Gaussian 09 GINC-KIMIK2131 CBGUSER 000060399 EM64L-G09RevD.01 4-Jun-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 230.15469999999988 0 1 AuxInfo=1/0/N:10,8,9,6,7,15,17,14,11,13,5,18,16,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s12;s13;s13;s2s14;s15;s3s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s14;s1;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26179.inp" -scrdir="/scratch/" chk=000060399.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 000060399 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 12 35 16 38 18 39 5 11 30 6 7 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 31 32 13 33 14 15 16 34 17 36 18 18 37 1.4269 0.9725 1.3621 0.9726 1.3623 0.973 1.4616 1.4548 1.0196 1.5327 1.5327 1.0989 1.5277 1.0978 1.0943 1.5278 1.0969 1.0982 1.5261 1.096 1.0971 1.5261 1.097 1.0958 1.0958 1.097 1.5336 1.0913 1.0971 1.5131 1.0973 1.3842 1.3842 1.395 1.0866 1.3948 1.0856 1.3949 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 18 5 5 11 4 4 4 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 4 12 12 31 1 1 1 11 11 13 12 12 14 13 13 16 13 13 17 2 2 14 15 15 18 3 3 16 1 2 3 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 35 38 39 11 30 30 6 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 31 32 31 32 32 11 13 33 13 33 33 14 15 15 16 34 34 17 36 36 14 18 18 18 37 37 16 17 17 107.3579 109.0439 108.325 110.7587 109.651 109.7652 109.8673 109.8684 109.1884 111.1379 108.9548 107.7734 111.3673 110.5432 112.4033 109.278 105.4887 107.5536 111.3551 110.2374 110.1292 109.1673 109.0126 106.8219 111.6489 109.6942 109.4802 109.5933 109.3803 106.9268 111.6342 109.4185 109.6332 109.4507 109.6487 106.9398 111.6573 109.6716 109.3849 109.6664 109.3908 106.9533 110.8338 109.7296 110.9727 106.7787 109.7656 108.6464 110.2679 108.2149 107.1026 111.4885 109.6374 110.0225 119.2122 119.2213 121.5664 119.2134 120.7137 120.0729 119.2198 122.0356 118.735 119.4594 120.547 119.9936 119.9966 119.6533 120.3496 120.5228 119.467 120.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 38 38 39 39 11 11 11 30 30 30 5 5 5 30 30 30 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 4 31 31 31 32 32 32 1 1 11 11 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 36 36 2 2 14 14 15 15 37 37 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 16 16 18 18 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 13 33 14 18 16 17 6 7 19 6 7 19 12 31 32 12 31 32 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 1 13 33 1 13 33 1 13 33 14 15 14 15 14 15 16 34 16 34 17 36 17 36 2 18 2 18 18 37 18 37 3 17 3 17 3 16 3 16 -55.2966 -177.4786 63.9418 -0.0365 -179.9886 -0.0421 -179.9763 59.5786 -177.8545 -59.8573 -179.1322 -56.5653 61.4319 178.7974 -63.5178 56.5641 57.5756 175.2604 -64.6577 176.8767 55.1944 -64.9948 55.0639 -66.6184 173.1924 -63.5447 174.773 54.5838 -176.9025 61.7738 -55.8478 -55.0903 -176.4141 65.9643 64.2269 -57.0969 -174.7185 -54.7562 -176.4433 66.5157 67.6581 -54.0289 -171.07 -176.9709 61.342 -55.699 54.8107 -66.4983 176.5161 176.7566 55.4476 -61.538 -66.8948 171.7962 54.8106 54.3603 176.1299 -66.8655 176.1056 -62.1248 54.8798 -66.9695 54.8 171.8046 -54.3856 -176.1581 66.8369 66.9048 -54.8678 -171.8728 -176.082 62.1455 -54.8595 59.759 179.9896 -57.9265 -59.7128 60.5178 -177.3983 -177.3063 -57.0758 65.0082 -116.3727 63.6537 122.1961 -57.7776 0.3346 -179.6391 -179.9752 0.0254 -0.0022 179.9985 179.9738 -1.1717 0.0007 178.8552 -179.952 0.0004 0.0473 179.9998 0.0025 179.7445 -178.8901 0.8519 0.0209 179.9547 -179.9311 0.0027 179.9303 -0.0042 0.1901 -179.7444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 11325 NPrTT= 57057 LenC2= 9647 LenP2D= 30951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.06D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00257 0.00547 0.00581 0.00645 0.00680 0.00940 0.01630 0.01901 0.01971 0.02015 0.02088 0.02157 0.02162 0.02165 0.02167 0.02190 0.02195 0.02226 0.02268 0.02310 0.02647 0.03751 0.03986 0.04099 0.04220 0.04835 0.04890 0.04909 0.05107 0.05240 0.05406 0.05568 0.05652 0.05815 0.06067 0.06172 0.06681 0.07949 0.08096 0.08123 0.08129 0.08144 0.08177 0.08425 0.08623 0.08922 0.12052 0.12118 0.12241 0.12902 0.14284 0.15502 0.15852 0.15971 0.15988 0.16020 0.16631 0.17579 0.18186 0.18884 0.20857 0.21198 0.22210 0.23387 0.24173 0.24596 0.24843 0.25094 0.25816 0.26010 0.28012 0.28356 0.28856 0.29560 0.29949 0.29987 0.31052 0.33434 0.33808 0.33880 0.33924 0.33966 0.34005 0.34012 0.34022 0.34051 0.34137 0.34145 0.34208 0.34366 0.34570 0.35169 0.35208 0.35334 0.35677 0.38048 0.40376 0.41721 0.42896 0.43358 0.44336 0.45727 0.46369 0.47946 0.48493 0.50431 0.52159 0.52735 0.52845 0.53218 RFO step: Lambda=-2.30539840D-08. 