Gaussian 09 GINC-KIMIK2131 CBGUSER 000048963 EM64L-G09RevD.01 12-May-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 238.17669999999987 0 1 AuxInfo=1/0/N:10,19,17,18,7,11,6,15,16,8,9,12,5,4,14,13,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,15.3,16.3,18.1/rA:42OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s3;s4;s9;s1s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28235.inp" -scrdir="/scratch/" chk=000048963.chk nprocshared=8 mem=31GB #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 000048963 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R41 R42 R43 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 12 13 13 5 8 9 5 6 10 20 21 22 7 23 24 8 25 26 27 28 11 29 30 31 32 33 12 34 35 36 37 14 15 16 17 38 18 39 19 40 19 41 42 1.4209 1.373 1.2267 1.4706 1.4691 1.4629 1.538 1.5326 1.5276 1.0988 1.0975 1.0986 1.525 1.0963 1.0975 1.5287 1.0961 1.0976 1.0979 1.0931 1.5253 1.0973 1.0976 1.0951 1.095 1.0953 1.5227 1.0991 1.0947 1.0965 1.0955 1.4636 1.3902 1.3902 1.3948 1.0867 1.395 1.0865 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 5 5 8 5 5 5 6 6 10 3 3 3 4 4 21 4 4 4 7 7 23 6 6 6 8 8 25 3 3 3 7 7 27 3 3 3 11 11 29 4 4 4 31 31 32 9 9 9 12 12 34 1 1 1 11 11 36 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 8 9 9 6 10 20 10 20 20 4 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 2 14 14 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 116.3632 111.1974 110.4848 110.4511 110.5915 110.7768 108.4703 110.6703 108.3897 107.8421 111.1915 109.3536 110.6254 108.3813 110.0202 107.1538 110.5083 110.3127 110.038 109.6777 109.2485 106.9838 111.3352 109.5963 109.4588 109.7676 109.6535 106.9265 111.0706 111.0448 112.3355 109.736 104.7874 107.6276 110.315 109.8974 111.2894 108.845 109.2668 107.1444 110.7467 110.7396 111.3523 107.8321 108.0119 108.0245 111.5243 107.8839 114.1425 107.7228 111.585 103.3965 108.8648 109.3374 108.4867 110.0384 111.0614 109.0189 123.708 111.2549 125.037 119.6551 119.6687 120.6762 119.6626 121.1781 119.1591 119.6557 121.9295 118.41 120.0016 120.0085 119.9899 119.999 120.0224 119.9784 120.0049 120.003 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 12 12 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 9 34 34 34 35 35 35 1 1 2 2 13 13 16 16 13 13 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 13 13 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 36 37 2 14 4 21 22 4 21 22 7 27 28 7 27 28 11 29 30 11 29 30 3 21 22 3 21 22 3 21 22 7 23 24 7 23 24 7 23 24 31 32 33 31 32 33 31 32 33 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 12 34 35 12 34 35 12 34 35 1 36 37 1 36 37 1 36 37 15 16 15 16 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 42 179.9958 -59.7618 59.0204 0.0096 -179.9657 -59.3919 -179.0383 63.1728 177.5872 57.9408 -59.8481 59.1828 -63.228 176.1834 -177.777 59.8122 -60.7764 -177.9821 -57.9626 60.5593 58.5638 178.5833 -62.8948 56.026 176.2495 -66.8874 179.1088 -60.6677 56.1954 -62.7121 57.5114 174.3746 -52.5981 -174.0521 68.1375 -175.7427 62.8034 -55.007 66.1889 -55.2651 -173.0755 58.9096 178.4864 -61.2965 -178.0531 -58.4764 61.7408 -59.651 59.9257 -179.8571 52.8679 174.5003 -68.5281 174.6968 -63.6708 53.3008 -68.3373 53.2951 170.2667 -56.0913 67.0747 -177.6192 -177.624 -54.458 60.848 65.1911 -171.6429 -56.3369 60.8935 179.0 -66.7062 -59.7583 58.3482 172.642 -176.4545 -58.348 55.9458 179.3645 59.5563 -61.2519 61.1614 -58.6469 -179.4551 -51.6693 -171.4776 67.7143 -150.0441 29.9434 29.981 -150.0314 179.9945 0.1643 0.007 -179.8231 -179.9879 0.8153 -0.0005 -179.1973 -0.0111 -179.964 179.8226 -0.1304 -0.0021 -179.8231 179.2229 -0.5981 0.0086 179.971 179.9615 -0.076 -0.002 -179.9644 179.8191 -0.1433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 10702 LenP2D= 33627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.65D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00218 0.00400 0.00463 0.00510 0.00579 0.00622 0.00745 0.01018 0.01828 0.01933 0.02154 0.02157 0.02158 0.02167 0.02171 0.02188 0.02193 0.02252 0.02278 0.02365 0.03163 0.03773 0.03877 0.04203 0.04307 0.04492 0.04591 0.04939 0.04999 0.05188 0.05459 0.05489 0.05557 0.05572 0.05646 0.05672 0.05740 0.05976 0.06139 0.07221 0.08055 0.08064 0.08285 0.09150 0.09249 0.09316 0.09498 0.09689 0.11160 0.12054 0.12353 0.13140 0.13662 0.14259 0.15494 0.15985 0.15997 0.16000 0.16001 0.16004 0.16011 0.16023 0.16452 0.16872 0.18817 0.20384 0.21578 0.21991 0.22001 0.22047 0.23524 0.24634 0.24974 0.25225 0.25789 0.26979 0.27575 0.28270 0.29221 0.29739 0.29886 0.30287 0.31068 0.33776 0.33838 0.33862 0.33889 0.33941 0.33952 0.33961 0.33969 0.34002 0.34080 0.34103 0.34133 0.34195 0.34220 0.34236 0.34317 0.34475 0.34671 0.34910 0.35200 0.35248 0.35258 0.35268 0.35339 0.35581 0.37165 0.38048 0.40781 0.42362 0.43129 0.46491 0.46681 0.47144 0.49203 0.51542 0.91637 RFO step: Lambda=-2.28613714D-09. 1 2 0.00109777 0.00000067 0.00000041 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 R41 R42 R43 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.82334 2.63904 2.37581 2.80772 2.80681 2.80581 2.91989 2.92446 2.91501 2.09649 2.09192 2.12567 2.91807 2.09246 2.09978 2.91439 2.09221 2.09219 2.12364 2.08793 2.91836 2.09374 2.11921 2.09062 2.08980 2.09268 2.88904 2.09144 2.08944 2.09007 2.08312 2.82236 2.68178 2.68202 2.66430 2.06944 2.66657 2.06642 2.67519 2.06997 2.67479 2.07025 2.07098 2.02606 1.94233 1.94650 1.97201 1.91075 1.93644 1.87048 1.95280 1.88610 1.90473 1.95474 1.88745 1.94097 1.91360 1.89393 1.87128 1.93358 1.92227 1.90062 1.92824 1.91219 1.86549 1.93520 1.93149 1.91289 1.90692 1.89766 1.87848 1.93731 1.93251 1.90048 1.90639 1.91501 1.87092 1.98446 1.87110 1.94990 1.89496 1.89736 1.86122 1.94666 1.93553 1.93707 1.88057 1.88251 1.87879 1.94847 1.89049 1.94332 1.90763 1.91131 1.86014 1.85687 1.89347 1.90836 1.95690 1.96416 1.88270 2.14368 1.95728 2.18222 2.05868 2.13199 2.09250 2.09555 2.06846 2.11917 2.09167 2.07983 2.11168 2.09458 2.09329 2.09531 2.09752 2.09186 2.09380 2.09454 2.09447 2.09417 3.08701 -1.08757 0.96154 -0.01454 3.12305 -1.03261 3.14009 1.08988 3.03097 0.92048 -1.12973 1.01642 -1.10404 3.12635 -3.06112 1.10160 -0.95120 -2.87795 -0.78344 1.24969 1.20182 -2.98686 -0.95373 0.98466 3.07994 -1.16464 -3.13478 -1.03950 0.99911 -1.05690 1.03838 3.07699 -0.93775 -3.07636 1.16644 -3.09187 1.05270 -0.98769 1.09394 -1.04468 -3.08506 1.03034 3.12643 -1.06926 -3.11328 -1.01719 1.07031 -1.02683 1.06926 -3.12643 0.94564 3.06465 -1.14946 3.08078 -1.08339 0.98568 -1.15166 0.96735 3.03643 -0.97696 1.15875 -3.07829 -3.11035 -0.97465 1.07150 1.12720 -3.02029 -0.97413 0.95246 3.05364 -1.18969 -1.12850 0.97268 3.01254 3.13635 -1.04565 0.99420 3.02257 0.95524 -1.17104 0.93145 -1.13588 3.02104 -1.10029 3.11557 0.98929 3.11858 -0.02963 -0.02712 3.10786 3.13559 -0.00502 0.00046 -3.14014 -3.13403 0.00515 0.00082 3.14000 -0.00140 3.14100 3.13917 -0.00162 -0.00115 3.13943 -3.14029 0.00029 0.00107 -3.13988 -3.14133 0.00091 0.00021 3.14116 -3.14037 0.00058 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00010 -0.00011 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00007 0.00005 0.00005 0.00012 0.00010 0.00011 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00009 0.00008 0.00007 0.00011 0.00010 0.00009 0.00009 0.00008 0.00007 0.00010 0.00012 0.00017 0.00012 0.00014 0.00018 0.00013 0.00015 0.00019 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00008 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00003 -0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00098 0.00101 0.00101 0.00006 0.00006 0.00002 0.00004 0.00003 0.00012 0.00014 0.00013 0.00000 0.00000 0.00002 -0.00008 -0.00008 -0.00006 0.00025 0.00027 0.00027 0.00033 0.00034 0.00034 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 -0.00010 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 -0.00003 0.00028 0.00030 0.00029 0.00027 0.00029 0.00028 0.00025 0.00027 0.00027 0.00052 0.00047 0.00055 0.00050 0.00045 0.00053 0.00050 0.00044 0.00053 0.00016 0.00019 0.00016 0.00019 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 2.82326 2.63906 2.37581 2.80771 2.80681 2.80584 2.91990 2.92446 2.91501 2.09649 2.09192 2.12567 2.91807 2.09246 2.09978 2.91439 2.09221 2.09219 2.12364 2.08793 2.91836 2.09373 2.11920 2.09062 2.08980 2.09268 2.88905 2.09144 2.08944 2.09007 2.08313 2.82234 2.68178 2.68202 2.66429 2.06944 2.66656 2.06642 2.67519 2.06997 2.67479 2.07025 2.07098 2.02612 1.94232 1.94648 1.97195 1.91076 1.93644 1.87049 1.95279 1.88608 1.90473 1.95475 1.88744 1.94097 1.91359 1.89393 1.87129 1.93357 1.92226 1.90062 1.92826 1.91219 1.86549 1.93519 1.93150 1.91289 1.90693 1.89767 1.87847 1.93733 1.93249 1.90047 1.90639 1.91502 1.87092 1.98445 1.87110 1.94988 1.89497 1.89736 1.86122 1.94665 1.93554 1.93707 1.88057 1.88251 1.87880 1.94847 1.89050 1.94330 1.90764 1.91130 1.86014 1.85691 1.89351 1.90839 1.95689 1.96410 1.88268 2.14368 1.95728 2.18222 2.05869 2.13198 2.09251 2.09555 2.06845 2.11919 2.09167 2.07982 2.11169 2.09458 2.09330 2.09531 2.09752 2.09187 2.09380 2.09455 2.09447 2.09417 3.08800 -1.08657 0.96255 -0.01448 3.12311 -1.03258 3.14013 1.08991 3.03109 0.92062 -1.12960 1.01642 -1.10404 3.12636 -3.06120 1.10152 -0.95126 -2.87769 -0.78318 1.24996 1.20215 -2.98652 -0.95338 0.98465 3.07992 -1.16466 -3.13479 -1.03952 0.99909 -1.05690 1.03838 3.07699 -0.93774 -3.07637 1.16644 -3.09187 1.05269 -0.98769 1.09395 -1.04468 -3.08506 1.03024 3.12633 -1.06935 -3.11337 -1.01728 1.07022 -1.02694 1.06915 -3.12653 0.94564 3.06466 -1.14946 3.08078 -1.08339 0.98568 -1.15165 0.96737 3.03643 -0.97698 1.15871 -3.07832 -3.11038 -0.97469 1.07146 1.12717 -3.02032 -0.97417 0.95273 3.05393 -1.18940 -1.12823 0.97297 3.01282 3.13660 -1.04538 0.99447 3.02309 0.95570 -1.17048 0.93195 -1.13543 3.02157 -1.09979 3.11601 0.98982 3.11875 -0.02943 -0.02696 3.10805 3.13561 -0.00499 0.00045 -3.14015 -3.13406 0.00514 0.00082 3.14002 -0.00139 3.14101 3.13918 -0.00161 -0.00115 3.13944 -3.14030 0.00028 0.00106 -3.13989 -3.14134 0.00090 0.00021 3.14116 -3.14037 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.005475 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.182109e-09 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 R41 R42 R43 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 12 13 13 5 8 9 5 6 10 20 21 22 7 23 24 8 25 26 27 28 11 29 30 31 32 33 12 34 35 36 37 14 15 16 17 38 18 39 19 40 19 41 42 1.494 1.3965 1.2572 1.4858 1.4853 1.4848 1.5451 1.5476 1.5426 1.1094 1.107 1.1249 1.5442 1.1073 1.1112 1.5422 1.1071 1.1071 1.1238 1.1049 1.5443 1.108 1.1214 1.1063 1.1059 1.1074 1.5288 1.1067 1.1057 1.106 1.1023 1.4935 1.4191 1.4193 1.4099 1.0951 1.4111 1.0935 1.4157 1.0954 1.4154 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 5 5 8 5 5 5 6 6 10 3 3 3 4 4 21 4 4 4 7 7 23 6 6 6 8 8 25 3 3 3 7 7 27 3 3 3 11 11 29 4 4 4 31 31 32 9 9 9 12 12 34 1 1 1 11 11 36 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 8 9 9 6 10 20 10 20 20 4 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 2 14 14 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 116.0849 111.2876 111.526 112.9878 109.478 110.9499 107.1707 111.887 108.0655 109.133 111.9985 108.1427 111.2095 109.6412 108.514 107.2166 110.7861 110.1378 108.8978 110.4798 109.5602 106.8848 110.8785 110.6664 109.6006 109.2587 108.7281 107.6292 111.0 110.7249 108.8894 109.2279 109.7222 107.1959 113.7009 107.2061 111.7209 108.5733 108.7104 106.6398 111.5352 110.898 110.9861 107.7486 107.8598 107.647 111.6389 108.3172 111.344 109.299 109.5098 106.5781 106.3907 108.4881 109.3408 112.1223 112.538 107.8709 122.8239 112.1438 125.0318 117.9534 122.1538 119.8917 120.0663 118.5142 121.4194 119.8437 119.1656 120.9905 120.0105 119.9369 120.0527 120.1793 119.8547 119.966 120.0085 120.0044 119.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 12 12 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 9 34 34 34 35 35 35 1 1 2 2 13 13 16 16 13 13 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 12 13 13 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 36 37 2 14 4 21 22 4 21 22 7 27 28 7 27 28 11 29 30 11 29 30 3 21 22 3 21 22 3 21 22 7 23 24 7 23 24 7 23 24 31 32 33 31 32 33 31 32 33 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 12 34 35 12 34 35 12 34 35 1 36 37 1 36 37 1 36 37 15 16 15 16 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 176.8729 -62.3134 55.0922 -0.8331 178.9376 -59.1641 179.9141 62.4456 173.6616 52.7397 -64.7288 58.2366 -63.257 179.1265 -175.3895 63.1169 -54.4996 -164.8941 -44.8879 71.6022 68.8591 -171.1346 -54.6445 56.4166 176.4673 -66.7289 -179.6099 -59.5591 57.2446 -60.5557 59.4951 176.2988 -53.7289 -176.2627 66.8319 -177.1512 60.315 -56.5904 62.6782 -59.8556 -176.761 59.0342 179.1314 -61.2639 -178.378 -58.2807 61.324 -58.8331 61.2641 -179.1312 54.181 175.5917 -65.8591 176.5156 -62.0737 56.4755 -65.9854 55.4253 173.9745 -55.9755 66.3913 -176.3729 -178.2101 -55.8433 61.3925 64.5836 -173.0496 -55.8138 54.5717 174.9605 -68.1644 -64.6582 55.7305 172.6057 179.6997 -59.9115 56.9636 173.1802 54.7311 -67.0955 53.3682 -65.0809 173.0926 -63.042 178.5088 56.6823 178.6816 -1.6976 -1.5537 178.0671 179.6559 -0.2874 0.0263 -179.917 -179.5668 0.2951 0.0468 179.9087 -0.0801 179.9658 179.8615 -0.0926 -0.0659 179.8762 -179.9253 0.0169 0.0611 -179.9018 -179.9848 0.0522 0.0122 179.9751 -179.9299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13228 0.85936 0.94443 0.88058 1.03624 1.23016 1.19755 0.18211 0.41705 0.37136 1.13247 0.85920 0.97304 0.84913 1.27809 1.04475 1.07625 