Gaussian 09 GINC-KIMIK2024 CBGUSER 000174075 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1854999999998 0 1 AuxInfo=1/0/N:22,8,9,10,17,19,11,12,15,14,18,16,13,20,21,6,5,7,4,1,3,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:40O1OO1NNN2NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s9;s4s10;s1s4;s13;s14;s5s15;s14;s6s16;s17s18;s5s6s7;s2s3s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s19;s5;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14878.inp" -scrdir="/scratch/" chk=000174075.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174075 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 22 22 22 13 21 22 21 11 12 13 16 20 36 18 20 20 21 37 9 10 23 24 11 25 26 12 27 28 29 30 31 32 14 15 17 16 33 18 19 34 19 35 38 39 40 1.2301 1.3702 1.4325 1.2247 1.469 1.4631 1.3966 1.3714 1.3672 1.0112 1.3759 1.3142 1.3706 1.3958 1.017 1.5291 1.5288 1.0969 1.0956 1.5263 1.0972 1.0954 1.5268 1.0956 1.0972 1.0946 1.0959 1.0975 1.0895 1.4683 1.3969 1.3949 1.3952 1.0847 1.3921 1.4005 1.0877 1.4051 1.0852 1.0942 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 11 11 12 16 16 20 18 20 20 21 9 9 9 10 10 23 8 8 8 11 11 25 8 8 8 12 12 27 4 4 4 9 9 29 4 4 4 10 10 31 1 1 4 13 13 15 14 14 16 5 5 15 14 14 19 6 6 16 17 17 18 5 5 6 2 2 3 2 2 2 38 38 39 2 4 4 4 5 5 5 6 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 20 20 20 21 21 21 22 22 22 22 22 22 22 12 13 13 20 36 36 20 21 37 37 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 4 14 14 15 17 17 16 33 33 15 18 18 19 34 34 16 19 19 18 35 35 6 7 7 3 7 7 38 39 40 39 40 40 116.0861 114.6723 125.6382 119.6435 107.7755 126.1271 126.0974 105.0463 127.3317 116.2048 116.4635 111.1167 109.4171 109.8458 109.4385 109.8408 107.0929 111.1109 109.0471 109.9687 109.3927 109.956 107.2789 111.3346 109.7352 109.1315 109.9237 109.3628 107.2591 110.5096 109.334 107.6611 110.3481 110.9603 107.945 110.6473 106.7608 114.9125 109.7931 108.2894 106.2776 125.6661 116.1919 118.1399 119.1547 119.2973 121.5481 116.591 122.0137 121.3953 132.2772 104.3869 123.3359 120.8611 120.3093 118.8296 110.8334 130.0037 119.1628 118.5011 120.4478 121.0511 111.9579 120.3594 127.6826 123.2951 109.2992 127.4057 110.2236 108.0825 110.2275 108.7205 110.7794 108.738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 20 20 36 36 16 16 36 36 20 20 18 18 21 21 37 37 20 20 37 37 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 4 4 13 13 17 17 13 13 15 15 14 14 33 33 5 5 15 15 14 14 34 34 6 6 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 20 18 18 20 20 20 20 20 20 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 38 39 40 9 29 30 9 29 30 10 31 32 10 31 32 1 14 1 14 15 18 15 18 6 7 6 7 16 19 5 7 5 6 5 6 2 3 2 3 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 17 15 17 16 33 16 33 19 34 19 34 5 18 5 18 6 19 6 19 18 35 18 35 17 35 17 35 0.0011 -179.9947 -61.3001 -179.9917 61.2933 -56.725 -178.3726 64.6022 125.7643 4.1167 -112.9084 56.4019 -63.0313 179.4113 -125.9257 114.641 -2.9164 -0.0003 179.4533 -177.3975 2.0561 -179.9981 -0.0011 0.0243 -179.9787 0.0007 -179.8953 179.9784 0.0823 -0.0006 -179.9936 -0.0001 179.8866 179.9997 0.1215 -0.041 -179.9192 179.9911 -0.0045 0.0318 -179.9637 -53.3048 67.3484 -175.2792 67.6525 -171.6943 -54.3219 -175.0541 -54.401 62.9715 53.0331 174.9566 -67.78 -67.9116 54.0119 171.2753 174.7854 -63.2912 53.9722 53.9415 174.9883 -65.4102 -66.5075 54.5393 174.1407 175.9232 -63.0299 56.5715 -53.4445 64.1448 179.7829 -175.2586 -57.6693 57.9688 67.2329 -175.1778 -59.5397 -90.5079 89.4977 89.9869 -90.0075 -179.9897 -0.0523 0.0046 179.942 179.9837 0.0146 -0.0106 -179.9796 -179.9989 0.0046 0.0633 -179.9332 0.0011 179.9949 179.9984 -0.0077 0.0073 -179.9869 179.9768 -0.0174 179.9941 -0.0118 0.0016 179.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11339 LenP2D= 35860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.74D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00382 0.00570 0.00612 0.00631 0.00937 0.01072 0.01371 0.01559 0.01866 0.01934 0.02059 0.02068 0.02089 0.02115 0.02150 0.02175 0.02259 0.02331 0.02359 0.02690 0.02815 0.03166 0.03401 0.04086 0.04292 0.04363 0.04505 0.04651 0.04943 0.05059 0.05574 0.05925 0.06170 0.06768 0.06939 0.07959 0.08001 0.08131 0.08354 0.09183 0.09334 0.09568 0.10195 0.10719 0.12020 0.12142 0.13642 0.14612 0.15449 0.15746 0.15914 0.15986 0.16029 0.16230 0.16289 0.16604 0.20392 0.21828 0.22369 0.22535 0.23167 0.23732 0.24301 0.24609 0.24984 0.25563 0.25654 0.26811 0.27898 0.28407 0.28681 0.29766 0.30330 0.32553 0.33424 0.33911 0.34007 0.34025 0.34078 0.34124 0.34179 0.34201 0.34207 0.34306 0.34323 0.34400 0.34539 0.34970 0.35133 0.35357 0.35418 0.35540 0.37013 0.37354 0.39904 0.41874 0.42780 0.43568 0.44352 0.44937 0.45653 0.45825 0.46009 0.46229 0.46967 0.48745 0.49483 0.51056 0.53142 0.58341 0.70467 0.88421 0.91602 RFO step: Lambda=-3.01241818D-08. 