1 2 0.00043468 0.00000012 0.00000009 0.00000003 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 A67 A68 A69 A70 A71 A72 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 2.75695 1.90861 2.68046 1.86426 2.64694 1.87732 2.81926 2.80457 1.94819 2.92654 2.92222 2.11387 2.92462 2.09508 2.09161 2.92320 2.09767 2.09650 2.92447 2.09130 2.09762 2.92445 2.09686 2.09163 2.09209 2.09662 2.95372 2.08640 2.10191 2.87197 2.10932 2.68177 2.67350 2.65649 2.07735 2.67062 2.06601 2.68269 2.65977 2.06759 1.79248 1.95179 1.89454 2.04607 1.93401 1.94276 1.94299 1.90535 1.93069 1.92196 1.88273 1.87903 1.93993 1.88575 1.92803 1.91957 1.92289 1.86586 1.94675 1.91707 1.89259 1.91888 1.91644 1.87036 1.94145 1.91550 1.91046 1.92530 1.90752 1.86186 1.94358 1.90735 1.91660 1.90597 1.92489 1.86361 1.94051 1.92458 1.90417 1.92146 1.90561 1.86582 1.88818 1.89042 1.98790 1.88725 1.92703 1.88045 1.87172 1.93144 1.91706 1.95230 1.88627 1.90428 2.08943 2.11197 2.08111 2.09017 2.09716 2.09578 2.10794 2.06565 2.10917 2.18423 1.98768 2.11126 2.09417 2.12000 2.06897 2.09957 2.10190 2.08165 -0.54194 -2.67569 1.50385 0.04213 -3.09339 0.00334 -3.12588 1.34667 -2.81105 -0.74646 -2.68047 -0.55501 1.50959 -2.68163 -0.63987 1.45192 1.34965 -2.89177 -0.79999 3.10802 1.00038 -1.03501 0.99223 -1.11541 3.13238 -1.05387 3.12167 1.08628 -3.12407 1.02703 -1.01164 -0.98595 -3.11803 1.12648 1.06245 -1.06963 -3.10830 -0.98513 -3.12069 1.12465 1.10247 -1.03309 -3.07094 -3.12824 1.01938 -1.01847 0.97022 -1.13693 3.10747 3.10126 0.99410 -1.04468 -1.12825 3.04778 1.00899 0.95742 3.09376 -1.14523 3.08732 -1.05954 0.98466 -1.15408 0.98225 3.02645 -0.94851 -3.08665 1.15330 1.15945 -0.97869 -3.02193 -3.08098 1.06408 -0.97916 0.80206 2.92275 -1.26380 -1.24176 0.87894 2.97557 2.98815 -1.17433 0.92229 -2.74788 0.43343 1.44942 -1.65245 -0.63664 2.54467 -3.09098 0.06441 0.01159 -3.11620 3.09354 -0.07931 -0.00851 3.10182 -3.13947 -0.00435 -0.01167 3.12345 -0.00197 3.12983 -3.11152 0.02028 0.00030 3.12966 -3.13551 -0.00615 3.13861 0.00926 0.00652 -3.12282 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -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 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00004 0.00001 -0.00002 -0.00002 -0.00004 -0.00006 -0.00005 -0.00007 -0.00008 -0.00008 -0.00004 -0.00006 -0.00005 0.00003 0.00003 0.00005 0.00007 0.00007 0.00010 0.00007 0.00007 0.00009 -0.00032 -0.00028 -0.00036 -0.00028 -0.00025 -0.00032 -0.00028 -0.00025 -0.00032 -0.00041 -0.00033 -0.00039 -0.00030 -0.00037 -0.00028 0.00006 0.00011 -0.00003 0.00002 -0.00004 -0.00007 0.00004 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00007 -0.00005 0.00000 -0.00009 -0.00005 -0.00005 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00009 -0.00003 -0.00005 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00018 -0.00002 0.00004 0.00003 0.00001 -0.00007 0.00005 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-0.00013 -0.00010 -0.00003 -0.00006 -0.00007 -0.00008 -0.00011 -0.00012 -0.00005 -0.00008 -0.00009 0.00005 0.00007 0.00010 0.00010 0.00012 0.00015 0.00009 0.00011 0.00014 -0.00003 -0.00006 -0.00014 0.00001 -0.00002 -0.00010 0.00002 -0.00002 -0.00010 -0.00021 -0.00001 -0.00014 0.00005 -0.00013 0.00007 0.00016 0.00015 -0.00003 -0.00005 -0.00014 -0.00025 0.00006 -0.00005 0.00006 0.00001 0.00008 0.00002 -0.00006 -0.00003 0.00006 0.00008 -0.00003 -0.00006 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 2.75695 1.90868 2.68040 1.86426 2.64685 1.87727 2.81922 2.80451 1.94820 2.92652 2.92221 2.11390 2.92467 2.09507 2.09162 2.92318 2.09768 2.09649 2.92446 2.09131 2.09762 2.92443 2.09686 2.09164 2.09209 2.09662 2.95370 2.08639 2.10193 2.87206 2.10929 2.68172 2.67350 2.65654 2.07735 2.67063 2.06600 2.68267 2.65977 2.06759 1.79266 1.95178 1.89459 2.04610 1.93402 1.94269 1.94303 1.90527 1.93074 1.92198 1.88272 1.87900 1.93995 1.88578 1.92805 1.91957 1.92283 1.86587 1.94680 1.91704 1.89257 1.91887 1.91644 1.87037 1.94146 1.91546 1.91046 1.92530 1.90753 1.86188 1.94360 1.90737 1.91656 1.90598 1.92489 1.86360 1.94053 1.92456 1.90420 1.92144 1.90562 1.86580 1.88814 1.89043 1.98796 1.88721 1.92702 1.88046 1.87175 1.93150 1.91709 1.95210 1.88637 1.90427 2.08943 2.11194 2.08113 2.09017 2.09719 2.09575 2.10790 2.06569 2.10916 2.18418 1.98773 2.11126 2.09420 2.11994 2.06901 2.09963 2.10186 2.08164 -0.54129 -2.67483 1.50467 0.04128 -3.09419 0.00342 -3.12577 1.34679 -2.81093 -0.74639 -2.68040 -0.55494 1.50961 -2.68213 -0.64042 1.45142 1.34917 -2.89231 -0.80047 3.10790 1.00023 -1.03519 0.99217 -1.11550 3.13226 -1.05391 3.12161 1.08619 -3.12402 1.02710 -1.01155 -0.98588 -3.11794 1.12658 1.06250 -1.06956 -3.10822 -0.98509 -3.12064 1.12471 1.10256 -1.03299 -3.07083 -3.12820 1.01944 -1.01840 0.97015 -1.13704 3.10738 3.10117 0.99397 -1.04479 -1.12833 3.04766 1.00889 0.95739 3.09370 -1.14531 3.08724 -1.05965 0.98454 -1.15413 0.98218 3.02636 -0.94846 -3.08657 1.15340 1.15954 -0.97856 -3.02178 -3.08089 1.06419 -0.97903 0.80203 2.92269 -1.26394 -1.24175 0.87891 2.97546 2.98817 -1.17435 0.92220 -2.74809 0.43342 1.44927 -1.65240 -0.63678 2.54474 -3.09082 0.06456 0.01156 -3.11624 3.09340 -0.07956 -0.00846 3.10176 -3.13941 -0.00434 -0.01159 3.12347 -0.00203 3.12980 -3.11147 0.02036 0.00026 3.12960 -3.13549 -0.00615 3.13862 0.00930 0.00650 -3.12282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.002252 0.000435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.808035e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 12 35 16 38 18 39 5 11 30 6 7 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 31 32 13 33 14 15 16 34 17 36 18 18 37 1.4589 1.01 1.4184 0.9865 1.4007 0.9934 1.4919 1.4841 1.0309 1.5487 1.5464 1.1186 1.5476 1.1087 1.1068 1.5469 1.11 1.1094 1.5476 1.1067 1.11 1.5476 1.1096 1.1068 1.1071 1.1095 1.563 1.1041 1.1123 1.5198 1.1162 1.4191 1.4148 1.4058 1.0993 1.4132 1.0933 1.4196 1.4075 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 16 18 5 5 11 4 4 4 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 4 12 12 31 1 1 1 11 11 13 12 12 14 13 13 16 13 13 17 2 2 14 15 15 18 3 3 16 1 2 3 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 35 38 39 11 30 30 6 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 31 32 31 32 32 11 13 33 13 33 33 14 15 15 16 34 34 17 36 36 14 18 18 18 37 37 16 17 17 102.7017 111.8295 108.5494 117.2309 110.8105 111.312 111.325 109.1687 110.6203 110.1203 107.8726 107.6604 111.1499 108.0453 110.4681 109.9835 110.1735 106.9061 111.5408 109.8398 108.4372 109.9438 109.8037 107.164 111.2367 109.7503 109.4611 110.3116 109.2926 106.6767 111.3589 109.283 109.8133 109.2042 110.2883 106.777 111.1833 110.2703 109.1011 110.0917 109.1831 106.9035 108.1848 108.3133 113.898 108.1313 110.4105 107.7416 107.2415 110.6634 109.8393 111.8588 108.0753 109.1072 119.7153 121.0072 119.2389 119.7577 120.1582 120.0794 120.7759 118.353 120.8465 125.1469 113.8857 120.9665 119.9871 121.4673 118.5433 120.2967 120.43 119.2695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 38 38 39 39 11 11 11 30 30 30 5 5 5 30 30 30 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 4 31 31 31 32 32 32 1 1 11 11 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 36 36 2 2 14 14 15 15 37 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 12 16 16 18 18 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 13 33 14 18 16 17 6 7 19 6 7 19 12 31 32 12 31 32 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 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2.494008 2.540639 0.000000 6.148614 11.352588 11.594343 4.568749 3.419574 2.835186 2.842080 2.179364 2.180420 1.109484 5.765201 6.711800 7.901760 9.007551 8.131941 10.143842 9.387946 10.325459 4.043018 2.657207 3.836342 3.850375 2.675770 2.497708 3.092798 3.092187 2.496713 1.780694 0.000000 3.185192 7.289667 8.391073 1.030939 2.093190 3.370874 2.503410 4.602939 4.010003 4.813105 2.092270 2.829919 4.258520 4.931849 5.249769 6.296585 6.559978 7.011995 2.640707 3.506826 3.767807 2.333857 2.667266 5.492946 4.913663 4.339310 4.628504 5.848524 4.989879 0.000000 2.751127 5.779179 6.184557 2.109810 2.635570 2.841706 4.135118 4.157014 5.139227 5.245841 1.104078 2.176272 2.704667 3.600905 3.179229 4.602514 4.296155 4.902388 2.690715 3.347628 2.227721 4.517837 4.515476 4.706983 4.198506 5.221444 6.141470 6.168241 5.615340 2.972736 0.000000 3.402861 5.249726 6.435399 2.185689 3.053600 3.997692 4.239029 5.226199 5.420789 6.000621 1.112282 2.211986 2.876608 3.159939 3.964584 4.355576 4.981911 5.147171 2.863459 4.530537 3.737769 4.161328 4.747438 6.011627 5.141287 5.354368 6.297196 6.923920 6.450841 2.434945 1.790138 0.000000 2.116526 5.098607 6.227925 2.799763 4.269664 5.017322 5.146572 6.514436 6.617188 7.130815 2.184409 1.116205 2.160144 2.691061 3.395747 4.070336 4.578055 4.853242 4.672049 4.999893 4.846483 5.074659 5.129125 7.162229 6.802247 6.910930 7.317566 8.196564 7.213655 2.744041 3.082018 2.480699 0.000000 4.105512 2.781136 4.619623 4.607885 5.837253 6.579698 6.942262 7.957190 8.266476 8.805547 3.371348 2.750617 2.188572 1.099287 3.444126 2.175688 3.930307 3.452965 5.798863 6.859665 6.116924 6.765423 7.210981 8.594499 7.942065 8.272726 9.076703 9.778624 9.111489 4.636840 3.910183 2.942943 2.501231 0.000000 1.009994 6.948052 7.308379 1.993514 3.085764 3.224569 3.933178 4.747548 5.256385 5.354919 2.297173 1.948458 3.226875 4.455340 3.669577 5.662949 5.082361 5.934384 3.938348 2.811313 3.213936 4.368963 3.614094 5.202896 5.350199 5.832435 5.975436 6.445055 5.204740 2.526163 2.666353 3.339063 2.485474 4.682217 0.000000 2.441155 5.314529 4.618530 4.456623 5.323246 4.960855 6.643512 6.327027 7.726216 7.486045 3.556618 2.739556 2.160069 3.426654 1.093288 3.900738 2.185619 3.438383 5.737479 4.836115 4.181950 7.143609 6.575574 6.425097 6.663101 8.068762 8.648028 8.436735 7.488881 5.193430 3.178276 4.323382 3.694928 4.335965 3.217570 0.000000 4.874896 4.534600 2.651222 6.698018 7.500763 7.126464 8.936874 8.333857 9.938126 9.657530 5.500720 4.745246 3.457120 3.925055 2.192859 3.424135 1.094121 2.156335 7.666822 7.177069 6.171022 