0.40985 0.28168 0.32259 1.15938 0.83083 0.83147 0.76349 0.97653 0.99043 1.05896 0.12236 0.10577 0.21169 1.17429 0.81413 0.72507 0.52920 0.87589 0.88081 0.87698 -0.00819 0.07765 0.08487 1.17430 0.81412 0.73268 0.62855 0.81055 0.93063 0.90870 0.06683 0.21182 0.12873 1.17426 0.81421 0.72488 0.60405 0.88166 0.87646 0.91939 0.11083 0.10541 0.22888 1.17424 0.81418 0.72324 0.61715 0.87946 0.92111 0.88139 0.10399 0.19046 0.13119 1.17426 0.81419 0.73126 0.60978 0.94737 0.80806 0.90513 0.18210 0.07581 0.12438 1.17429 0.81415 0.73351 0.60797 0.87334 0.94288 0.83904 0.07860 0.21165 0.10587 1.17422 0.81428 0.72505 0.69985 0.88160 0.91939 0.92314 0.15024 0.22472 0.23789 1.17422 0.81415 0.72282 0.63659 0.87576 0.91540 0.90112 0.09733 0.19421 0.16411 1.17431 0.81418 0.74869 0.58678 0.71397 0.93784 0.97327 -0.01472 0.14491 0.16087 1.17450 0.81383 0.80537 0.19501 0.90224 0.81174 0.78412 0.08966 0.14390 0.11976 1.17426 0.81384 0.75856 0.41384 0.90970 0.92529 0.81746 -0.07822 -0.17811 0.18413 1.17436 0.81399 0.75509 0.53936 0.92443 0.94457 0.76167 0.04324 0.20508 0.21294 1.17436 0.81397 0.75550 0.54145 0.95008 0.92130 0.75896 0.12565 0.09902 0.20940 1.17438 0.81412 0.75646 0.50499 0.93853 0.91640 0.77216 0.08845 0.03304 0.22848 1.17438 0.81411 0.75616 0.50350 0.92217 0.93269 0.77209 -0.04715 0.16604 0.23531 1.17440 0.81412 0.75933 0.50608 0.94520 0.91232 0.76162 0.13097 0.01422 0.21283 0.51955 0.25328 0.52081 0.26394 0.51957 0.30578 0.52009 0.26367 0.51806 0.28900 0.51875 0.28669 0.51649 0.26826 0.52029 0.29404 0.52405 0.25538 0.51985 0.26081 0.52128 0.27777 0.51575 0.27014 0.51516 0.26461 0.51510 0.27492 0.51615 0.25928 0.51847 0.24650 0.51791 0.26837 0.51542 0.22803 0.51600 0.21668 0.51666 0.22080 0.51990 0.24284 0.52024 0.24461 0.52016 0.24322 -0.5516 -2.0029 1.7979 2.7474 -96.3560 -111.9589 -117.3833 -2.2448 -0.6825 2.6892 12.2101 -3.3928 -8.8172 -2.2448 -0.6825 2.6892 184.9342 -3.3495 -1.3264 36.2069 -6.1389 -10.2396 -0.6579 1.4839 8.7344 -6.4863 -10399.2569 -814.9278 -718.1369 6.4017 -84.6080 -23.4752 2.0447 6.9780 3.7575 -1906.0834 -2059.0626 -268.7990 -52.4776 1.9866 7.4754 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 0 0 0 238.17669999999987 AuxInfo=1/0/N:10,19,17,18,7,11,6,15,16,8,9,12,5,4,14,13,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,15.3,16.3,18.1/rA:42OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s3;s4;s9;s1s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331161 0.000000 4.402624 5.311899 0.000000 6.603975 6.872774 2.512945 0.000000 5.723945 6.404466 1.485782 1.545140 0.000000 6.947460 7.344287 2.941990 1.547556 2.525281 0.000000 5.852780 6.384245 2.495276 2.544707 2.921304 1.544179 0.000000 4.877210 5.898132 1.485302 2.952115 2.452763 2.541736 1.542230 0.000000 3.814564 5.223669 1.484771 3.834364 2.455808 4.353427 3.836364 2.476527 0.000000 7.986746 8.176899 3.870627 1.542558 2.543888 2.560116 3.923363 4.371325 4.996918 0.000000 2.420443 4.240562 2.536312 5.021606 3.835365 5.363783 4.463983 3.112390 1.544329 6.331977 0.000000 1.494047 2.749849 2.990725 5.152753 4.251284 5.617083 4.686424 3.701911 2.542339 6.506486 1.528815 0.000000 1.396520 1.257224 5.342716 7.265243 6.588431 7.643219 6.556481 5.829895 4.980024 8.632327 3.721190 2.453018 0.000000 2.398595 2.442734 6.698007 8.715102 7.997864 9.012602 7.834129 7.065892 6.209488 10.102608 4.805311 3.777816 1.493527 0.000000 3.700912 2.889306 7.813291 9.635011 9.058267 9.946567 8.787552 8.185168 7.455473 10.997043 6.119387 4.945421 2.496323 1.419135 0.000000 2.777014 3.714865 7.114010 9.350260 8.475592 9.570573 8.331128 7.381878 6.410361 10.756478 4.896846 4.270026 2.549732 1.419266 2.456784 0.000000 4.849332 4.298295 9.099240 10.997861 10.382414 11.259482 10.045011 9.404901 8.659392 12.376493 7.250209 6.203730 3.799041 2.450826 1.409885 2.832816 0.000000 4.188049 4.890140 8.508111 10.750518 9.879759 10.930354 9.650011 8.716980 7.779917 12.164408 6.255082 5.681092 3.833667 2.449227 2.828723 1.411086 2.451901 0.000000 5.045094 5.125775 9.407776 11.505460 10.752686 11.708936 10.435499 9.643016 8.802889 12.913421 7.309668 6.512962 4.321740 2.828925 2.447117 2.450052 1.415651 1.415440 0.000000 6.242410 6.162958 2.736197 1.109417 2.151836 2.165770 2.783962 3.314234 4.070579 2.175342 5.034644 4.830686 6.712082 8.185067 8.986830 8.961466 10.373905 10.352689 10.994326 0.000000 5.731811 6.284273 2.111229 2.182377 1.106995 3.488959 3.922366 3.398422 2.626203 2.781228 3.986724 4.252038 6.530427 7.956565 8.979980 8.483931 10.316490 9.889001 10.726219 2.475381 0.000000 6.418101 7.354416 2.163824 2.180953 1.124858 2.808044 3.347077 2.754414 2.777105 2.751675 4.270921 4.998570 7.414613 8.765975 9.904838 9.104232 11.188827 10.488755 11.453986 3.080579 1.796628 0.000000 7.710150 7.852615 3.940867 2.191096 3.492586 1.107281 2.192494 3.506097 5.393043 2.815092 6.326121 6.419556 8.270074 9.638542 10.468126 10.288321 11.788194 11.630155 12.323095 2.501514 4.340016 3.823234 0.000000 7.563523 8.207396 3.370512 2.177950 2.809170 1.111154 2.183587 2.832827 4.597230 2.767585 5.728799 6.238380 8.392840 9.727523 10.744915 10.163079 12.029125 11.514386 12.382284 3.082331 3.821475 2.628770 1.781979 0.000000 6.453852 7.069196 3.444490 3.510830 3.916299 2.194770 1.107148 2.174999 4.642697 4.743241 5.129064 5.440364 7.160943 8.330659 9.275057 8.743919 10.464705 9.998996 10.795105 3.809341 4.963342 4.151755 2.556526 2.502059 0.000000 5.464763 5.638827 2.771102 2.832303 3.343873 2.181117 1.107139 2.168106 4.119034 4.265345 4.511602 4.366014 5.958564 7.252974 8.082412 7.901809 9.364175 9.209983 9.873234 2.616610 4.161960 4.042411 2.504507 3.096640 1.787175 0.000000 5.623019 6.886534 2.156471 3.383570 2.753137 2.836536 2.186981 1.123780 2.781977 4.573492 3.585100 4.504139 6.703366 7.868379 9.061031 8.028373 10.229763 9.330088 10.352095 4.025653 3.747882 2.576415 3.850330 2.670133 2.481928 3.094675 0.000000 4.189191 5.370736 2.118838 3.947749 3.402856 3.498118 2.179290 1.104887 2.678025 5.420466 2.717090 3.265468 5.153497 6.270065 7.408242 6.507960 8.563552 7.800178 8.737881 4.120662 4.216218 3.758060 4.344032 3.842654 2.516500 2.472062 1.793828 0.000000 4.102267 5.296213 2.098899 3.991863 2.552718 4.853597 4.593004 3.402059 1.107961 4.937352 2.168532 2.810935 5.157735 6.419624 7.610813 6.695174 8.836601 8.063152 9.036859 4.150010 2.234903 2.936855 5.854415 5.131545 5.508233 4.789375 3.720658 3.714844 0.000000 4.596437 6.238143 2.166704 4.279482 2.839832 4.630210 4.192305 2.730592 1.121436 5.300061 2.180295 3.500949 5.867553 6.981889 8.293567 6.994410 9.424961 8.307426 9.432962 4.755405 3.136014 2.700433 5.726797 4.606015 4.842040 4.715797 2.563164 2.985000 1.787957 0.000000 8.038182 8.129619 4.188113 2.203693 2.805130 3.529005 4.742317 