1 2 0.00074554 0.00000053 0.00000051 0.00000006 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 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 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 2.41381 2.62936 2.79922 2.38558 2.80238 2.80046 2.63933 2.65782 2.62808 1.93510 2.67175 2.53928 2.64252 2.61694 1.93152 2.92287 2.92057 2.09818 2.09047 2.92044 2.09219 2.09161 2.93078 2.09249 2.09363 2.08143 2.09843 2.09953 2.07882 2.85193 2.67587 2.70401 2.65154 2.06738 2.72269 2.66111 2.06978 2.66898 2.06667 2.08358 2.07577 2.08348 2.00947 1.99866 2.07001 2.19094 1.85757 2.27618 2.14941 1.81187 2.17227 2.02807 2.08284 1.92455 1.90807 1.93111 1.90806 1.92609 1.86486 1.93064 1.91913 1.93217 1.90174 1.90507 1.87396 1.94461 1.93334 1.91279 1.89769 1.89950 1.87424 1.95070 1.87374 1.88479 1.93899 1.91116 1.90294 1.93636 1.90364 1.91029 1.90672 1.92120 1.88479 2.11928 2.09238 2.07085 2.04574 2.12742 2.10408 2.04637 2.08491 2.15151 2.31233 1.83052 2.14025 2.12744 2.07485 2.08003 1.92904 2.26689 2.08711 2.06056 2.12084 2.10171 1.99578 2.14250 2.14490 2.18354 1.90924 2.19041 1.92381 1.82454 1.92404 1.93965 1.91078 1.93980 0.00041 -3.14120 -1.06230 3.13512 1.04907 -0.95779 -3.08821 1.14540 1.96512 -0.16530 -2.21487 0.94574 -1.15536 3.06924 -1.95962 2.22248 0.16389 -0.13850 2.96344 2.75810 -0.42315 3.12766 0.00012 -0.00774 -3.13528 0.00025 -3.14059 3.13621 -0.00463 0.00057 -3.12235 -0.00051 3.14033 -0.00432 3.13809 3.13479 -0.00599 3.14015 -0.00145 0.00112 -3.14049 -0.95315 1.14817 -3.06721 1.14507 -3.03680 -0.96899 -3.08894 -0.98762 1.08018 0.95655 3.07149 -1.14678 -1.14168 0.97327 3.03818 3.09529 -1.07296 0.99196 0.94524 3.03774 -1.14250 -1.16643 0.92607 3.02902 3.07528 -1.11540 0.98755 -0.93822 1.16104 -3.05533 -3.07384 -0.97457 1.09224 1.17289 -3.01102 -0.94421 -0.65999 2.36522 2.52063 -0.73735 3.06137 -0.05120 0.03452 -3.07805 -3.04038 0.05627 -0.01900 3.07766 3.13447 -0.02325 -0.03735 3.08812 -0.00043 3.12468 -3.12972 -0.00461 -0.00957 3.11836 -3.10610 0.02184 -3.14076 0.01434 0.02095 -3.10714 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 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0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00003 -0.00004 -0.00007 -0.00008 -0.00006 -0.00009 -0.00010 -0.00006 -0.00009 -0.00010 0.00000 0.00000 0.00003 0.00003 0.00015 0.00006 0.00015 0.00005 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00012 0.00009 -0.00003 -0.00017 -0.00010 -0.00008 -0.00002 -0.00010 0.00010 -0.00013 0.00007 0.00021 0.00000 0.00013 -0.00007 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00008 -0.00008 0.00006 -0.00002 0.00000 -0.00006 -0.00002 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00006 0.00002 -0.00011 -0.00002 -0.00008 0.00011 0.00001 0.00004 0.00005 -0.00009 -0.00005 0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00006 -0.00004 0.00004 0.00003 -0.00008 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00006 -0.00001 0.00006 -0.00005 -0.00002 -0.00004 0.00003 -0.00001 -0.00004 -0.00002 0.00004 -0.00001 0.00004 0.00004 -0.00007 0.00006 -0.00007 0.00002 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00012 0.00012 -0.00001 -0.00005 0.00006 -0.00005 0.00000 0.00005 -0.00004 -0.00002 0.00006 -0.00045 -0.00047 -0.00216 -0.00209 -0.00219 0.00032 0.00035 0.00036 0.00013 0.00017 0.00018 -0.00014 -0.00014 -0.00009 0.00003 0.00004 0.00008 0.00009 0.00016 -0.00009 -0.00002 0.00022 0.00016 -0.00038 -0.00044 -0.00018 -0.00021 0.00037 0.00034 0.00000 -0.00008 0.00011 0.00014 0.00025 0.00022 0.00003 0.00000 -0.00034 -0.00036 -0.00012 -0.00014 -0.00002 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00015 0.00015 0.00016 0.00014 0.00014 0.00015 0.00013 0.00014 0.00014 -0.00019 -0.00020 -0.00029 -0.00020 -0.00020 -0.00030 -0.00016 -0.00017 -0.00026 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00011 -0.00017 -0.00004 -0.00024 -0.00011 0.00025 0.00011 0.00012 -0.00001 -0.00021 -0.00017 -0.00007 -0.00002 -0.00012 -0.00004 0.00003 0.00010 -0.00010 -0.00004 -0.00016 -0.00009 -0.00007 0.00007 -0.00011 0.00003 0.00022 0.00009 0.00014 0.00001 2.41377 2.62935 2.79923 2.38556 2.80235 2.80049 2.63941 2.65773 2.62815 1.93508 2.67175 2.53922 2.64249 2.61699 1.93151 2.92284 2.92056 2.09818 2.09047 2.92046 2.09220 2.09162 2.93075 2.09249 2.09363 2.08144 2.09844 2.09954 2.07881 2.85194 2.67582 2.70405 2.65158 2.06738 2.72269 2.66109 2.06978 2.66898 2.06667 2.08359 2.07577 2.08347 2.00943 1.99871 2.07003 2.19083 1.85755 2.27610 2.14952 1.81187 2.17231 2.02811 2.08276 1.92450 1.90810 1.93110 1.90806 1.92613 1.86485 1.93071 1.91909 1.93220 1.90177 1.90499 1.87395 1.94457 1.93338 1.91278 1.89769 1.89952 1.87423 1.95076 1.87373 1.88485 1.93894 1.91114 1.90291 1.93640 1.90364 1.91025 1.90670 1.92124 1.88478 2.11932 2.09241 2.07078 2.04581 2.12735 2.10410 2.04638 2.08496 2.15146 2.31235 1.83055 2.14021 2.12742 2.07481 2.08010 1.92902 2.26688 2.08714 2.06055 2.12086 2.10170 1.99578 2.14238 2.14502 2.18353 1.90918 2.19048 1.92376 1.82454 1.92409 1.93961 1.91076 1.93986 -0.00004 3.14152 -1.06446 3.13303 1.04688 -0.95747 -3.08786 1.14577 1.96526 -0.16513 -2.21469 0.94559 -1.15549 3.06915 -1.95959 2.22251 0.16397 -0.13841 2.96360 2.75801 -0.42317 3.12788 0.00028 -0.00812 -3.13572 0.00008 -3.14080 3.13658 -0.00429 0.00057 -3.12242 -0.00040 3.14047 -0.00407 3.13830 3.13482 -0.00599 3.13981 -0.00181 0.00100 -3.14062 -0.95317 1.14819 -3.06720 1.14504 -3.03679 -0.96900 -3.08897 -0.98761 1.08018 0.95670 3.07164 -1.14663 -1.14153 0.97341 3.03833 3.09542 -1.07282 0.99210 0.94504 3.03754 -1.14279 -1.16663 0.92587 3.02873 3.07512 -1.11557 0.98729 -0.93831 1.16095 -3.05542 -3.07395 -0.97469 1.09212 1.17278 -3.01114 -0.94433 -0.66017 2.36518 2.52038 -0.73745 3.06162 -0.05109 0.03464 -3.07807 -3.04060 0.05610 -0.01907 3.07763 3.13435 -0.02329 -0.03732 3.08822 -0.00053 3.12464 -3.12988 -0.00470 -0.00964 3.11843 -3.10621 0.02187 -3.14053 0.01443 0.02109 -3.10713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.004454 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.757226e-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 R41 R42 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 22 22 22 13 21 22 21 11 12 13 16 20 36 18 20 20 21 37 9 10 23 24 11 25 26 12 27 28 29 30 31 32 14 15 17 16 33 18 19 34 19 35 38 39 40 1.2773 1.3914 1.4813 1.2624 1.483 1.4819 1.3967 1.4065 1.3907 1.024 1.4138 1.3437 1.3984 1.3848 1.0221 1.5467 1.5455 1.1103 1.1062 1.5454 1.1071 1.1068 1.5509 1.1073 1.1079 1.1014 1.1104 1.111 1.1001 1.5092 1.416 