9.380191 9.003698 8.335089 8.459681 10.120409 10.929404 10.517115 9.778065 7.401990 5.006512 5.916172 5.535878 5.024055 5.712774 2.545021 0.000000 6.315936 0.986525 3.686136 6.968400 8.070216 8.710994 9.258792 9.998878 10.488760 10.983981 5.617440 5.063683 4.008824 2.605390 4.732200 2.006455 4.432439 3.235472 7.859180 9.079948 8.086183 9.064781 9.612247 10.566309 9.836407 10.363780 11.346231 11.893771 11.373521 7.046729 5.893913 5.068029 4.925332 2.464485 7.007738 5.810979 5.366141 0.000000 6.982062 2.150742 0.993434 8.263927 9.217609 9.353929 10.631148 10.575499 11.732491 11.833272 6.814205 6.143075 4.649859 3.850276 4.400631 2.449412 3.247856 1.958113 9.078138 9.652674 8.464091 10.740334 10.912415 10.845726 10.442644 11.673095 12.713681 12.692426 12.161700 8.680430 6.631322 6.632136 6.476673 4.555419 7.833108 5.378553 3.612027 3.110737 0.000000 1.0762340 0.1369370 0.1329020 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= 213 214 214 215 215 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 9597 LenP2D= 30682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.003082559710 -825.092600961855 -0.089518402145 -825.381514114522 -0.288913152668 -825.394404919164 -0.012890804641 -825.407274696197 -0.012869777034 -825.408666643479 -0.001391947282 -825.408735812430 -0.000069168951 -825.408742363227 -0.000006550797 -825.408647691514 0.000094671713 -825.408647434196 0.000000257318 -825.408648073741 -0.000000639545 -825.408648154487 -0.000000080746 -825.408648161321 -0.000000006834 -825.408648161824 -0.000000000503 -825.408648161897 -0.000000000073 -825.408648161918 -0.000000000020 -825.408648162 16 8.226759997741e+02 -4.547596135793e+03 1.589004433860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 4160749568 MDV= 3854212100 LenX= 3854212100 LenY= 3854162375 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.16959200e-01 -9.85806787e-01 -1.32279991e+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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012635082 0.002961306 0.026588177 -0.037649052 0.003340268 -0.014277567 -0.018526016 0.020986124 0.001939187 -0.001703792 -0.003752531 0.012082807 0.009107731 -0.001280699 0.012522419 0.005917743 0.009330375 -0.004155739 0.002175379 0.000967254 0.000307567 0.004694574 0.000826787 0.001309978 0.003007993 -0.002026049 -0.001358594 0.004474312 0.002627096 -0.001183988 -0.014485443 -0.006345116 0.003044237 -0.003595392 0.005575653 -0.012331112 0.031383075 -0.021845778 0.002186921 -0.004689656 0.003002336 -0.001597173 -0.004346415 0.017414984 0.006239655 0.030120130 -0.007322137 0.008733888 0.003122448 0.007534649 0.005091980 0.007251517 0.001829548 0.003734630 0.000625676 0.006138820 -0.014280329 -0.001235324 -0.004589661 0.005860780 -0.008464047 -0.000045069 -0.000042281 -0.002268884 -0.007660593 -0.003397540 -0.002571335 -0.000407391 0.006639495 -0.000456179 0.006850093 0.002622043 -0.000847754 0.002010511 -0.007814355 0.000025769 0.001178862 -0.008212769 0.006229552 -0.004253577 -0.000035850 0.006694696 0.003797096 -0.001845572 0.001453770 -0.000968131 0.007799429 0.000338677 -0.011805834 -0.003991851 0.000548804 0.004859173 0.001953386 -0.005739271 0.005697542 -0.012177077 -0.001590080 -0.008367368 -0.012501398 0.001666664 -0.007727307 -0.002167259 0.019544408 -0.003835103 0.004884120 0.004943544 -0.000487387 0.003133492 -0.004978877 0.004574093 0.000172996 -0.002282252 -0.012295444 -0.006312245 -0.015261614 -0.006487392 -0.009164487 0.037649052 0.009266554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.436010622894 -825.436043024589 -0.000032401695 -825.436042779870 0.000000244719 -825.436043193155 -0.000000413285 -825.436043203496 -0.000000010341 -825.436043208602 -0.000000005106 -825.436043208866 -0.000000000264 -825.436043208860 0.000000000006 -825.436043208857 0.000000000003 -825.436043209 9 8.213111487327e+02 -4.512294626469e+03 1.572254650041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 4160749568 MDV= 3854212100 LenX= 3854212100 LenY= 3854162375 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804191 -18.779508 -18.732764 -13.999270 -9.965578 -9.957800 -9.946804 -9.933709 -9.926702 -9.908735 -9.905406 -9.899443 -9.897207 -9.896640 -9.893583 -9.892951 -9.891160 -9.890898 -0.982762 -0.952849 -0.911824 -0.832311 -0.772499 -0.747918 -0.695965 -0.673494 -0.671591 -0.667257 -0.627151 -0.577668 -0.570780 -0.552837 -0.535833 -0.519902 -0.499759 -0.494097 -0.476596 -0.452367 -0.429101 -0.427962 -0.418821 -0.416434 -0.401892 -0.390918 -0.388949 -0.384758 -0.379082 -0.370378 -0.358219 -0.341909 -0.337337 -0.329244 -0.327020 -0.322133 -0.310124 -0.306906 -0.305974 -0.302277 -0.292378 -0.280894 -0.276530 -0.272302 -0.264627 -0.259660 -0.211280 -0.201842 -0.194147 -0.175791 -0.029089 -0.016161 0.013033 0.053478 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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1.17440 0.81414 