4.995320 5.120108 1.106311 6.465968 6.552008 8.634984 10.117082 10.979972 10.809625 12.368809 12.218750 12.938907 2.527408 2.585666 3.105870 3.823849 3.796579 5.660591 4.963692 5.257717 5.999447 4.818203 5.495832 0.000000 8.696209 8.679173 4.697521 2.195321 3.511187 2.808785 4.254670 5.022060 5.942691 1.105875 7.192979 7.244775 9.233820 10.708217 11.516939 11.441481 12.906255 12.839927 13.518403 2.533323 3.793158 3.774641 2.610527 3.101918 4.955114 4.481743 5.281787 6.035334 5.935897 6.292542 1.786839 0.000000 8.507264 8.944043 4.195659 2.197588 2.815118 2.834919 4.242320 4.552720 5.186896 1.107401 6.621714 7.029561 9.283805 10.725538 11.706036 11.265002 13.061753 12.669566 13.506129 3.104453 3.162210 2.556508 3.199720 2.585515 4.925716 4.821543 4.478632 5.651938 5.178205 5.254581 1.789337 1.786562 0.000000 2.592991 4.644584 3.463097 5.914952 4.596551 6.348344 5.520405 4.105769 2.164288 7.119818 1.106742 2.163460 3.941949 4.811443 6.179236 4.674811 7.197788 5.958973 7.105890 5.968949 4.587820 4.904850 7.345422 6.630458 6.163656 5.613110 4.407134 3.725212 2.450414 2.486798 7.154546 8.045508 7.343688 0.000000 2.677147 4.617298 2.887424 5.356291 4.300153 5.380876 4.261027 2.901458 2.202378 6.749248 1.105685 2.165384 3.977601 4.897397 6.230351 4.839747 7.278086 6.132764 7.238295 5.435033 4.690871 4.631296 6.319386 5.682132 4.708329 4.374315 3.281242 2.192368 3.097952 2.513175 7.044366 7.549932 6.976205 1.773617 0.000000 2.122133 2.750436 3.262414 5.151530 4.230941 5.899156 5.212088 4.307387 2.781394 6.351761 2.198653 1.106016 2.738011 4.104707 5.141486 4.732056 6.437397 6.115855 6.851909 4.744339 3.949071 5.048364 6.679683 6.555402 6.095696 4.859626 5.104314 4.100622 2.600388 3.813049 6.212936 7.112418 6.939659 2.565188 3.102939 0.000000 2.130313 2.653518 2.759359 4.635852 4.035587 4.958789 3.946030 3.260276 2.883426 6.071591 2.200989 1.102342 2.697881 4.097167 5.103091 4.777269 6.419002 6.163969 6.870724 4.195588 4.200119 4.896527 5.646514 5.702093 4.687881 3.448461 4.237981 2.822217 3.301208 3.884414 6.226961 6.684256 6.680604 3.099729 2.518394 1.785136 0.000000 4.036903 2.544112 7.778914 9.370364 8.933824 9.734243 8.655014 8.207874 7.585414 10.684959 6.383332 5.044086 2.666025 2.167250 1.095103 3.438954 2.190152 3.923551 3.449201 8.623348 8.819769 9.860340 10.169054 10.608573 9.190531 7.853256 9.164568 7.515331 7.683688 8.515818 10.636590 11.129194 11.471140 6.570729 6.575966 5.117919 5.042538 0.000000 2.412268 4.019701 6.502355 8.859753 7.874363 9.057542 7.830827 6.744899 5.669571 10.256605 4.137879 3.818096 2.764411 2.173185 3.442036 1.093505 3.926216 2.185387 3.447140 8.588968 7.919558 8.403092 9.852039 9.556600 8.232839 7.533908 7.284058 5.876963 6.008711 6.137085 10.336808 11.003330 10.676790 3.807040 4.026819 4.379643 4.457394 4.330679 0.000000 5.825567 4.959537 9.978042 11.757669 11.225961 12.029283 10.835154 10.290821 9.612849 13.114842 8.242079 7.115589 4.670139 3.443372 2.174640 3.928199 1.095383 3.444667 2.181073 11.068188 11.138966 12.077676 12.493664 12.846669 11.252107 10.088185 11.158246 9.467223 9.760364 10.420015 13.087918 13.590237 13.850662 8.228104 8.288927 7.288454 7.254414 2.527450 5.021595 0.000000 4.831848 5.852729 9.006853 11.346064 10.391499 11.479765 10.180089 9.155097 8.171919 12.759382 6.641396 6.295085 4.721017 3.442044 3.924247 2.174955 3.444246 1.095528 2.180072 11.034297 10.429733 10.907768 12.229733 11.982406 10.475732 9.834798 9.660271 8.215606 8.490941 8.570038 12.836716 13.479765 13.190025 6.229141 6.440344 6.780459 6.852178 5.019067 2.519515 4.349383 0.000000 6.114243 6.200258 10.474392 12.591085 11.829189 12.769026 11.472397 10.675720 9.842250 14.004269 8.335594 7.590908 5.417584 3.924838 3.439660 3.441977 2.180993 2.180617 1.095913 12.085169 11.806554 12.511858 13.379273 13.429912 11.794079 10.916572 11.357707 9.746828 10.081230 10.433707 14.032774 14.609069 14.588257 8.085870 8.227799 7.931420 7.955707 4.357856 4.353667 2.512244 2.510384 0.000000 1.0642813 0.1114484 0.1085665 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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 10535 LenP2D= 32994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.05D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.180699488541 -827.320038518063 -0.139339029522 -827.436673298053 -0.116634779990 -826.519062399769 0.917610898284 -827.492749842386 -0.973687442617 -827.580777584819 -0.088027742433 -827.585046805286 -0.004269220467 -827.585651286021 -0.000604480735 -827.585748597832 -0.000097311811 -827.585756827599 -0.000008229767 -827.585623428341 0.000133399258 -827.585623708906 -0.000000280565 -827.585623777024 -0.000000068118 -827.585624069585 -0.000000292562 -827.585624119518 -0.000000049933 -827.585624120282 -0.000000000764 -827.585624120417 -0.000000000135 -827.585624120423 -0.000000000006 -827.585624120 18 8.246014581983e+02 -4.694368194098e+03 1.658774639275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 4160749568 MDV= 3769497982 LenX= 3769497982 LenY= 3769441845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17010889e-01 -7.87989273e-01 7.07358805e-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 38 39 40 41 42 8 8 7 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 1 1 1 1 1 0.020351240 -0.018346250 0.012933124 -0.014934134 0.034424368 -0.024438307 0.001421207 0.003495275 -0.001990053 -0.007217565 -0.001469837 0.002158464 0.002189529 0.004620037 -0.015520308 0.002688397 0.000856325 -0.002420337 -0.003540306 -0.001955290 -0.001764970 -0.000825250 -0.002213601 -0.019373576 0.011378468 -0.001410738 -0.005916755 -0.000151420 0.003112216 0.000250512 0.013700759 0.007027839 0.015344831 -0.029771037 0.001795623 -0.001549409 0.011917504 -0.015279984 0.009750794 -0.010485214 0.001020785 0.002907829 0.010035472 0.013624732 -0.006645709 0.001192400 -0.019950546 0.006082171 0.007833007 0.007594586 -0.002793833 0.000742764 -0.010398629 0.002168970 0.012309745 -0.005310914 0.000864674 0.006094034 0.002896417 -0.002733404 0.002247814 0.005900615 0.002751408 -0.009666000 -0.007899324 0.009549582 -0.004403973 0.000091029 -0.005972809 -0.005487979 -0.003238187 0.005671047 0.001803197 -0.007675321 -0.000651568 0.004412864 0.003815248 -0.002874909 -0.006621168 -0.008892552 0.010770971 0.008009486 0.002472879 0.005201924 -0.001753137 0.006647568 -0.000095354 -0.006181177 -0.007188773 0.011805863 -0.001984110 0.007338683 0.002065572 -0.003891001 -0.000566965 -0.005721232 -0.004060925 -0.004048727 0.004839579 0.002914630 0.002598136 0.006302480 -0.002607248 -0.005155716 -0.004987827 -0.002389668 0.007273874 -0.001428770 -0.005883774 0.003263583 -0.004762452 -0.004740416 0.004606099 -0.001724117 -0.006448101 0.001347581 0.001461285 0.004761158 