1.4309 1.4031 1.094 1.4408 1.4082 1.0953 1.4124 1.0936 1.1026 1.0985 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 11 11 12 16 16 20 18 20 20 21 9 9 9 10 10 23 8 8 8 11 11 25 8 8 8 12 12 27 4 4 4 9 9 29 4 4 4 10 10 31 1 1 4 13 13 15 14 14 16 5 5 15 14 14 19 6 6 16 17 17 18 5 5 6 2 2 3 2 2 2 38 38 39 2 4 4 4 5 5 5 6 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 20 20 20 21 21 21 22 22 22 22 22 22 22 12 13 13 20 36 36 20 21 37 37 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 4 14 14 15 17 17 16 33 33 15 18 18 19 34 34 16 19 19 18 35 35 6 7 7 3 7 7 38 39 40 39 40 40 115.1343 114.5146 118.6027 125.5318 106.431 130.4158 123.1523 103.8123 124.462 116.1996 119.3382 110.2686 109.3242 110.6444 109.3239 110.357 106.8485 110.6177 109.9581 110.705 108.9617 109.1524 107.3697 111.4179 110.7723 109.5946 108.7295 108.8336 107.3859 111.7667 107.3576 107.9905 111.0962 109.5013 109.0305 110.9455 109.0707 109.4515 109.247 110.0766 107.9907 121.4255 119.8843 118.6512 117.2125 121.8922 120.5549 117.2483 119.4568 123.2726 132.4869 104.8809 122.6274 121.8934 118.8804 119.1769 110.526 129.8833 119.5825 118.0611 121.515 120.4192 114.3499 122.7563 122.8938 125.1074 109.3911 125.5015 110.2263 104.5386 110.2393 111.134 109.4797 111.1424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 21 21 21 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 20 20 36 36 16 16 36 36 20 20 18 18 21 21 37 37 20 20 37 37 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 4 4 13 13 17 17 13 13 15 15 14 14 33 33 5 5 15 15 14 14 34 34 6 6 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 21 21 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 20 18 18 20 20 20 20 20 20 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 38 39 40 9 29 30 9 29 30 10 31 32 10 31 32 1 14 1 14 15 18 15 18 6 7 6 7 16 19 5 7 5 6 5 6 2 3 2 3 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 17 15 17 16 33 16 33 19 34 19 34 5 18 5 18 6 19 6 19 18 35 18 35 17 35 17 0.0233 180.0226 -60.8653 179.6291 60.1071 -54.8774 -176.9414 65.6269 112.5932 -9.4709 -126.9026 54.1867 -66.197 175.8548 -112.2778 127.3384 9.3902 -7.9356 169.7924 158.0273 -24.2447 179.2015 0.0068 -0.4435 -179.6383 0.0145 -179.9425 179.6917 -0.2653 0.0325 -178.8973 -0.029 179.9279 -0.2474 179.7993 179.6101 -0.3433 179.9174 -0.0834 0.0641 -179.9366 -54.6113 65.7852 -175.7384 65.6079 -173.9957 -55.5193 -176.983 -56.5866 61.8898 54.8062 175.9835 -65.7059 -65.4132 55.7641 174.0748 177.3469 -61.4758 56.8348 54.1581 174.0497 -65.4602 -66.8314 53.0602 173.5503 176.2008 -63.9076 56.5825 -53.7562 66.5229 -175.0575 -176.118 -55.8389 62.5807 67.2019 -172.519 -54.0994 -37.8148 135.5171 144.4212 -42.2468 175.4038 -2.9335 1.9778 -176.3595 -174.2011 3.2239 -1.0884 176.3367 179.5919 -1.3322 -2.1397 176.9362 -0.0247 179.031 -179.3197 -0.264 -0.5486 178.6688 -177.9662 1.2511 -179.9521 0.8216 1.2004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1854999999998 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7.025415 9.110060 2.850569 3.398381 2.185334 2.798647 1.111026 3.301502 3.722951 5.026638 5.853338 3.485220 5.718735 4.646630 7.743318 10.016288 12.394616 2.683344 3.858111 4.082763 4.212977 2.475838 3.091199 3.777738 2.622650 0.000000 3.912953 9.633933 8.226267 2.119443 5.624450 5.600296 7.527269 3.509156 3.944516 2.187866 3.428929 1.100062 2.667735 2.551834 3.618017 4.339413 2.501448 4.323677 3.525693 6.189629 8.375008 10.719616 3.851792 4.351963 4.175446 4.989139 2.527125 2.474490 4.205835 3.772549 1.788714 0.000000 2.650255 7.103527 5.099381 3.929953 2.956044 4.547303 5.403970 6.201767 5.628793 5.321606 4.981883 4.636610 2.673310 2.173835 1.094008 2.202260 3.458125 3.500699 3.987780 4.230789 5.712273 7.854124 6.973804 6.854939 5.110272 6.562962 6.105693 4.752012 4.803888 5.862098 5.561665 4.213153 0.000000 3.880551 9.178442 8.009482 2.820216 5.253826 4.704571 6.939080 5.264241 5.249399 4.323998 4.065220 2.798952 2.776708 2.181975 3.452813 3.880644 1.095279 3.412365 2.164831 5.567839 7.971961 10.396486 5.344418 6.288459 5.606347 6.134568 4.736063 4.705343 4.480613 4.104806 2.788394 2.383573 4.344852 0.000000 5.728427 7.535031 6.951526 5.154150 4.436563 2.876215 5.284674 7.475704 7.602976 6.265670 6.513219 4.917547 4.754885 3.477764 3.988271 3.462603 2.188398 2.180583 1.093632 4.104091 6.544674 8.907761 7.609652 8.405145 7.812995 8.558318 6.433622 6.449214 6.859158 6.617722 4.968118 4.083377 5.080687 2.514019 0.000000 5.612650 4.080881 2.095939 6.685450 1.024009 3.256754 2.726018 8.903133 8.561545 7.753326 7.913584 7.043611 5.493606 4.385821 3.028825 2.212282 4.992332 3.267008 4.570782 2.130798 2.694302 4.820086 9.651192 9.498660 8.037380 9.548416 8.275726 7.124849 7.800976 8.701936 7.880470 6.270906 3.047991 6.084688 5.446788 0.000000 8.498167 2.385118 3.246428 9.013191 3.335426 2.588019 1.022115 11.294727 11.253210 9.930469 10.423245 9.001455 8.031684 6.576081 5.691277 4.298563 6.338727 3.923565 5.147801 2.064507 2.085544 3.863664 11.823319 11.984394 10.970466 12.297702 10.152032 9.537267 10.493696 10.952239 9.538150 8.007298 6.267489 7.289035 5.349578 3.728212 0.000000 10.361193 2.130539 2.753688 11.356766 5.351801 6.317751 3.984702 13.286090 13.111890 12.015467 12.619071 11.491704 10.242334 9.073654 7.770562 6.741762 9.434733 7.217970 8.619277 5.106087 2.721688 1.102582 14.081089 13.725905 12.491813 14.119792 12.327562 11.275448 12.546812 13.422466 12.314169 10.589562 7.748886 10.513874 9.161510 4.786013 4.347798 0.000000 11.418723 2.053706 3.827761 12.407390 6.229919 6.710618 4.318976 14.526030 14.346965 13.223625 13.710514 12.546380 11.270119 10.003707 8.774537 7.602805 10.176483 7.825184 9.194058 5.656954 3.302894 1.098451 