 0.16416 0.17402 0.17755 0.18397 0.18476 0.19431 0.19616 0.20253 0.20361 0.22179 0.22547 0.22924 0.24416 0.25335 0.25586 0.26314 0.26791 0.27001 0.27401 0.28190 0.28646 0.28780 0.29349 0.29969 0.30922 0.31494 0.32484 0.32683 0.32878 0.33895 0.34158 0.34810 0.35247 0.35673 0.36265 0.36637 0.36819 0.37204 0.37652 0.38277 0.39362 0.39737 0.40152 0.40565 0.40859 0.41765 0.42525 0.42943 0.43794 0.44273 0.44452 0.46471 0.46677 0.47999 0.48318 0.49436 0.50477 0.50686 0.52090 0.52967 0.54528 0.56410 0.57001 0.58230 0.59854 0.60411 0.61916 0.62125 0.62429 0.63752 0.64783 0.65373 0.66879 0.68703 0.69118 0.70520 0.72297 0.73829 0.74239 0.77241 0.77876 0.80332 0.81019 0.82262 0.83087 0.83429 0.87722 0.89570 0.90023 0.90697 0.91140 0.92222 0.93089 0.93664 0.95206 0.95991 0.98435 1.00712 1.00860 1.02507 1.03919 1.05804 1.07713 1.08165 1.08878 1.09614 1.09941 1.11129 1.12787 1.13601 1.15640 1.17889 1.19206 1.25222 1.27174 1.30642 1.31391 1.32442 1.35497 1.41952 1.46491 1.49869 1.58537 1.66986 1.70911 22.28786 22.38031 22.38655 22.41003 22.53744 22.54961 22.55454 22.55988 22.56360 22.63269 22.63630 22.64463 22.67595 22.68530 22.71722 22.77468 22.77552 31.45844 31.49796 41.54108 41.55252 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 38 39 O O N N C C C 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 -0.227494 -0.191784 -0.437847 -0.472698 -0.314866 0.475375 0.370089 -0.390841 -0.369509 -0.409431 -0.417016 0.310899 -0.238855 -0.239821 -0.232670 -0.223907 -0.242491 -0.246694 0.271329 -0.519076 -0.660656 0.275199 0.298706 0.253680 0.254566 0.264519 0.246008 0.226694 0.228488 0.230710 0.224953 0.230619 0.230280 0.299758 0.208430 0.247955 0.213191 0.220376 0.253836 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 21 O O N N C C C C C C C C C C C C C C C C C -0.227494 -0.191784 -0.139140 -0.172941 -0.039667 0.475375 0.370089 -0.137161 -0.114943 -0.144912 -0.171008 0.310899 -0.012162 -0.011333 -0.001960 0.001046 -0.011872 -0.016414 0.271329 -0.062692 0.026746 0.00000 7.93042141e-01 -8.98722682e-01 -2.18471190e+00 2.33760937e+02 -5.43898727e+00 2.22013481e+02 -1.42269347e+01 1.63573527e+01 1.45138744e+02 -3.7572 -0.0005 0.0001 0.0003 4.0152 7.4765 12.6576 25.4665 28.8712 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0134 25.4004 28.7260 30.3909 50.1211 51.3969 63.7358 76.3510 112.9067 134.4540 194.6148 204.2089 217.3492 222.3107 255.6520 280.3869 296.9160 322.3955 362.3377 402.8984 406.5243 433.8159 469.8785 512.8419 530.8555 562.0588 595.5776 610.4913 614.3744 617.2790 630.6623 653.2057 701.3460 706.0484 707.8648 719.6508 751.5639 773.2675 797.9505 837.1700 858.6325 863.1445 865.1039 899.2840 928.9184 936.2772 965.9595 982.6529 984.6349 990.8198 991.7916 998.5949 999.8574 1015.3439 1026.3752 1029.0416 1053.8062 1077.8566 1083.8348 1085.2269 1098.3900 1149.6247 1171.9498 1173.6420 1185.9313 1191.1697 1191.9161 1200.7567 1218.3462 1252.5895 1268.3687 1299.6618 1321.3733 1332.8003 1342.3623 1380.7238 1383.7787 1394.9588 1424.8503 1434.9402 1442.7610 1445.0361 1459.2983 1470.6448 1481.4566 1483.4283 1484.6240 1589.5790 1594.6193 1611.2789 1614.4571 1643.5007 1682.8835 2971.2957 2998.1401 3006.0889 3021.7505 3093.2669 3107.6524 3118.1661 3123.2138 3126.7794 3129.6097 3136.4301 3142.5047 3147.4628 3149.8918 3164.0611 3164.9987 3515.8575 3523.1572 2.8273 4.9745 3.2627 4.2817 4.0258 7.9084 4.4007 4.5007 3.5550 5.0718 1.2299 4.9007 4.7954 4.0574 5.0144 5.0609 4.8971 3.9708 4.6560 2.8320 2.8577 4.0804 3.1346 1.5853 3.2564 3.0265 1.2892 4.0248 5.5556 6.3212 3.8979 4.5493 5.5306 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