0.003829258 -0.001295837 0.000760330 -0.006157806 0.001495451 0.006279600 -0.002493594 0.000285005 0.034424368 0.008366183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.604455756814 -827.604533073484 -0.000077316670 -827.605086058587 -0.000552985102 -827.605088180301 -0.000002121714 -827.605087243981 0.000000936319 -827.605088629706 -0.000001385725 -827.605088747855 -0.000000118149 -827.605088750177 -0.000000002322 -827.605088750679 -0.000000000502 -827.605088750674 0.000000000005 -827.605088750673 0.000000000001 -827.605088751 11 8.233376842889e+02 -4.638718684894e+03 1.631814478904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 4160749568 MDV= 3769497982 LenX= 3769497982 LenY= 3769441845 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797578 -18.750776 -13.985722 -10.021045 -9.944336 -9.925110 -9.922217 -9.917445 -9.914519 -9.914098 -9.913974 -9.913775 -9.913106 -9.912046 -9.899189 -9.895463 -9.888293 -9.886720 -9.880243 -0.997925 -0.920192 -0.839548 -0.785129 -0.733535 -0.710349 -0.691750 -0.685755 -0.681765 -0.629268 -0.612212 -0.580627 -0.560025 -0.550669 -0.543223 -0.511041 -0.505715 -0.487379 -0.475389 -0.443993 -0.435313 -0.425089 -0.410147 -0.408820 -0.403677 -0.394291 -0.392277 -0.383951 -0.381026 -0.379391 -0.373117 -0.362980 -0.345916 -0.341084 -0.336363 -0.329797 -0.325227 -0.322455 -0.314120 -0.309470 -0.307277 -0.297479 -0.291672 -0.290730 -0.274496 -0.265873 -0.262853 -0.249453 -0.233637 -0.233153 -0.220746 -0.163188 -0.081665 -0.043623 0.006921 0.055806 0.079631 0.087405 0.090886 0.097020 0.103069 0.106136 0.111808 0.115130 0.123920 0.124801 0.128135 0.132924 0.139179 0.141836 0.143354 0.148694 0.156399 0.160140 0.162882 0.168817 0.174990 0.176183 0.184343 0.187470 0.190707 0.193244 0.195302 0.205602 0.207795 0.209225 0.213891 0.220904 0.225646 0.240618 0.241706 0.246589 0.250534 0.255498 0.260282 0.266348 0.271218 0.278869 0.282225 0.283537 0.288255 0.300348 0.309299 0.319395 0.326012 0.329649 0.333301 0.337431 0.344899 0.350134 0.356037 0.362898 0.366186 0.369617 0.374448 0.377959 0.385881 0.388765 0.392174 0.398001 0.404498 0.409931 0.411355 0.425150 0.431708 0.448541 0.457657 0.465130 0.472063 0.477324 0.479583 0.487812 0.494404 0.502438 0.520010 0.530929 0.533383 0.537150 0.556664 0.590909 0.597829 0.608246 0.614616 0.623583 0.659811 0.693972 0.707935 0.727269 0.731362 0.772006 0.798008 0.830940 0.840901 0.848912 0.862127 0.875731 0.888079 0.902683 0.904220 0.914410 0.928401 0.943777 0.953693 0.968183 0.971199 0.996826 1.000390 1.018323 1.030622 1.042436 1.050893 1.061259 1.065153 1.076146 1.090194 1.098585 1.110226 1.122605 1.137984 1.158453 1.167186 1.179046 1.194053 1.207083 1.216107 1.232168 1.244073 1.255811 1.272825 1.295547 1.323367 1.421307 1.425535 1.479339 1.481778 1.577661 1.680982 1.771804 22.277860 22.473712 22.481798 22.519822 22.548381 22.575699 22.583289 22.590938 22.627950 22.645031 22.656411 22.664573 22.674901 22.684297 22.689688 22.768396 31.556518 41.524237 41.564390 29.115587 29.117150 22.049071 15.956289 15.958918 15.953718 15.958454 15.956256 15.954558 15.955837 15.958281 15.955755 15.954823 15.957860 15.956615 15.958691 15.957604 15.957851 15.956973 2.482064 2.806270 1.686452 1.509360 1.380326 1.565038 1.570485 1.446727 1.619187 1.629305 1.415278 1.593822 1.511941 1.468856 1.400082 1.472007 1.536930 1.141320 1.321725 1.031045 1.471586 1.154423 1.268235 1.483726 1.214191 1.216889 1.164634 1.664175 1.278271 1.380284 1.246822 1.229613 1.223467 1.134089 1.267934 1.313975 1.218285 1.218254 1.518353 1.378166 1.361230 1.289911 1.599524 1.450180 1.140046 1.440924 1.357420 2.179740 1.295710 1.219471 2.450722 1.660079 1.776960 1.390793 1.921873 2.019982 1.251800 1.064449 1.158599 1.228513 1.261492 1.768109 1.317382 1.201527 1.236795 1.075566 1.159567 1.119299 1.241320 1.219949 1.318912 1.227197 1.369975 1.241337 1.349417 1.333308 1.556987 1.360627 1.565790 1.151033 1.274232 1.233702 1.572315 1.225415 1.340201 1.234820 1.283252 1.273684 1.310269 1.761506 1.632504 1.506019 1.381470 1.369710 1.486174 1.405003 1.420892 1.533343 1.335850 1.261189 1.779524 1.611931 1.650120 1.412831 1.367268 1.464393 1.486337 1.611660 1.639052 1.856798 1.769972 1.562251 1.416750 1.805924 1.743330 1.580449 1.630130 1.614830 1.787584 2.000805 1.728501 2.083178 2.054458 2.225972 2.306742 2.361740 2.309089 2.216363 1.878225 1.863359 2.026082 2.196358 1.761989 2.416164 2.031004 2.158717 2.514629 2.058856 2.010929 2.184978 2.080236 2.140871 2.188936 3.030393 1.925070 2.134643 2.949503 2.250049 2.505474 2.399492 2.294986 2.627741 2.674392 2.815164 2.727366 2.801936 2.804375 2.847510 2.926742 2.895677 2.839330 2.910896 2.955415 2.974436 2.945763 2.829722 3.026531 2.984186 3.012774 3.048361 2.780283 2.805631 2.659715 2.647136 2.660083 2.771655 2.645881 2.612591 2.634630 2.639882 2.721037 2.612316 2.776757 2.774271 2.765874 2.633447 2.739568 2.867687 2.749624 2.775201 2.840291 2.906322 2.821833 2.976720 2.929679 4.031084 5.030374 5.366256 57.409936 57.408955 57.408125 57.409098 57.405801 57.406293 57.401989 57.404773 57.399972 57.398775 57.387941 57.383585 57.395981 57.372964 57.385057 57.380882 80.072893 105.849222 105.840208 8.233376842889D+02 PT4926.600S 2017-05-12T17:22:48.000+02:00 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 40 41 42 O O N 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 H H H H H -0.251133 -0.227061 -0.050913 -0.030698 -0.406926 -0.440039 -0.436408 -0.372345 -0.381310 -0.750386 -0.495705 -0.240108 0.159866 0.259261 -0.374714 -0.349683 -0.227011 -0.229288 -0.231091 0.227174 0.215251 0.174657 0.216238 0.192933 0.194556 0.215254 0.185669 0.220571 0.219343 0.200948 0.214112 0.220228 0.209989 0.224573 0.235034 0.213718 0.256557 0.267318 0.262538 0.237258 0.235147 0.236626 0.00000 -9.92511 -9.92222 -9.91745 -9.91452 -9.91410 -9.91397 -9.91378 -9.91311 -9.91205 -9.89919 -9.89546 -9.88829 -9.88672 -9.88024 -0.99792 -0.92019 -0.83955 -0.78513 -0.73353 -0.71035 -0.69175 -0.68576 -0.68176 -0.62927 -0.61221 -0.58063 -0.56002 -0.55067 -0.54322 -0.51104 -0.50572 -0.48738 -0.47539 -0.44399 -0.43531 -0.42509 -0.41015 -0.40882 -0.40368 -0.39429 -0.39228 -0.38395 -0.38103 -0.37939 -0.37312 -0.36298 -0.34592 -0.34108 -0.33636 -0.32980 -0.32523 -0.32245 -0.31412 -0.30947 -0.30728 -0.29748 -0.29167 -0.29073 -0.27450 -0.26587 -0.26285 -0.24945 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0.81400 0.75528 0.56369 0.93410 0.80776 0.86099 0.07683 0.17532 0.17724 1.17441 0.81416 0.75575 0.52192 0.92309 0.81919 0.86386 0.05243 0.15644 0.14012 1.17441 0.81415 0.75556 0.51889 0.91158 0.82685 0.86714 -0.02077 0.20888 0.16195 1.17445 0.81416 0.75950 0.52460 0.93736 0.80811 0.84739 0.14505 0.14240 0.07099 0.51480 0.26758 0.51734 0.27330 0.50938 