15.246682 15.050774 13.807301 15.360834 13.515996 12.575790 13.623468 14.433682 13.276003 11.607518 8.890074 11.222680 9.576325 5.844637 4.319140 1.815386 0.000000 10.190021 2.130662 2.743904 11.437383 5.341172 6.314488 3.981308 13.644502 13.300605 12.451201 12.647871 11.762160 10.208232 9.062747 7.755051 6.731674 9.423810 7.211647 8.609140 5.100360 2.716343 1.102530 14.405588 14.182392 12.709545 14.263821 12.877129 11.772314 12.446036 13.419649 12.546551 10.913540 7.719691 10.495183 9.147359 4.770404 4.346722 1.800560 1.815435 0.000000 0.8392177 0.0933250 0.0903248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11148 LenP2D= 35201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1025.27685242988 -1024.35220088777 0.924651542112 -1025.22661434307 -0.874413455300 -1025.69103379784 -0.464419454772 -1025.69287487760 -0.001841079760 -1025.77381402462 -0.080939147021 -1025.77753252173 -0.003718497107 -1025.77820203117 -0.000669509440 -1025.77833537927 -0.000133348095 -1025.77835010996 -0.000014730692 -1025.77847033841 -0.000120228454 -1025.77846495299 0.000005385421 -1025.77847135779 -0.000006404803 -1025.77847147066 -0.000000112869 -1025.77847152033 -0.000000049672 -1025.77847153148 -0.000000011151 -1025.77847153204 -0.000000000555 -1025.77847153215 -0.000000000111 -1025.77847153211 0.000000000040 -1025.77847153 19 1.022529276993e+03 -5.841018746365e+03 2.069417901375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.73530592e-02 -2.82163753e+00 6.34422684e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033477878 0.039217393 0.041292658 0.006697958 -0.022873491 0.029671326 -0.002021878 0.021720450 -0.027095449 -0.022069386 0.005593920 0.004411128 -0.000090728 -0.027024455 0.032651938 -0.024102247 0.014534311 -0.024944320 -0.015584489 -0.014180833 0.012139414 0.001431188 -0.003686099 0.000776333 0.001318377 -0.003521051 0.000508452 0.002619982 -0.004739853 -0.000807460 -0.005122001 0.007156627 0.006705554 0.007372839 -0.009327658 -0.008860763 0.007490320 -0.025129595 -0.021453043 -0.003492156 -0.018621624 -0.000790013 -0.004966549 -0.004392289 0.004540085 0.026631074 -0.005360513 0.016391278 -0.010782817 0.010655717 -0.014739274 0.012201812 0.022916238 -0.024519913 -0.000696945 0.005336265 -0.005227563 -0.012370074 0.007027190 -0.011661372 0.013734777 0.000644908 0.003239034 -0.017325778 0.000929303 -0.005989678 0.003847467 0.000782657 -0.007186894 0.002500010 -0.006777617 0.001109269 -0.002248261 0.000315418 0.006413145 0.007317689 0.000961430 0.001003332 -0.003503457 -0.003966663 -0.005442360 -0.004618591 -0.001055611 0.005825051 -0.001709104 0.005985654 0.003338290 0.006639397 0.001314750 -0.007454726 0.003760733 -0.001315274 -0.010532336 -0.005573059 0.008047777 0.004721102 0.004731064 -0.003132991 0.004936817 0.004384517 0.002353240 -0.001669476 -0.003934246 0.002646858 -0.004046339 0.001873756 -0.003625524 0.005585425 -0.005698801 -0.003215903 0.002526934 -0.002116982 0.006257786 -0.003662008 0.001081228 -0.004357171 0.005599623 -0.001084519 0.001906321 -0.007303203 0.041292658 0.012287026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.82717060532 -1025.82717674881 -0.000006143488 -1025.82717664961 0.000000099196 -1025.82717676703 -0.000000117418 -1025.82717677268 -0.000000005650 -1025.82717677433 -0.000000001645 -1025.82717677441 -0.000000000088 -1025.82717677443 -0.000000000020 -1025.82717677 8 1.021026940996e+03 -5.785671170107e+03 2.042667680902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829203 -18.778525 -18.717277 -14.073639 -14.056112 -14.021130 -13.996369 -10.078275 -10.017926 -9.987271 -9.967935 -9.949905 -9.935248 -9.931853 -9.919934 -9.915721 -9.912108 -9.907223 -9.906894 -9.898683 -9.896322 -9.893364 -1.039975 -0.964401 -0.950644 -0.930189 -0.885911 -0.845906 -0.817025 -0.774219 -0.723040 -0.702643 -0.688636 -0.681249 -0.668488 -0.620294 -0.599873 -0.580835 -0.570177 -0.569027 -0.548892 -0.524875 -0.517389 -0.499346 -0.491154 -0.472250 -0.453948 -0.453040 -0.429455 -0.418403 -0.417351 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15.956710 15.958550 15.953514 15.953295 15.958291 15.958006 15.954251 15.953974 15.954469 15.955165 15.957834 15.958484 15.957884 2.405551 2.223199 2.408368 2.393350 2.069756 2.025941 2.089469 1.570965 1.484083 1.696985 1.478658 1.664025 1.755789 1.693077 1.719514 1.558644 1.517455 1.559656 1.698788 1.452078 1.699179 1.529933 1.541428 1.381792 1.341255 1.592062 1.799676 1.227359 1.358027 1.508853 1.403138 1.296820 1.631643 1.256801 1.303410 1.290699 1.285780 1.349189 1.757974 1.189023 1.966379 1.670406 1.505416 1.540638 1.466488 1.237451 1.420172 1.279885 1.422979 1.394877 2.226162 1.587268 2.462672 1.897276 1.431018 1.855206 1.839977 2.221115 1.938722 2.038900 1.720403 2.138816 2.146861 2.080618 1.513113 1.505198 1.159632 1.494750 1.306372 1.340826 1.144171 1.225662 1.317009 1.681858 1.997263 1.577741 1.755051 1.254612 1.340644 1.513509 1.113912 1.463936 1.317314 1.537783 1.560843 1.652430 1.396957 1.310635 1.755895 1.460617 1.692483 1.324833 1.171787 1.441268 1.154886 1.546531 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4.110276 3.704528 5.084649 5.308838 5.184459 57.405274 57.398757 57.401826 57.415511 57.391073 57.409328 57.411512 57.407526 57.399228 57.402189 57.387152 57.371831 57.388298 57.398989 57.382874 80.074839 80.072626 80.073032 80.068121 105.847615 105.845758 105.844298 1.021026940996D+03 PT19821.400S 2017-09-15T23:04:43.000+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 O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.239474 -0.282167 -0.188835 -0.095969 -0.470365 0.005747 -0.393224 -0.418665 -0.384263 -0.383358 -0.389494 -0.396927 0.039055 