0.73225 0.54334 0.81252 0.85918 0.90027 -0.02179 0.02325 0.14752 1.17431 0.81420 0.72499 0.61744 0.89048 0.87180 0.89487 0.14405 0.09856 0.17088 1.17429 0.81420 0.72200 0.64026 0.86005 0.88302 0.91605 0.09240 0.15676 0.19904 1.17430 0.81426 0.72235 0.62811 0.85140 0.89203 0.91036 0.05644 0.15365 0.19185 1.17430 0.81426 0.72324 0.62327 0.88287 0.87224 0.89793 0.13855 0.09221 0.17721 1.17431 0.81429 0.72353 0.62229 0.88468 0.86567 0.90212 0.12950 0.08757 0.18423 1.17435 0.81416 0.73309 0.63727 0.79204 0.93484 0.89909 0.03522 0.22584 0.19833 1.17442 0.81400 0.73685 0.62673 0.87822 0.92368 0.75209 0.06256 0.18965 0.04479 1.17437 0.81397 0.75381 0.39797 0.87685 0.87247 0.84514 -0.12760 -0.11250 -0.01835 1.17429 0.81408 0.73883 0.55781 0.88415 0.89208 0.86963 0.15386 0.24226 0.25414 1.17437 0.81406 0.74883 0.56197 0.89830 0.86209 0.85715 0.14325 0.12882 0.21293 1.17438 0.81400 0.76464 0.31275 0.84846 0.89418 0.80835 0.05453 0.03633 0.10946 1.17434 0.81412 0.74906 0.53464 0.88961 0.89595 0.84259 0.05233 0.18590 0.17126 1.17439 0.81402 0.76968 0.33123 0.79317 0.86756 0.88970 0.02512 0.09197 0.11134 0.51552 0.29633 0.51122 0.28893 0.51584 0.27945 0.51448 0.29983 0.51123 0.27924 0.51450 0.28157 0.51314 0.29468 0.51341 0.29213 0.51486 0.28271 0.51500 0.28468 0.51314 0.29303 0.50436 0.23147 0.51403 0.24744 0.51439 0.26810 0.51701 0.29142 0.51324 0.26395 0.46394 0.17780 0.51037 0.21119 0.51132 0.24092 0.48003 0.15108 0.47376 0.14562 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.472671 -0.494405 -0.434641 -0.416846 0.014900 -0.401578 -0.458065 -0.394746 -0.396079 -0.388183 -0.444233 -0.202992 0.523859 -0.581133 -0.401758 0.182920 -0.309802 0.131816 0.188145 0.199845 0.204711 0.185694 0.209526 0.203935 0.192183 0.194462 0.202429 0.200323 0.193822 0.264176 0.238532 0.217511 0.191569 0.222813 0.358258 0.278438 0.247762 0.368891 0.380614 0.00000 1.39687239e+00 -1.12244778e+00 -1.63586393e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5505 -2.8530 -4.1580 6.1672 -106.5230 -103.1455 -111.6904 9.9178 8.2955 8.5109 0.5966 3.9741 -4.5708 9.9178 8.2955 8.5109 7.0679 -28.4483 -20.6353 -15.5572 -58.2016 -42.0352 -24.5489 -1.1605 -8.5503 -20.2245 -9142.0467 -840.6744 -618.2398 263.4468 255.1251 69.3418 -14.1168 58.2045 -17.2046 -1674.5651 -1562.9187 -219.9957 41.6255 36.1558 27.2673 0 -825.4360432 3.725E-9 1.473E-5 0.443582,2.9546734,-3.3982554,7.3736651,6.1674644,6.327635 C01 [X(C14H21N1O3)] 1.3968724 -1.1224478 -1.6358639 @ -0.000011708 -0.000021244 -0.000029576 0.000006967 0.000012967 0.000038915 0.000021170 0.000002759 0.000004037 -0.000016763 0.000010896 -0.000003597 -0.000001847 -0.000009186 0.000012172 -0.000000945 -0.000018306 0.000000729 -0.000005431 -0.000007875 -0.000004364 0.000018708 -0.000000431 -0.000011931 -0.000008324 -0.000004357 -0.000004287 -0.000005410 -0.000017477 -0.000001879 0.000012786 -0.000003891 -0.000011669 0.000022964 -0.000012934 0.000049837 -0.000036294 -0.000011229 -0.000039475 0.000036296 0.000016359 0.000032254 0.000011903 0.000032280 0.000017548 -0.000038273 0.000021133 -0.000022147 0.000003151 0.000006559 0.000006513 -0.000019280 0.000011180 -0.000018552 -0.000001113 0.000001337 -0.000010776 0.000004020 -0.000005855 -0.000000752 0.000001842 -0.000000546 -0.000000900 -0.000007296 -0.000009791 -0.000010188 -0.000003856 -0.000009323 -0.000005058 0.000005503 -0.000011072 0.000003430 0.000003292 -0.000007564 -0.000000451 0.000000544 -0.000011292 -0.000005606 -0.000001446 -0.000017500 -0.000003492 0.000005534 -0.000014662 -0.000006902 0.000006397 -0.000014212 -0.000003196 -0.000008557 -0.000006333 0.000001233 -0.000001143 0.000001433 0.000006524 -0.000009669 0.000005591 -0.000005690 -0.000013514 0.000004303 -0.000003773 -0.000012627 0.000007389 -0.000002273 0.000023013 0.000014744 0.000009164 0.000001189 0.000002019 0.000003375 0.000009188 0.000011698 0.000008920 0.000000667 0.000023297 -0.000009699 0.000008365 0.000029135 0.000021581 230.15469999999988 AuxInfo=1/0/N:10,8,9,6,7,15,17,14,11,13,5,18,16,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s12;s13;s13;s2s14;s15;s3s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s14;s1;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000060399 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:10,8,9,6,7,15,17,14,11,13,5,18,16,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s12;s13;s13;s2s14;s15;s3s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s14;s1;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27563.inp" -scrdir="/scratch/" chk=000060399-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 000060399 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000293 0.000058 0.072591 0.027594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.711408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.2928382241 222 516 222 68 68 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 0 230.15469999999988 