0.32808 0.51526 0.27225 0.51229 0.30247 0.51355 0.29418 0.51208 0.27819 0.51026 0.31636 0.51926 0.26728 0.51567 0.27783 0.51176 0.29490 0.51085 0.27628 0.51064 0.27171 0.51010 0.28316 0.51108 0.26848 0.51407 0.26452 0.51299 0.26763 0.51097 0.23313 0.51042 0.21943 0.51216 0.21892 0.51542 0.25224 0.51555 0.25462 0.51553 0.25321 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 40 41 42 O O N 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 H H H H H -0.291184 -0.256761 -0.083176 -0.021135 -0.388928 -0.424779 -0.411250 -0.363013 -0.351840 -0.741855 -0.454822 -0.237559 0.195393 0.213671 -0.341999 -0.339616 -0.221368 -0.218628 -0.223993 0.217621 0.209355 0.162537 0.212492 0.185237 0.192271 0.209731 0.173387 0.213461 0.206507 0.193337 0.212873 0.217648 0.206742 0.220444 0.221415 0.219387 0.255898 0.270150 0.268925 0.232337 0.229829 0.231259 0.00000 -2.24645806e-01 -6.71760244e-01 7.32175121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5710 -1.7074 1.8610 2.5893 -93.9466 -116.1759 -113.2106 -2.2750 -0.2638 -0.0412 13.8311 -8.3982 -5.4329 -2.2750 -0.2638 -0.0412 186.0931 7.9991 -3.5875 11.4846 -11.3221 -14.0994 21.5551 1.2806 5.5633 -17.8969 -10957.1917 -726.8698 -856.8581 -99.3923 -155.8713 -49.6993 75.7307 -81.1657 55.2522 -2140.1258 -2087.1735 -260.3333 -96.0267 -19.7578 -18.8115 0 -827.6050888 2.832E-9 9.959E-6 10.2830744,-6.2438364,-4.0392379,-1.6914361,-0.1961417,-0.0306642 C01 [X(C16H23N1O2)] -0.2246458 -0.6717602 0.7321751 @ -0.000024701 -0.000001354 -0.000001386 -0.000001167 0.000010555 0.000005205 -0.000002046 0.000004746 -0.000005732 -0.000000395 0.000011542 0.000011913 0.000002904 -0.000003355 0.000012548 -0.000002512 0.000010303 -0.000003397 -0.000001760 0.000012817 -0.000002458 -0.000003305 -0.000000171 -0.000009714 0.000005789 -0.000014662 0.000012651 0.000000196 0.000007234 0.000017410 -0.000004591 -0.000012353 -0.000005587 0.000025454 -0.000017929 0.000004383 0.000016227 -0.000000909 0.000001888 -0.000007325 -0.000000107 -0.000003327 0.000006643 0.000005509 -0.000003782 0.000003139 -0.000010486 -0.000009311 -0.000003561 0.000003982 -0.000005119 -0.000001182 -0.000011694 -0.000015555 -0.000001984 -0.000004855 -0.000011572 -0.000001154 0.000012072 0.000013795 0.000002755 -0.000005355 0.000016345 0.000002529 -0.000007556 0.000006124 -0.000003686 0.000022616 0.000002642 -0.000001690 0.000009347 -0.000002557 -0.000003572 0.000016996 -0.000016057 -0.000003531 0.000018979 -0.000005343 -0.000000553 -0.000002099 -0.000011476 -0.000002055 0.000002107 -0.000013339 0.000003188 -0.000017590 0.000007138 0.000002256 -0.000019220 -0.000004266 0.000001776 0.000005237 0.000027215 -0.000001081 0.000017106 0.000020681 0.000000652 0.000003691 0.000014963 0.000003111 -0.000019445 -0.000000956 0.000001060 -0.000008344 -0.000010786 0.000000944 -0.000004783 0.000010991 -0.000003551 0.000006880 0.000001277 -0.000003480 0.000011349 0.000007039 -0.000000215 -0.000014317 -0.000014442 -0.000001095 0.000007824 -0.000001289 0.000002089 -0.000017405 -0.000021398 -0.000000519 -0.000006903 -0.000015361 238.17669999999987 AuxInfo=1/0/N:10,19,17,18,7,11,6,15,16,8,9,12,5,4,14,13,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,15.3,16.3,18.1/rA:42OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s3;s4;s9;s1s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000048963 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:10,19,17,18,7,11,6,15,16,8,9,12,5,4,14,13,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,15.3,16.3,18.1/rA:42OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s3;s4;s9;s1s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29970.inp" -scrdir="/scratch/" chk=000048963-Freq.chk nprocshared=8 mem=31GB #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 000048963 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000505 0.000100 0.091118 0.026666 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.024949e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.9614342781 236 548 236 71 71 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 42 42 42 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 0 0 0 238.17669999999987 AuxInfo=1/0/N:10,19,17,18,7,11,6,15,16,8,9,12,5,4,14,13,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,15.3,16.3,18.1/rA:42OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s3;s4;s9;s1s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331161 0.000000 4.402624 5.311899 0.000000 6.603975 6.872773 2.512945 0.000000 5.723946 6.404466 1.485783 1.545139 0.000000 6.947460 7.344286 2.941989 1.547556 2.525281 0.000000 5.852780 6.384245 2.495275 2.544707 2.921304 1.544178 0.000000 4.877211 5.898132 1.485301 2.952114 2.452763 2.541735 1.542229 0.000000 3.814564 5.223669 1.484771 3.834363 2.455808 4.353427 3.836364 2.476527 0.000000 7.986746 8.176899 3.870627 1.542558 2.543888 2.560117 3.923364 4.371325 4.996918 0.000000 2.420444 4.240562 2.536312 5.021605 3.835365 5.363782 4.463983 3.112391 1.544329 6.331977 0.000000 1.494047 2.749849 2.990725 5.152754 4.251285 5.617083 4.686425 3.701912 2.542339 6.506486 1.528816 0.000000 1.396521 1.257224 5.342716 7.265242 6.588432 7.643219 6.556482 5.829896 4.980023 8.632327 3.721191 2.453018 0.000000 2.398596 2.442735 6.698007 8.715102 7.997865 9.012602 7.834130 7.065893 6.209488 10.102608 4.805312 3.777816 1.493527 0.000000 3.700911 2.889307 7.813291 9.635010 9.058268 9.946567 8.787552 8.185168 7.455472 10.997044 6.119387 4.945420 2.496322 1.419134 0.000000 2.777013 3.714865 7.114010 9.350260 8.475592 9.570573 8.331128 7.381878 6.410360 10.756478 4.896846 4.270025 2.549732 1.419265 2.456784 0.000000 4.849332 4.298295 9.099240 10.997861 10.382414 11.259481 10.045011 9.404901 8.659392 12.376494 7.250209 6.203729 3.799041 2.450825 1.409885 2.832817 0.000000 4.188049 4.890141 8.508110 10.750518 9.879759 10.930353 9.650011 8.716980 7.779917 12.164408 6.255082 5.681092 3.833667 2.449227 2.828722 1.411086 2.451902 0.000000 5.045095 5.125776 9.407776 11.505461 10.752687 11.708937 10.435499 9.643017 8.802889 12.913422 7.309669 6.512962 4.321741 2.828925 2.447117 2.450052 1.415651 1.415440 0.000000 6.242410 6.162958 2.736197 1.109417 2.151836 2.165771 2.783963 3.314234 4.070579 2.175342 5.034644 4.830687 6.712082 8.185068 8.986830 8.961466 10.373906 10.352689 10.994327 0.000000 5.731811 6.284272 2.111229 2.182376 1.106995 3.488959 3.922366 3.398422 2.626203 2.781228 3.986724 4.252038 6.530427 7.956566 8.979980 8.483931 10.316490 9.889001 10.726220 2.475381 0.000000 6.418101 7.354415 2.163824 2.180952 1.124857 2.808043 3.347077 2.754413 2.777105 2.751675 4.270921 4.998570 7.414613 8.765976 9.904838 9.104232 11.188827 10.488755 11.453987 3.080579 1.796628 0.000000 7.710150 7.852614 3.940867 2.191096 