0.377613 -0.548516 0.316575 -0.388222 -0.006756 -0.326254 0.120404 0.245898 -0.506495 0.199573 0.225377 0.214504 0.209693 0.206631 0.203895 0.258003 0.214514 0.210627 0.262707 0.251859 0.247116 0.253766 0.304845 0.325245 0.245688 0.235013 0.244633 0.00000 -14.02113 -13.99637 -10.07828 -10.01793 -9.98727 -9.96794 -9.94991 -9.93525 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31.52272 31.55966 41.48240 41.50032 41.57886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13252 0.85921 0.96943 0.87436 1.29735 1.04821 1.03015 0.45779 0.38635 0.23438 1.13237 0.85935 0.95026 0.88239 0.98578 1.20405 1.23479 0.18315 0.41408 0.44123 1.13251 0.85922 0.97090 0.86034 1.24532 1.07632 1.06568 0.42471 0.32180 0.33934 1.15922 0.83108 0.81960 0.70677 0.95258 1.17021 0.94689 0.06735 0.44051 0.04173 1.15912 0.83111 0.82798 0.73737 0.97115 1.06991 1.08758 0.13317 0.31171 0.34349 1.15977 0.83031 0.88300 0.76692 0.92042 1.00623 0.99259 -0.02004 0.25690 0.28777 1.15905 0.83125 0.82501 0.69950 0.97012 1.07388 1.10925 0.13651 0.25238 0.31968 1.17430 0.81429 0.72347 0.62193 0.87174 0.91995 0.86277 0.11740 0.22007 0.07545 1.17429 0.81426 0.72444 0.61781 0.91571 0.87486 0.86908 0.18009 0.12019 0.09134 1.17430 0.81424 0.72446 0.62042 0.87630 0.86961 0.91111 0.09649 0.11422 0.17739 1.17430 0.81424 0.73153 0.63572 0.79212 0.90097 0.94642 0.08087 0.12896 0.18604 1.17432 0.81423 0.73180 0.64763 0.96553 0.90582 0.76321 0.19653 0.13322 0.06541 1.17452 0.81396 0.78542 0.27567 0.87932 0.75781 0.85456 0.09445 0.19468 0.04699 1.17434 0.81395 0.75209 0.44348 0.89742 0.86078 0.84680 -0.10810 -0.06349 0.06534 1.17432 0.81401 0.74445 0.58361 0.89903 0.87859 0.85508 0.12792 0.25158 0.20620 1.17431 0.81394 0.75937 0.30534 0.84888 0.87581 0.87670 -0.10862 0.03336 0.07724 1.17437 0.81404 0.74908 0.55479 0.93536 0.85669 0.82340 0.14329 0.11629 0.17631 1.17434 0.81394 0.76069 0.42367 0.87563 0.87067 0.84956 -0.06808 0.12304 0.16413 1.17435 0.81408 0.74904 0.55237 0.90732 0.87540 0.84013 0.02173 0.20153 0.21865 1.17430 0.81428 0.77665 0.19644 0.83687 0.86628 0.86066 -0.03316 0.19449 0.19898 1.17448 0.81430 0.79811 0.13895 0.81743 0.83577 0.82261 0.06164 0.11782 0.12955 1.17438 0.81432 0.75280 0.67449 0.84709 0.86332 0.91671 0.14313 0.13870 0.16479 0.51290 0.29780 0.51505 0.26325 0.51193 0.26828 0.51329 0.28479 0.51306 0.28431 0.51214 0.28080 0.50767 0.23046 0.51377 0.28057 0.51342 0.28560 0.51472 0.23139 0.50942 0.21383 0.51648 0.23257 0.51308 0.23731 0.46955 0.15758 0.47910 0.15345 0.50996 0.24360 0.51243 0.24762 0.50983 0.24269 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 O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289741 -0.287447 -0.296135 -0.135930 -0.472570 -0.083875 -0.376616 -0.401369 -0.382070 -0.378540 -0.391174 -0.397708 0.122619 0.317399 -0.534793 0.343661 -0.343624 0.012402 -0.354610 0.114211 0.289330 -0.489724 0.189300 0.221696 0.219786 0.201919 0.202631 0.207058 0.261872 0.205660 0.200987 0.253885 0.276752 0.250953 0.249605 0.372870 0.367455 0.246446 0.239948 0.247481 0.00000 -8.46504003e-01 -6.23273111e-01 -1.09680308e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1516 -1.5842 -2.7878 3.8615 -78.0661 -128.4558 -137.6345 5.6088 -15.1503 0.2918 36.6527 -13.7370 -22.9157 5.6088 -15.1503 0.2918 -225.9659 53.1410 -33.5644 7.4555 -35.9012 0.3434 -16.3176 21.9407 -9.1114 0.1448 -10095.3683 -1037.5523 -948.1838 707.5243 -26.7897 339.8125 89.5476 225.9008 108.2162 -2302.6027 -2372.1953 -320.9516 8.9166 95.6283 114.4645 0 -1025.8271768 6.899E-9 1.564E-5 27.2503998,-10.2131557,-17.0372441,4.170002,-11.2638675,0.2169404 C01 [X(C15H18N4O3)] -0.846504 -0.6232731 -1.0968031 @ -0.000001046 0.000015618 -0.000003485 -0.000001730 -0.000006516 -0.000019730 -0.000010526 0.000004432 -0.000000130 0.000009000 0.000020866 -0.000004918 -0.000005667 0.000005291 0.000034545 0.000021168 -0.000012230 -0.000015939 0.000040079 -0.000011909 -0.000010588 -0.000001055 0.000000032 0.000015304 -0.000003140 0.000011340 -0.000009371 0.000001662 0.000004598 0.000005346 -0.000005520 0.000010037 -0.000005578 0.000005472 -0.000020918 0.000003955 -0.000007443 0.000011118 0.000010171 -0.000018931 -0.000012991 0.000007618 0.000029918 0.000019351 -0.000004573 -0.000080685 -0.000025589 -0.000001112 -0.000005149 0.000015554 -0.000031422 -0.000000438 -0.000000910 -0.000014933 0.000006431 -0.000006859 -0.000011424 -0.000007549 0.000034539 -0.000044984 0.000001756 -0.000017299 0.000047569 0.000003103 0.000002813 0.000014572 -0.000000222 -0.000003411 0.000002789 0.000003951 -0.000000023 0.000019936 0.000003866 0.000011313 0.000012660 0.000001962 0.000019255 0.000011402 -0.000001861 -0.000017153 0.000009499 0.000002274 -0.000005966 0.000016207 0.000002618 0.000018086 0.000000539 0.000005174 0.000012848 -0.000004883 -0.000000201 -0.000008374 -0.000008734 -0.000000095 -0.000005686 -0.000003533 -0.000001999 0.000011187 0.000007722 0.000000233 -0.000007427 -0.000013922 -0.000007648 -0.000014925 -0.000024507 0.000021235 -0.000004904 -0.000010626 -0.000003931 -0.000023282 -0.000005933 -0.000002115 -0.000008416 0.000016976 0.000002018 -0.000009500 0.000006159 0.000005033 -0.000003990 0.000007357 284.1854999999998 AuxInfo=1/0/N:22,8,9,10,17,19,11,12,15,14,18,16,13,20,21,6,5,7,4,1,3,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:40O1OO1NNN2NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s9;s4s10;s1s4;s13;s14;s5s15;s14;s6s16;s17s18;s5s6s7;s2s3s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s19;s5;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000174075 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1854999999998 0 1 