AuxInfo=1/0/N:10,8,9,6,7,15,17,14,11,13,5,18,16,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s12;s13;s13;s2s14;s15;s3s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s14;s1;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.188092 0.000000 6.442638 2.702002 0.000000 2.691218 7.078785 7.886414 0.000000 3.890317 8.144986 8.804984 1.491891 0.000000 3.981673 8.615731 8.800470 2.510873 1.548657 0.000000 4.871575 9.428546 10.247088 2.476291 1.546370 2.537160 0.000000 5.520809 9.899937 10.018094 3.878761 2.554034 1.547643 2.977238 0.000000 6.196747 10.625114 11.322327 3.859072 2.557476 2.980193 1.546889 2.553564 0.000000 6.267503 10.984441 11.313235 4.364623 2.996053 2.554455 2.555686 1.547561 1.547551 0.000000 2.433786 5.662630 6.466224 1.484112 2.540591 3.232961 3.833641 4.628236 5.073236 5.454686 0.000000 1.458914 5.047982 5.760088 2.468518 3.813386 4.287349 4.934911 5.803058 6.301813 6.605972 1.563041 0.000000 2.450098 3.779711 4.241280 3.818259 4.995032 5.267922 6.278468 6.720402 7.546700 7.732179 2.553764 1.519780 0.000000 3.739899 2.506767 3.735118 4.682992 5.864278 6.354160 7.110506 7.748183 8.388030 8.736503 3.325595 2.542013 1.419129 0.000000 2.822370 4.221756 3.726184 4.613914 5.593068 5.473186 6.959976 6.856890 8.102848 8.022509 3.445824 2.554702 1.414753 2.444750 0.000000 4.871069 1.418437 2.446128 5.974178 7.055011 7.400781 8.381993 8.731085 9.587033 9.840656 4.554223 3.832369 2.443439 1.405756 2.807963 0.000000 4.223039 3.683453 2.437215 5.933065 6.844172 6.673969 8.266634 7.964294 9.350487 9.225445 4.656451 3.855089 2.458623 2.831175 1.413229 2.439291 0.000000 5.078517 2.378650 1.400700 6.517672 7.493974 7.550609 8.907414 8.837090 10.032489 10.071207 5.115760 4.359493 2.840605 2.458682 2.442654 1.419618 1.407487 0.000000 4.601291 7.964281 8.734820 2.156962 1.118614 2.170935 2.166127 2.775288 2.781015 3.340056 2.718083 4.217800 5.206480 5.879884 5.854573 6.988427 6.979424 7.486607 0.000000 3.642588 8.962596 9.045943 2.718062 2.165918 1.108670 2.783714 2.190231 3.367345 2.827564 3.599843 4.306828 5.379531 6.594879 5.503323 7.677394 6.777284 7.767675 3.079888 0.000000 3.728434 7.894579 7.873948 2.770725 2.195953 1.106833 3.504855 2.191295 3.993994 3.515216 2.954154 3.945010 4.647925 5.746689 4.676680 6.658417 5.775527 6.680740 2.524711 1.779867 0.000000 5.241753 9.348489 10.450801 2.715874 2.188287 3.503110 1.110040 3.985837 2.190082 3.516720 3.997686 5.081153 6.451023 7.103146 7.321186 8.417003 8.612735 9.105237 2.505137 3.794395 4.355011 0.000000 4.612173 9.756404 10.478958 2.686676 2.169614 2.794869 1.109419 3.380759 2.187815 2.839087 4.156014 4.960387 6.386054 7.335679 7.004897 8.639924 8.373014 9.110964 3.080361 2.581712 3.800901 1.786014 0.000000 5.905278 10.374502 10.211429 4.687900 3.511605 2.185739 3.979809 1.106670 3.514949 2.192867 5.320419 6.352250 7.148660 8.262412 7.070991 9.152569 8.107136 9.091823 3.786640 2.520142 2.517079 5.031761 4.202720 0.000000 6.046258 9.752745 9.940925 4.209159 2.829964 2.184499 3.395963 1.110016 2.841528 2.182244 4.745619 6.086285 6.879432 7.764670 7.060017 8.675468 8.063958 8.819169 2.590013 3.103174 2.513948 4.226709 4.069395 1.778172 0.000000 6.703024 10.528831 11.320305 4.195273 2.838145 3.405963 2.181227 2.842645 1.109608 2.180785 5.206592 6.591523 7.731811 8.439219 8.335874 9.582549 9.503148 10.077506 2.602053 4.063932 4.248671 2.499407 3.098991 3.852701 2.680876 0.000000 6.952151 11.532265 12.317919 4.656857 3.513738 3.978999 2.186016 3.514762 1.106842 2.192689 5.970463 7.113895 8.436590 9.265226 9.042167 10.511244 10.326689 11.005149 3.793519 4.181870 5.035007 2.524887 2.509246 4.358344 3.853852 1.779140 0.000000 7.341730 11.886278 12.170696 5.415946 3.994660 3.515797 3.514823 2.192648 2.190353 1.107084 6.445143 7.654054 8.728255 9.705614 8.976036 10.767342 10.127184 10.969055 4.149065 3.844239 4.358583 4.355702 3.852648 2.541927 2.499646 2.494007 2.540639 0.000000 6.148614 11.352588 11.594343 4.568749 3.419573 2.835186 2.842080 2.179364 2.180420 1.109484 5.765200 6.711799 7.901760 9.007550 8.131941 10.143842 9.387946 10.325459 4.043017 2.657207 3.836342 3.850375 2.675770 2.497709 3.092798 3.092186 2.496713 1.780694 0.000000 3.185192 7.289668 8.391073 1.030940 2.093191 3.370875 2.503411 4.602939 4.010003 4.813105 2.092270 2.829919 4.258520 4.931849 5.249769 6.296585 6.559978 7.011995 2.640708 3.506827 3.767807 2.333857 2.667266 5.492946 4.913663 4.339311 4.628504 5.848524 4.989879 0.000000 2.751126 5.779179 6.184556 2.109810 2.635570 2.841706 4.135117 4.157014 5.139227 5.245841 1.104078 2.176272 2.704667 3.600905 3.179229 4.602514 4.296155 4.902388 2.690715 3.347628 2.227721 4.517837 4.515476 4.706983 4.198507 5.221444 6.141470 6.168241 5.615340 2.972736 0.000000 3.402860 5.249726 6.435398 2.185689 3.053600 3.997692 4.239029 5.226199 5.420790 6.000621 1.112283 2.211986 2.876608 3.159938 3.964584 4.355575 4.981910 5.147171 2.863460 4.530538 