3.492586 1.107282 2.192494 3.506097 5.393042 2.815092 6.326120 6.419556 8.270074 9.638542 10.468125 10.288320 11.788194 11.630155 12.323095 2.501514 4.340015 3.823233 0.000000 7.563523 8.207396 3.370512 2.177949 2.809169 1.111154 2.183587 2.832826 4.597230 2.767585 5.728799 6.238381 8.392839 9.727523 10.744915 10.163078 12.029125 11.514386 12.382284 3.082331 3.821475 2.628770 1.781980 0.000000 6.453853 7.069196 3.444490 3.510830 3.916299 2.194770 1.107148 2.174999 4.642696 4.743242 5.129064 5.440364 7.160943 8.330659 9.275057 8.743919 10.464705 9.998996 10.795105 3.809341 4.963342 4.151754 2.556526 2.502059 0.000000 5.464763 5.638826 2.771101 2.832303 3.343873 2.181117 1.107140 2.168106 4.119034 4.265346 4.511601 4.366014 5.958564 7.252974 8.082412 7.901809 9.364175 9.209983 9.873234 2.616611 4.161960 4.042411 2.504507 3.096640 1.787175 0.000000 5.623020 6.886535 2.156471 3.383570 2.753138 2.836536 2.186981 1.123781 2.781978 4.573492 3.585101 4.504140 6.703366 7.868380 9.061031 8.028374 10.229763 9.330088 10.352096 4.025654 3.747882 2.576415 3.850330 2.670133 2.481928 3.094675 0.000000 4.189191 5.370735 2.118838 3.947749 3.402857 3.498118 2.179291 1.104888 2.678025 5.420466 2.717090 3.265468 5.153497 6.270065 7.408241 6.507959 8.563552 7.800177 8.737881 4.120663 4.216218 3.758060 4.344033 3.842654 2.516500 2.472062 1.793829 0.000000 4.102268 5.296213 2.098899 3.991862 2.552718 4.853596 4.593004 3.402059 1.107961 4.937352 2.168532 2.810935 5.157735 6.419625 7.610813 6.695174 8.836602 8.063152 9.036860 4.150010 2.234903 2.936855 5.854415 5.131545 5.508233 4.789375 3.720658 3.714844 0.000000 4.596437 6.238144 2.166704 4.279481 2.839832 4.630210 4.192304 2.730592 1.121437 5.300061 2.180295 3.500949 5.867554 6.981890 8.293567 6.994410 9.424961 8.307426 9.432963 4.755405 3.136014 2.700433 5.726797 4.606014 4.842040 4.715797 2.563164 2.985000 1.787957 0.000000 8.038183 8.129618 4.188114 2.203693 2.805130 3.529006 4.742317 4.995320 5.120108 1.106311 6.465968 6.552008 8.634984 10.117083 10.979972 10.809624 12.368810 12.218750 12.938908 2.527407 2.585666 3.105870 3.823849 3.796579 5.660591 4.963692 5.257717 5.999447 4.818203 5.495832 0.000000 8.696209 8.679172 4.697521 2.195321 3.511187 2.808785 4.254670 5.022059 5.942691 1.105875 7.192978 7.244776 9.233820 10.708217 11.516939 11.441480 12.906255 12.839926 13.518403 2.533323 3.793158 3.774640 2.610526 3.101918 4.955114 4.481743 5.281787 6.035334 5.935897 6.292542 1.786839 0.000000 8.507264 8.944042 4.195659 2.197588 2.815117 2.834919 4.242319 4.552719 5.186896 1.107400 6.621713 7.029561 9.283804 10.725538 11.706035 11.265001 13.061752 12.669565 13.506129 3.104452 3.162210 2.556508 3.199719 2.585515 4.925716 4.821543 4.478632 5.651938 5.178204 5.254581 1.789336 1.786561 0.000000 2.592990 4.644584 3.463097 5.914951 4.596551 6.348344 5.520405 4.105769 2.164288 7.119818 1.106742 2.163460 3.941949 4.811444 6.179236 4.674811 7.197788 5.958973 7.105891 5.968949 4.587820 4.904850 7.345422 6.630457 6.163656 5.613110 4.407135 3.725212 2.450414 2.486798 7.154546 8.045508 7.343687 0.000000 2.677147 4.617298 2.887424 5.356290 4.300153 5.380875 4.261027 2.901458 2.202377 6.749248 1.105684 2.165384 3.977602 4.897398 6.230351 4.839747 7.278087 6.132764 7.238296 5.435033 4.690871 4.631295 6.319386 5.682132 4.708329 4.374315 3.281243 2.192368 3.097951 2.513174 7.044366 7.549932 6.976205 1.773617 0.000000 2.122133 2.750436 3.262414 5.151530 4.230941 5.899156 5.212088 4.307386 2.781394 6.351760 2.198653 1.106015 2.738011 4.104708 5.141486 4.732055 6.437398 6.115855 6.851910 4.744339 3.949071 5.048364 6.679682 6.555401 6.095695 4.859626 5.104315 4.100622 2.600388 3.813050 6.212936 7.112417 6.939659 2.565188 3.102939 0.000000 2.130313 2.653518 2.759359 4.635852 4.035587 4.958788 3.946030 3.260276 2.883425 6.071591 2.200990 1.102343 2.697881 4.097168 5.103091 4.777269 6.419003 6.163970 6.870725 4.195588 4.200119 4.896527 5.646513 5.702093 4.687881 3.448460 4.237981 2.822216 3.301208 3.884414 6.226960 6.684255 6.680603 3.099729 2.518394 1.785136 0.000000 4.036903 2.544112 7.778914 9.370363 8.933825 9.734243 8.655014 8.207874 7.585413 10.684959 6.383332 5.044086 2.666025 2.167250 1.095102 3.438953 2.190152 3.923551 3.449202 8.623348 8.819768 9.860339 10.169053 10.608573 9.190530 7.853255 9.164568 7.515330 7.683688 8.515818 10.636590 11.129193 11.471139 6.570728 6.575966 5.117918 5.042538 0.000000 2.412268 4.019702 6.502355 8.859753 7.874364 9.057542 7.830827 6.744899 5.669571 10.256605 4.137880 3.818096 2.764412 2.173185 3.442036 1.093505 3.926216 2.185386 3.447140 8.588968 7.919559 8.403092 9.852039 9.556600 8.232839 7.533908 7.284058 5.876963 6.008712 6.137086 10.336808 11.003330 10.676790 3.807040 4.026819 4.379643 4.457394 4.330679 0.000000 5.825567 4.959538 9.978042 11.757670 11.225962 12.029283 10.835155 10.290821 9.612849 13.114843 8.242080 7.115589 4.670139 3.443372 2.174640 3.928199 1.095383 3.444667 2.181073 11.068189 11.138967 12.077676 12.493664 12.846670 11.252107 10.088185 11.158247 9.467222 9.760365 10.420016 13.087919 13.590238 13.850662 8.228105 8.288927 7.288454 7.254414 2.527451 5.021595 0.000000 4.831848 5.852729 9.006853 11.346064 10.391499 11.479765 10.180089 9.155098 8.171918 12.759382 6.641396 6.295084 4.721017 3.442044 3.924247 2.174956 3.444246 1.095528 2.180072 11.034297 10.429732 10.907768 12.229732 11.982406 10.475731 9.834798 9.660271 8.215605 8.490941 8.570038 12.836716 13.479764 13.190024 6.229141 6.440344 6.780459 6.852178 5.019067 2.519515 4.349383 0.000000 6.114243 6.200258 10.474392 12.591084 11.829189 12.769025 11.472397 10.675720 9.842249 14.004269 8.335594 7.590907 5.417583 3.924837 3.439660 3.441977 2.180992 2.180617 1.095912 12.085169 11.806554 12.511858 13.379273 13.429912 11.794078 10.916571 11.357707 9.746827 10.081230 10.433707 14.032774 14.609069 14.588257 8.085870 8.227799 7.931420 7.955707 4.357855 4.353667 2.512243 2.510384 0.000000 C16H23NO2 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 0 0 0 238.17669999999987 AuxInfo=1/0/N:10,19,17,18,7,11,6,15,16,8,9,12,5,4,14,13,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,15.3,16.3,18.1/rA:42OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s3;s4;s9;s1s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0642813 0.1114484 0.1085665 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= 12880 NPrTT= 64729 LenC2= 10535 LenP2D= 32994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.05D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.222829110967 -827.348423266799 -0.125594155832 -827.419753979011 -0.071330712212 -826.770712234303 0.649041744708 -827.546126298192 -0.775414063889 -827.585076713015 -0.038950414823 -827.603873178670 -0.018796465655 -827.604551558367 -0.000678379697 -827.604626943083 -0.000075384715 -827.604643260803 -0.000016317720 -827.604888460283 -0.000245199481 -827.604888717852 -0.000000257569 -827.604888683405 0.000000034448 -827.604888908603 -0.000000225199 -827.604888940999 -0.000000032396 -827.604888941730 -0.000000000730 -827.604888941862 -0.000000000132 -827.604888941844 0.000000000017 -827.604888942 18 8.233386654744e+02 -4.638720143669e+03 1.631815154974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907891. IVT= 189422 IEndB= 189422 NGot= 4160749568 MDV= 3769497586 LenX= 3769497586 LenY= 3769441449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730829. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.37D+02 1.09D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.21D+02 2.57D+00. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.97D-01 8.95D-02. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.10D-04 8.51D-04. 65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.24D-08 1.50D-05. 4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.43D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 7.10D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 575 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.086 6.015 174.196 13.821 4.245 129.331 372.505 8.930 351.588 27.325 18.847 206.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2144.700S 2017-05-12T17:27:32.000+02:00 -18.79757 -18.75077 -13.98567 -10.02104 -9.94434 -9.92511 -9.92221 -9.91744 -9.91452 -9.91410 -9.91394 -9.91377 -9.91310 -9.91204 -9.89919 -9.89545 -9.88827 -9.88670 -9.88023 -0.99792 -0.92019 -0.83952 -0.78513 -0.73352 -0.71035 -0.69175 -0.68575 -0.68176 -0.62926 -0.61221 -0.58062 -0.56002 -0.55067 -0.54322 -0.51104 -0.50571 -0.48738 -0.47539 -0.44397 -0.43531 -0.42507 -0.41014 -0.40882 -0.40367 -0.39429 -0.39227 -0.38395 -0.38102 -0.37939 -0.37311 -0.36298 -0.34592 -0.34108 -0.33636 -0.32980 -0.32523 -0.32245 -0.31412 -0.30947 -0.30728 -0.29747 -0.29167 -0.29073 -0.27450 -0.26587 -0.26285 -0.24945 -0.23364 -0.23315 -0.22074 -0.16317 -0.08166 -0.04362 0.00693 0.05583 0.07966 0.08741 0.09091 0.09703 0.10308 0.10614 0.11183 0.11514 0.12393 0.12482 0.12814 0.13294 0.13920 0.14184 0.14337 0.14870 0.15640 0.16015 0.16288 0.16882 0.17500 0.17618 0.18435 0.18748 0.19071 0.19324 0.19531 0.20561 0.20782 0.20923 0.21390 0.22091 0.22566 0.24063 0.24171 0.24660 0.25057 0.25555 0.26029 0.26636 0.27122 0.27888 0.28224 0.28360 0.28827 0.30038 0.30931 0.31940 0.32600 0.32967 0.33331 0.33746 0.34494 0.35014 0.35606 0.36291 0.36621 0.36962 0.37445 0.37797 0.38590 0.38878 0.39220 0.39799 0.40450 0.40992 0.41139 0.42516 0.43172 0.44854 0.45768 0.46515 0.47207 0.47734 0.47959 0.48784 0.49447 0.50244 0.52001 0.53096 0.53340 0.53725 0.55666 0.59091 0.59785 0.60823 0.61467 0.62359 0.65970 0.69399 0.70794 0.72729 0.73138 0.77201 0.79810 0.83098 0.84097 0.84894 0.86220 0.87575 0.88809 0.90271 0.90423 0.91442 0.92839 0.94386 0.95373 0.96820 0.97121 0.99685 1.00040 1.01834 1.03063 1.04239 1.05092 1.06127 1.06515 1.07615 1.09020 1.09859 1.11023 1.12266 1.13798 1.15846 1.16721 1.17904 1.19407 1.20708 1.21610 1.23217 1.24409 1.25581 1.27285 1.29555 1.32337 1.42131 1.42555 1.47935 1.48179 1.57769 1.68101 1.77182 22.27787 22.47372 22.48181 22.51982 22.54839 22.57571 22.58330 22.59094 22.62796 22.64504 22.65642 22.66458 22.67491 22.68431 22.68970 22.76840 31.55657 41.52424 41.56439 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 40 41 42 O O N 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 H H H H H -0.291240 -0.256805 -0.082915 -0.020972 -0.389230 -0.424652 -0.411433 -0.362817 -0.351781 -0.741772 -0.454959 -0.237486 0.195570 0.213654 -0.342002 -0.339646 -0.221376 -0.218576 -0.224006 0.217567 0.209406 0.162530 0.212478 0.185173 0.192274 0.209709 0.173269 0.213439 0.206517 0.193333 0.212836 0.217611 0.206705 0.220428 0.221432 0.219395 0.255885 0.270134 0.268917 0.232347 0.229797 0.231264 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 N C C C C C C C C C C C C C C C C -0.291240 -0.256805 -0.082915 0.196594 -0.017294 -0.027000 -0.009450 0.023890 0.048068 -0.104619 -0.013099 0.237794 0.195570 0.213654 -0.071868 -0.070729 0.010971 0.011221 0.007258 0.00000 -2.17778129e-01 9.78496550e-01 1.80811027e-01 2.53086302e+02 6.01472621e+00 1.74195714e+02 1.38212956e+01 4.24526167e+00 1.29331305e+02 -18.7233 -7.7345 -0.0010 -0.0002 0.0005 2.1063 6.7914 18.6571 25.6584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.0355 18.0532 25.4002 43.0380 68.9043 74.5349 118.3310 121.0971 152.2767 195.0293 198.9504 208.2297 225.7067 235.0924 274.9241 305.1079 330.8846 343.2578 374.6900 403.8363 411.1957 420.0689 432.7866 442.4238 470.8231 529.6680 576.8417 614.0433 658.9025 680.2744 702.1458 743.8078 786.9097 795.1845 798.8971 816.6746 852.4088 864.7720 873.2161 889.3448 901.8304 934.8967 936.8069 953.9911 969.9122 990.3934 991.2055 995.2553 995.7488 1007.5812 1021.2497 1051.1738 1062.2057 1082.3583 1087.8184 1096.9923 1105.2621 1126.1330 1131.0165 1155.4878 1160.9001 1162.1438 1173.1386 1181.0320 1209.1504 1226.1551 1242.4521 1255.8253 1267.5764 1269.5885 1280.6450 1296.3924 1312.0195 1314.2856 1321.0640 1339.1524 1344.4292 1352.4044 1363.6074 1374.0658 1383.0073 1389.1365 1394.0892 1437.4972 1454.7155 1456.0550 1463.3379 1468.1153 1469.8572 1475.3285 1477.0736 1477.3679 1480.0983 1482.8975 1583.8438 1611.0495 1618.9381 2806.4126 2818.4393 2844.1221 2955.1074 2967.0851 2979.9394 2986.1524 2999.5182 3005.9932 3013.5326 3014.6083 3026.6113 3035.0182 3049.7259 3054.3858 3061.1933 3067.8152 3096.6804 3128.7014 3141.0890 3154.2473 3166.0722 3177.4044 4.4984 4.3474 3.6996 4.1160 5.0293 5.3360 3.0753 3.1197 2.4371 2.7837 1.0573 3.6364 3.2967 2.8968 1.9275 3.2541 4.3669 2.2139 3.1346 2.8264 2.9477 3.8194 2.1736 3.6656 4.1248 2.4584 2.6448 6.4402 6.8245 4.9740 1.5888 2.0929 1.5768 2.3207 4.6289 2.3960 1.4711 1.2451 1.9232 1.4613 2.1602 3.3865 2.0942 1.4237 1.6239 5.7956 1.6903 1.5960 1.4601 1.3285 2.6312 2.1331 2.7411 2.2794 1.9361 1.9002 2.5346 2.4561 1.9506 1.4132 2.0210 1.4306 1.0566 1.1245 1.8475 1.3521 3.2309 1.2975 1.1780 1.2837 1.3664 1.3532 1.2647 1.3196 1.3599 1.4012 1.4625 1.5302 1.4299 1.5285 1.2692 10.0361 1.3891 2.2431 1.0843 1.0869 1.0891 1.0899 1.0756 1.0554 1.0590 2.2190 1.0925 1.1035 6.9603 6.2331 9.9296 1.0707 1.0709 1.0700 1.0632 1.0366 1.0812 1.0618 1.0673 1.0816 1.0735 1.0752 1.0964 1.0883 1.1033 1.0989 1.0990 1.0990 1.1052 1.0854 1.0891 1.0939 1.0977 1.0978 0.0001 0.0008 0.0014 0.0045 0.0141 0.0175 0.0254 0.0270 0.0333 0.0624 0.0247 0.0929 0.0990 0.0943 0.0858 0.1785 0.2817 0.1537 0.2593 0.2716 0.2936 0.3971 0.2399 0.4227 0.5387 0.4064 0.5185 1.4307 1.7457 1.3562 0.4615 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