AuxInfo=1/0/N:22,8,9,10,17,19,11,12,15,14,18,16,13,20,21,6,5,7,4,1,3,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:40O1OO1NNN2NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s9;s4s10;s1s4;s13;s14;s5s15;s14;s6s16;s17s18;s5s6s7;s2s3s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s19;s5;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20924.inp" -scrdir="/scratch/" chk=000174075-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000174075 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000450 0.000078 0.081920 0.027208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516467e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1696.1494040660 256 600 256 80 80 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 40 40 40 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 0 284.1854999999998 AuxInfo=1/0/N:22,8,9,10,17,19,11,12,15,14,18,16,13,20,21,6,5,7,4,1,3,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:40O1OO1NNN2NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s9;s4s10;s1s4;s13;s14;s5s15;s14;s6s16;s17s18;s5s6s7;s2s3s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s19;s5;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.590696 0.000000 7.664222 2.355840 0.000000 2.332938 10.463286 8.772556 0.000000 5.364293 4.295688 2.757023 6.192305 0.000000 6.374532 4.663580 4.253344 6.599446 2.297981 0.000000 7.743289 2.265657 2.354108 8.406946 2.448260 2.408722 0.000000 4.772152 12.650029 10.907826 2.937205 8.511622 8.970894 10.686733 0.000000 3.749833 12.494234 10.608911 2.507439 8.253195 8.948138 10.570962 1.546716 0.000000 4.474875 11.335297 9.710515 2.498933 7.301032 7.644503 9.361270 1.545498 2.537143 0.000000 2.785578 11.798578 10.005244 1.482956 7.505377 8.027140 9.786063 2.542463 1.545431 2.943247 0.000000 3.691835 10.581221 9.060006 1.481939 6.459741 6.567398 8.485035 2.558207 2.963972 1.550904 2.493797 0.000000 1.277330 9.354264 7.589367 1.396673 5.059679 5.726700 7.358866 4.162553 3.512793 3.570618 2.476482 2.559798 0.000000 2.414573 8.034629 6.452005 2.499923 3.778908 4.224679 5.956098 5.178890 4.837697 4.199264 3.854009 3.030716 1.509178 0.000000 2.900072 6.865996 5.119302 3.686063 2.571519 3.678484 4.934655 6.151484 5.749058 5.120045 4.944057 4.208352 2.497434 1.416011 0.000000 4.250163 5.627740 4.153196 4.860251 1.406456 2.345905 3.585179 7.290973 7.041204 6.106294 6.208325 5.141384 3.774876 2.406910 1.403131 0.000000 3.611316 8.140196 6.917560 3.063799 4.161041 3.782353 5.920831 5.640860 5.550334 4.561535 4.451181 3.160553 2.570389 1.430901 2.472374 2.786221 0.000000 5.052592 5.775396 4.849773 5.192858 2.257162 1.413831 3.527721 7.639002 7.565214 6.372318 6.615159 5.233710 4.334601 2.828793 2.494922 1.440785 2.418467 0.000000 4.795006 7.140580 6.253676 4.450405 3.597364 2.560184 4.877875 6.901919 6.911864 5.689633 5.856772 4.376331 3.867025 2.481874 2.894946 2.465726 1.408197 1.412363 0.000000 6.451573 3.610771 2.911900 7.026814 1.390723 1.343727 1.398360 9.363824 9.235985 8.062354 8.413465 7.125856 5.998686 4.572640 3.627558 2.240261 4.534256 2.170633 3.560365 0.000000 8.211633 1.391397 1.262396 9.117349 2.934585 3.692083 1.384824 11.322722 11.124617 10.042638 10.434164 9.288602 7.990057 6.701968 5.496277 4.299940 6.908379 4.616595 6.018379 2.462662 0.000000 10.398057 1.481281 2.763823 11.442602 5.286493 6.033140 3.627707 13.553052 13.333700 12.283377 12.719330 11.628516 10.286665 9.064266 7.795098 6.681416 9.330492 7.036654 8.432597 4.872266 2.425079 0.000000 5.378674 13.323240 11.676369 3.342426 9.175118 9.407710 11.280389 1.110307 2.182128 2.181056 2.825173 2.840809 4.701137 5.681703 6.804821 7.888928 5.914784 8.070969 7.171231 9.931530 12.011421 14.298263 0.000000 5.583717 13.231652 11.444837 3.945169 9.179851 9.752770 11.350825 1.106227 2.196035 2.191297 3.508476 3.519254 5.066401 6.060201 6.902367 8.037041 6.596302 8.459967 7.810164 10.070466 11.914021 14.070144 1.780033 0.000000 3.482357 12.026228 10.034962 2.808187 7.848903 8.806838 10.219929 2.187946 1.107140 2.828230 2.173949 3.383081 3.447360 4.751176 5.415957 6.748682 5.697179 7.461739 7.007151 8.935969 10.649873 12.769633 3.098851 2.515088 0.000000 4.472151 13.520232 11.596115 3.450762 9.266070 9.980906 11.607447 2.197261 1.106834 3.505073 2.176197 3.960676 4.421092 5.819531 6.736524 8.055876 6.512118 8.586419 7.897384 10.269591 12.143184 14.336913 2.501321 2.559973 1.783958 0.000000 5.500223 11.631917 10.151970 3.441860 7.771241 7.902133 9.657981 2.197392 3.506408 1.107296 3.941346 2.175836 4.500754 4.894566 5.798777 6.615620 5.023808 6.719837 5.992709 8.400162 10.395570 12.619882 2.502992 2.553133 3.849720 4.361059 0.000000 4.287447 10.754474 9.030325 2.799239 6.787284 7.407555 8.896837 2.182763 2.822240 1.107898 3.361954 2.177639 3.508782 4.064469 4.707223 5.713948 4.687270 6.183694 5.739876 7.652119 9.454787 11.611870 3.095384 2.505847 2.662588 3.843467 1.785127 0.000000 2.279874 11.753566 9.877413 2.094502 7.472988 8.174731 9.808845 3.506247 2.197023 3.923728 1.101446 3.412020 2.493408 3.976504 4.914195 6.236054 4.746966 6.775118 6.133438 8.460580 10.377803 12.612317 3.848436 4.359540 2.481243 2.552877 4.969423 4.152325 0.000000 3.639167 12.477788 10.796787 2.109375 8.203984 8.467158 10.388695 2.826319 2.183395 3.361834 1.110444 2.777724 3.224467 4.445008 5.682074 6.850713 4.734157 7.060531 6.120084 8.996355 11.136481 13.471903 2.655660 3.841274 3.090269 2.485643 4.175403 4.049976 1.801083 0.000000 4.413419 11.274330 9.883405 2.122838 7.211990 7.025415 9.110060 2.850569 3.398381 2.185335 2.798647 1.111026 3.301502 3.722951 5.026638 5.853338 3.485220 5.718735 4.646630 7.743318 10.016287 12.394615 2.683344 3.858111 4.082763 4.212977 2.475838 3.091199 3.777738 2.622650 0.000000 3.912953 9.633933 8.226268 2.119443 