3.737768 4.161329 4.747438 6.011627 5.141287 5.354368 6.297196 6.923921 6.450841 2.434946 1.790138 0.000000 2.116525 5.098607 6.227924 2.799763 4.269664 5.017322 5.146571 6.514435 6.617188 7.130815 2.184409 1.116205 2.160144 2.691061 3.395747 4.070336 4.578056 4.853242 4.672049 4.999893 4.846483 5.074659 5.129125 7.162228 6.802246 6.910929 7.317566 8.196564 7.213654 2.744041 3.082018 2.480699 0.000000 4.105511 2.781137 4.619623 4.607884 5.837253 6.579698 6.942262 7.957190 8.266476 8.805547 3.371349 2.750617 2.188572 1.099288 3.444127 2.175688 3.930307 3.452965 5.798863 6.859665 6.116924 6.765423 7.210981 8.594499 7.942065 8.272726 9.076703 9.778624 9.111489 4.636840 3.910183 2.942942 2.501230 0.000000 1.009994 6.948052 7.308378 1.993513 3.085764 3.224569 3.933178 4.747548 5.256385 5.354919 2.297173 1.948457 3.226875 4.455340 3.669577 5.662949 5.082362 5.934383 3.938348 2.811313 3.213937 4.368962 3.614094 5.202896 5.350199 5.832435 5.975436 6.445054 5.204740 2.526162 2.666353 3.339062 2.485473 4.682216 0.000000 2.441155 5.314529 4.618529 4.456623 5.323246 4.960856 6.643512 6.327027 7.726217 7.486045 3.556618 2.739555 2.160068 3.426653 1.093288 3.900737 2.185619 3.438382 5.737479 4.836115 4.181950 7.143609 6.575574 6.425097 6.663101 8.068762 8.648028 8.436736 7.488881 5.193429 3.178276 4.323381 3.694927 4.335965 3.217570 0.000000 4.874895 4.534601 2.651222 6.698018 7.500763 7.126464 8.936874 8.333856 9.938125 9.657530 5.500720 4.745246 3.457120 3.925054 2.192858 3.424135 1.094121 2.156334 7.666822 7.177068 6.171022 9.380190 9.003698 8.335088 8.459680 10.120408 10.929403 10.517115 9.778065 7.401989 5.006512 5.916171 5.535878 5.024055 5.712773 2.545021 0.000000 6.315936 0.986525 3.686136 6.968400 8.070216 8.710994 9.258792 9.998877 10.488760 10.983981 5.617440 5.063683 4.008823 2.605390 4.732200 2.006455 4.432439 3.235472 7.859180 9.079948 8.086183 9.064781 9.612247 10.566308 9.836407 10.363780 11.346230 11.893771 11.373521 7.046729 5.893913 5.068028 4.925332 2.464485 7.007737 5.810979 5.366141 0.000000 6.982061 2.150742 0.993433 8.263927 9.217609 9.353929 10.631148 10.575498 11.732490 11.833271 6.814204 6.143075 4.649858 3.850276 4.400630 2.449412 3.247856 1.958113 9.078138 9.652673 8.464090 10.740334 10.912415 10.845725 10.442644 11.673094 12.713680 12.692426 12.161700 8.680429 6.631322 6.632135 6.476673 4.555419 7.833107 5.378552 3.612027 3.110737 0.000000 C14H21NO3 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 0 230.15469999999988 AuxInfo=1/0/N:10,8,9,6,7,15,17,14,11,13,5,18,16,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s12;s13;s13;s2s14;s15;s3s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s14;s1;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0762341 0.1369370 0.1329020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 9597 LenP2D= 30682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.069541275208 -825.140719232976 -0.071177957768 -825.404684909561 -0.263965676585 -825.421615040643 -0.016930131082 -825.434696361050 -0.013081320407 -825.435895722693 -0.001199361642 -825.435966823717 -0.000071101024 -825.435974159645 -0.000007335928 -825.435929977151 0.000044182494 -825.435929456385 0.000000520766 -825.435930319495 -0.000000863110 -825.435930362066 -0.000000042571 -825.435930373805 -0.000000011739 -825.435930374352 -0.000000000548 -825.435930374462 -0.000000000109 -825.435930374482 -0.000000000020 -825.435930374 16 8.213117213811e+02 -4.512295393520e+03 1.572254903540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082513. IVT= 169960 IEndB= 169960 NGot= 4160749568 MDV= 3854211728 LenX= 3854211728 LenY= 3854162003 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= 24753 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924012. 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= 24753 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= 1.05D-14 1.00D-09 XBig12= 2.98D+02 9.43D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 9.36D+01 2.19D+00. 117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 3.33D-01 6.28D-02. 117 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.22D-04 2.27D-03. 65 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.03D-08 1.78D-05. 5 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.81D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 9.34D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 540 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.110 -5.184 160.674 18.230 9.360 121.668 336.219 -14.423 302.706 55.887 29.707 220.