5.624450 5.600296 7.527269 3.509156 3.944517 2.187867 3.428929 1.100062 2.667736 2.551834 3.618018 4.339413 2.501449 4.323677 3.525693 6.189630 8.375007 10.719616 3.851792 4.351963 4.175447 4.989140 2.527125 2.474490 4.205835 3.772549 1.788714 0.000000 2.650254 7.103528 5.099381 3.929953 2.956045 4.547303 5.403970 6.201766 5.628793 5.321606 4.981883 4.636610 2.673310 2.173836 1.094009 2.202260 3.458125 3.500700 3.987780 4.230790 5.712273 7.854124 6.973803 6.854939 5.110272 6.562963 6.105692 4.752012 4.803887 5.862098 5.561665 4.213153 0.000000 3.880551 9.178442 8.009483 2.820216 5.253827 4.704571 6.939081 5.264242 5.249399 4.323998 4.065221 2.798952 2.776708 2.181974 3.452813 3.880644 1.095280 3.412364 2.164830 5.567839 7.971961 10.396486 5.344417 6.288459 5.606347 6.134568 4.736063 4.705343 4.480613 4.104806 2.788395 2.383574 4.344852 0.000000 5.728426 7.535031 6.951526 5.154149 4.436563 2.876214 5.284674 7.475704 7.602976 6.265670 6.513219 4.917546 4.754885 3.477764 3.988270 3.462602 2.188397 2.180582 1.093632 4.104091 6.544673 8.907760 7.609652 8.405145 7.812995 8.558318 6.433622 6.449214 6.859158 6.617721 4.968118 4.083377 5.080687 2.514018 0.000000 5.612650 4.080880 2.095939 6.685450 1.024009 3.256753 2.726018 8.903134 8.561545 7.753326 7.913584 7.043611 5.493607 4.385821 3.028826 2.212282 4.992332 3.267008 4.570783 2.130799 2.694301 4.820085 9.651192 9.498660 8.037381 9.548417 8.275726 7.124850 7.800976 8.701937 7.880470 6.270907 3.047992 6.084688 5.446788 0.000000 8.498167 2.385118 3.246427 9.013191 3.335426 2.588019 1.022115 11.294727 11.253210 9.930469 10.423245 9.001455 8.031685 6.576081 5.691277 4.298563 6.338727 3.923565 5.147802 2.064507 2.085544 3.863663 11.823319 11.984394 10.970466 12.297703 10.152032 9.537268 10.493696 10.952239 9.538150 8.007298 6.267489 7.289035 5.349577 3.728212 0.000000 10.361193 2.130538 2.753688 11.356766 5.351801 6.317751 3.984702 13.286090 13.111890 12.015468 12.619071 11.491704 10.242335 9.073655 7.770562 6.741762 9.434733 7.217970 8.619277 5.106087 2.721688 1.102581 14.081089 13.725906 12.491813 14.119793 12.327562 11.275449 12.546812 13.422466 12.314169 10.589562 7.748887 10.513874 9.161510 4.786013 4.347798 0.000000 11.418723 2.053706 3.827761 12.407390 6.229919 6.710618 4.318976 14.526030 14.346964 13.223625 13.710513 12.546379 11.270120 10.003707 8.774536 7.602805 10.176483 7.825184 9.194058 5.656954 3.302894 1.098451 15.246681 15.050773 13.807301 15.360834 13.515996 12.575790 13.623468 14.433682 13.276003 11.607517 8.890074 11.222680 9.576325 5.844637 4.319140 1.815386 0.000000 10.190021 2.130662 2.743903 11.437383 5.341172 6.314488 3.981307 13.644502 13.300604 12.451201 12.647871 11.762160 10.208233 9.062748 7.755051 6.731674 9.423810 7.211647 8.609140 5.100359 2.716342 1.102529 14.405587 14.182391 12.709545 14.263822 12.877128 11.772314 12.446036 13.419649 12.546551 10.913539 7.719691 10.495183 9.147358 4.770404 4.346722 1.800559 1.815435 0.000000 C15H18N4O3 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 0 284.1854999999998 AuxInfo=1/0/N:22,8,9,10,17,19,11,12,15,14,18,16,13,20,21,6,5,7,4,1,3,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:40O1OO1NNN2NCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s9;s4s10;s1s4;s13;s14;s5s15;s14;s6s16;s17s18;s5s6s7;s2s3s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s19;s5;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8392177 0.0933250 0.0903248 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= 14196 NPrTT= 72906 LenC2= 11148 LenP2D= 35201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1025.37023134057 -1024.65979304427 0.710438296301 -1025.37391722052 -0.714124176257 -1025.69249110630 -0.318573885773 -1025.76707747371 -0.074586367416 -1025.82271022438 -0.055632750665 -1025.82614708773 -0.003436863351 -1025.82706644979 -0.000919362058 -1025.82718267802 -0.000116228238 -1025.82719183588 -0.000009157856 -1025.82705525550 0.000136580378 -1025.82705674700 -0.000001491499 -1025.82705600107 0.000000745930 -1025.82705894433 -0.000002943261 -1025.82705904595 -0.000000101623 -1025.82705905035 -0.000000004398 -1025.82705905064 -0.000000000286 -1025.82705905068 -0.000000000040 -1025.82705905070 -0.000000000022 -1025.82705905 19 1.021027578968e+03 -5.785672503500e+03 2.042668461415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 6.50D+02 1.29D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.88D+02 2.49D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 9.60D-01 9.10D-02. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.82D-04 3.23D-03. 84 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 8.33D-08 2.47D-05. 14 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.29D-11 2.89D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.42D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 580 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.188 -9.852 181.199 9.910 6.991 125.156 532.960 -23.617 404.214 27.982 33.152 206.