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1905.300S Sun Jun 4 18:46:28 2017 -18.80419 -18.77950 -18.73276 -13.99928 -9.96557 -9.95780 -9.94680 -9.93370 -9.92670 -9.90872 -9.90540 -9.89943 -9.89720 -9.89664 -9.89357 -9.89294 -9.89115 -9.89090 -0.98276 -0.95285 -0.91182 -0.83231 -0.77249 -0.74790 -0.69596 -0.67350 -0.67159 -0.66726 -0.62715 -0.57767 -0.57078 -0.55284 -0.53583 -0.51990 -0.49976 -0.49409 -0.47659 -0.45236 -0.42909 -0.42796 -0.41882 -0.41643 -0.40189 -0.39092 -0.38895 -0.38476 -0.37908 -0.37038 -0.35822 -0.34191 -0.33734 -0.32925 -0.32702 -0.32213 -0.31012 -0.30690 -0.30597 -0.30228 -0.29238 -0.28089 -0.27653 -0.27230 -0.26463 -0.25966 -0.21128 -0.20184 -0.19415 -0.17579 -0.02909 -0.01616 0.01304 0.05348 0.06833 0.08296 0.08782 0.09106 0.09519 0.09876 0.10356 0.10819 0.11089 0.11545 0.12877 0.13607 0.13924 0.14095 0.14961 0.16299 0.16543 0.16719 0.17236 0.17813 0.18559 0.18816 0.18965 0.19457 0.20025 0.20439 0.21054 0.21318 0.21765 0.22258 0.22796 0.23715 0.23939 0.24956 0.26924 0.27248 0.28282 0.29131 0.30243 0.30550 0.31105 0.31456 0.31966 0.33054 0.33808 0.34695 0.34963 0.35737 0.35952 0.36941 0.37411 0.37523 0.38335 0.39132 0.40238 0.40878 0.41303 0.41908 0.42229 0.42924 0.43394 0.44617 0.45908 0.46339 0.46935 0.48582 0.50097 0.50360 0.51047 0.51618 0.52450 0.53043 0.54539 0.56788 0.58107 0.61736 0.63992 0.64821 0.66247 0.67948 0.69077 0.70148 0.72180 0.72601 0.73505 0.74718 0.76542 0.76940 0.81789 0.83448 0.83959 0.84540 0.86424 0.88613 0.90533 0.93798 0.94390 0.94551 0.95867 0.96808 0.97061 0.98257 0.99355 1.01122 1.02802 1.03623 1.05739 1.06230 1.07692 1.08615 1.10722 1.11217 1.12291 1.12869 1.13513 1.14588 1.16295 1.17581 1.20313 1.20836 1.22417 1.25279 1.29191 1.33156 1.35968 1.40923 1.44710 1.45732 1.58011 1.69311 1.75443 1.77397 22.29688 22.46081 22.52610 22.57718 22.58558 22.59543 22.60135 22.63855 22.65767 22.65792 22.66900 22.68622 22.71161 22.78855 31.52685 41.50362 41.53573 41.56447 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.472695 -0.494395 -0.434644 -0.416859 0.014960 -0.401691 -0.457770 -0.394342 -0.396302 -0.388288 -0.444262 -0.202969 0.523887 -0.581149 -0.401806 0.182990 -0.309777 0.131841 0.188097 0.199839 0.204698 0.185663 0.209422 0.203888 0.192061 0.194480 0.202468 0.200331 0.193814 0.264183 0.238539 0.217506 0.191533 0.222762 0.358249 0.278491 0.247749 0.368879 0.380618 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 O O O N C C C C C C C C C C C C C C -0.114446 -0.125516 -0.054026 -0.152676 0.203057 0.002845 -0.062685 0.001607 0.000645 0.005857 0.011784 -0.011436 0.523887 -0.358387 -0.123315 0.182990 -0.062028 0.131841 0.00000 1.39323114e+00 -1.62291531e+00 -1.14568089e+00 2.26109750e+02 -5.18387924e+00 1.60673568e+02 1.82295174e+01 9.35976706e+00 1.21668490e+02 -8.4685 -3.5218 0.0003 0.0007 0.0007 4.0744 16.9851 20.3571 32.0217 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 15.2639 19.3091 31.8852 46.5655 83.7152 136.3330 151.0092 175.6681 204.2852 215.4214 222.7260 233.8730 264.6678 278.1825 316.1518 330.8955 353.2633 393.0615 414.0485 424.9410 438.1600 446.2541 463.5596 476.8974 499.7286 558.5201 580.4994 598.2511 617.4815 658.5665 712.9174 753.1801 765.1143 772.8120 785.9111 787.4769 831.8608 837.0324 843.4624 863.0152 881.0708 890.6555 918.5819 929.8653 959.4837 962.0238 1019.4625 1034.1814 1047.6523 1051.8804 1057.4447 1072.9571 1089.5252 1111.4587 1122.0066 1127.4240 1147.4319 1154.8864 1169.1351 1179.1404 1218.8390 1223.0915 1241.6246 1255.7281 1257.4810 1258.9381 1277.1312 1294.7903 1304.0062 1310.9256 1325.8078 1330.1902 1334.0058 1339.8936 1341.6976 1347.9210 1368.2731 1397.8971 1416.1012 1431.0400 1450.5260 1458.9778 1462.2241 1463.2538 1466.1278 1470.1305 1477.6994 1519.5123 1616.8939 1626.6940 2872.2520 2890.5057 2936.5374 2958.6142 2968.2822 2969.5540 2970.6622 2978.9677 3016.9679 3031.4969 3033.7583 3038.6502 3047.7624 3060.5956 3098.7472 3158.3761 3179.2666 3242.6817 3416.7869 3528.8870 3622.3353 4.5282 3.7561 3.7474 5.0866 4.0370 3.3252 3.6431 4.2004 4.3704 3.3252 2.0472 1.1512 3.4651 5.1377 4.9379 1.9725 4.0190 3.5498 3.2387 3.7667 2.9788 2.5620 2.4322 1.1706 2.0046 4.1462 3.2477 4.4105 3.8645 1.4203 3.4628 4.6271 3.3905 1.2766 1.8773 1.6509 1.4275 1.5762 2.0778 3.0035 1.7189 1.5384 1.9516 2.8495 2.4458 1.3364 2.9680 2.9230 2.4444 1.7859 1.1410 2.4226 1.5086 2.3931 1.5244 2.4373 2.3730 1.4767 1.2355 1.3778 1.7294 1.9504 1.3103 1.2882 1.2737 1.2747 1.5498 1.2851 1.2691 1.3320 1.3216 1.4952 1.3747 1.4715 1.4906 1.4119 1.4999 1.7414 3.7281 3.8650 1.2128 1.0871 1.0898 1.0911 1.1348 1.0824 1.0958 3.3119 6.6158 7.2171 1.0818 1.0827 1.0684 1.0590 1.0640 1.0641 1.0625 1.0614 1.0997 1.0972 1.0972 1.1022 1.1035 1.0932 1.0909 1.0884 1.0963 1.0632 1.0739 1.0649 1.0666 0.0006 0.0008 0.0022 0.0065 0.0167 0.0364 0.0489 0.0764 0.1075 0.0909 0.0598 0.0371 0.1430 0.2342 0.2908 0.1272 0.2955 0.3231 0.3271 0.4007 0.3369 0.3006 0.3079 0.1569 0.2950 0.7620 0.6448 0.9301 0.8681 0.3629 1.0369 1.5465 1.1694 0.4492 0.6832 0.6032 0.5820 0.6506 0.8709 1.3180 0.7862 0.7190 0.9702 1.4516 1.3266 0.7287 1.8174 1.8419 1.5807 1.1642 0.7517 1.6433 1.0551 1.7418 1.1307 1.8253 1.8408 1.1604 0.9950 1.1287 1.5137 1.7191 1.1901 1.1968 1.1867 1.1903 1.4893 1.2693 1.2715 1.3486 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