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4261S 2017-09-15T23:22:37.000+02:00 -18.82920 -18.77852 -18.71727 -14.07364 -14.05610 -14.02111 -13.99636 -10.07827 -10.01792 -9.98726 -9.96794 -9.94989 -9.93524 -9.93184 -9.91993 -9.91570 -9.91209 -9.90721 -9.90688 -9.89868 -9.89632 -9.89336 -1.03997 -0.96440 -0.95064 -0.93018 -0.88591 -0.84590 -0.81702 -0.77421 -0.72304 -0.70264 -0.68864 -0.68124 -0.66848 -0.62029 -0.59987 -0.58083 -0.57018 -0.56902 -0.54889 -0.52487 -0.51739 -0.49934 -0.49115 -0.47224 -0.45395 -0.45303 -0.42945 -0.41840 -0.41735 -0.41604 -0.40758 -0.40332 -0.40066 -0.39584 -0.38920 -0.38322 -0.37563 -0.36639 -0.35509 -0.34543 -0.33303 -0.33209 -0.32733 -0.31656 -0.31469 -0.30821 -0.29307 -0.28670 -0.28174 -0.27955 -0.27635 -0.26329 -0.26189 -0.23348 -0.20974 -0.20338 -0.19273 -0.18386 -0.06802 -0.04118 -0.02892 0.01303 0.02043 0.02603 0.05644 0.07507 0.08622 0.09134 0.09251 0.09408 0.10322 0.10959 0.11243 0.11352 0.11898 0.12422 0.13623 0.14361 0.15028 0.15625 0.15958 0.16136 0.16479 0.16702 0.17068 0.17512 0.17871 0.18752 0.19423 0.19866 0.20027 0.20585 0.20680 0.20977 0.21892 0.21931 0.23199 0.24060 0.24860 0.25190 0.25529 0.26048 0.26582 0.27570 0.28008 0.28393 0.29028 0.29348 0.29690 0.30480 0.30879 0.31761 0.31944 0.33028 0.33410 0.33819 0.34601 0.35362 0.35538 0.36220 0.37047 0.37406 0.38633 0.39413 0.40291 0.40910 0.41313 0.42245 0.42505 0.42962 0.43168 0.44675 0.45204 0.45829 0.47173 0.47250 0.47759 0.48648 0.49101 0.50433 0.50904 0.51729 0.53893 0.54664 0.55961 0.56264 0.57661 0.58471 0.61387 0.62483 0.63175 0.64323 0.65148 0.65680 0.66683 0.69303 0.70378 0.71332 0.72266 0.74036 0.74449 0.76113 0.77283 0.79182 0.80591 0.81376 0.82544 0.84251 0.85378 0.87119 0.87825 0.89841 0.90357 0.90924 0.92749 0.94620 0.95885 0.96405 0.97787 0.99349 1.00551 1.01653 1.02966 1.03269 1.03814 1.05047 1.06485 1.08564 1.09355 1.09760 1.10670 1.12852 1.13561 1.14981 1.16709 1.18751 1.19189 1.21463 1.23234 1.24340 1.28799 1.31969 1.35442 1.38688 1.42916 1.45533 1.46818 1.48459 1.50311 1.62406 1.66670 1.71060 22.29926 22.38042 22.45157 22.47886 22.49119 22.52672 22.57445 22.57840 22.60217 22.60724 22.65549 22.66521 22.66683 22.72222 22.78514 31.43575 31.48846 31.52274 31.55966 41.48240 41.50033 41.57886 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 O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289727 -0.287440 -0.296168 -0.135902 -0.472673 -0.083891 -0.376513 -0.401356 -0.381855 -0.378829 -0.391341 -0.397305 0.122579 0.317592 -0.534819 0.343617 -0.343661 0.012467 -0.354655 0.114155 0.289377 -0.489702 0.189275 0.221717 0.219735 0.201897 0.202652 0.207101 0.261896 0.205639 0.200848 0.253805 0.276756 0.250930 0.249597 0.372887 0.367460 0.246429 0.239948 0.247479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N N N C C C C C C C C C C C C C C C -0.289727 -0.287440 -0.296168 -0.135902 -0.099786 -0.083891 -0.009053 0.009637 0.039778 0.030923 0.076193 0.057348 0.122579 0.317592 -0.258063 0.343617 -0.092731 0.012467 -0.105057 0.114155 0.289377 0.244154 0.00000 7.62912136e-01 1.88349168e-01 1.30010669e+00 3.53188106e+02 -9.85176614e+00 1.81198905e+02 9.90963874e+00 6.99091866e+00 1.25156278e+02 -14.5211 -5.3023 -2.1014 -0.0010 -0.0006 0.0005 22.8669 42.3264 50.8550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7353 42.2041 50.7547 57.2158 68.0134 77.5116 86.5352 103.6795 123.5727 162.6489 170.7369 196.1594 225.7897 247.6737 263.0518 278.6553 295.4255 330.8546 357.7628 365.0514 384.7714 399.1322 433.8515 439.6568 462.9791 500.1797 547.5632 573.8423 614.7605 645.1247 654.3205 670.5987 679.2751 687.9775 707.2936 718.8186 736.3502 754.4229 775.4057 799.8017 813.4023 830.7886 840.1525 848.9315 864.1880 899.4338 903.4264 911.8234 941.2398 948.6092 963.7860 978.0149 1002.3000 1037.4753 1047.6153 1086.3454 1087.0383 1119.8750 1120.2227 1127.6023 1147.5510 1153.2774 1154.8979 1179.8786 1204.8903 1221.4099 1229.2343 1249.9705 1256.8645 1273.2066 1279.2568 1292.9041 1329.2921 1336.1965 1341.2569 1348.5156 1361.5542 1376.0054 1395.1373 1407.4392 1432.0627 1450.2773 1453.8696 1454.1590 1454.3715 1463.9812 1465.5575 1465.9187 1472.9891 1473.5439 1487.2620 1542.1305 1567.7165 1596.7282 1628.1781 1655.4219 2953.2805 2961.0307 2966.0259 2982.3055 2988.9387 3009.1280 3035.1081 3044.7757 3054.9234 3090.4732 3096.0960 3113.0938 3140.9012 3155.3988 3161.7026 3170.3019 3516.3697 3559.7339 4.9499 3.7091 3.8325 4.9457 2.9220 1.5834 3.6686 6.7373 4.0604 4.7295 3.4341 3.5233 6.0022 3.1221 4.8193 3.0991 4.8298 3.6998 4.9558 5.0992 2.7851 2.7374 3.3075 3.1424 3.9769 3.9384 2.3201 6.7213 3.9714 4.7616 1.4173 5.5261 11.2071 6.0978 3.7095 5.0912 5.4777 1.1920 3.4029 1.5059 3.4366 4.4652 1.6112 1.5181 2.9788 2.1774 2.6107 3.6781 2.7136 1.4490 1.3297 6.9868 2.5262 2.1393 4.1824 2.0001 1.3994 2.4853 1.2527 1.6074 1.6419 1.4694 1.5357 2.4738 1.9256 2.0139 2.1204 1.6060 1.4621 3.6796 1.2060 1.6369 1.2710 1.3467 1.5355 1.4386 1.3597 4.3313 3.5293 2.3812 1.4498 1.1584 2.2414 1.0706 1.2398 1.0874 1.1026 1.2094 2.5017 1.1020 3.2224 7.4971 5.7156 7.4447 7.3661 7.5089 1.0701 1.0687 1.0643 1.0607 1.0612 1.0297 1.0961 1.1026 1.1030 1.0941 1.0929 1.1053 1.0882 1.1048 1.0931 1.0964 1.0826 1.0774 0.0015 0.0039 0.0058 0.0095 0.0080 0.0056 0.0162 0.0427 0.0365 0.0737 0.0590 0.0799 0.1803 0.1128 0.1965 0.1418 0.2484 0.2386 0.3737 0.4004 0.2429 0.2569 0.3668 0.3579 0.5023 0.5805 0.4098 1.3040 0.8843 1.1676 0.3575 1.4642 3.0467 1.7005 1.0934 1.5499 1.7499 0.3997 1.2055 0.5676 1.3396 1.8158 0.6701 0.6446 1.3107 1.0378 1.2555 1.8018 1.4165 0.7682 0.7277 3.9375 1.4953 1.3567 2.7045 1.3907 0.9742 1.8364 0.9262 1.2041 1.2739 1.1515 1.2069 2.0291 1.6471 1.7701 1.8877 1.4784 1.3608 3.5144 1.1628 1.6121 1.3233 1.4166 1.6276 1.5414 1.4851 4.8317 4.0474 2.7791 1.7517 1.4355 2.7914 1.3339 1.5451 1.3732 1.3953 1.5313 3.1980 1.4098 4.1995 10.5048 8.2766 11.1830 11.5051 12.1239 5.4989 5.5207 5.5167 5.5586 5.5857 5.4932 5.9488 6.0228 6.0648 6.1566 6.1723 6.3111 6.3254 6.4810 6.4382 6.4923 7.8866 8.0439 1.9661 0.7376 0.2103 0.1355 1.1506 0.3448 1.3147 8.4567 1.1998 1.6565 4.6444 2.9212 9.6278 6.1191 4.5626 11.2119 26.7395 4.2182 8.4325 6.0964 2.6741 4.2764 2.4893 1.3812 1.0361 24.9382 1.3157 3.8087 4.7473 8.7583 68.5518 8.4253 4.5921 1.3926 44.3596 18.0775 16.6054 118.8306 7.6574 0.7435 5.3210 2.2160 24.0851 32.6766 3.4689 19.1018 16.0689 5.9674 12.8236 6.5774 1.6995 7.5568 60.8484 0.5786 81.9051 10.0905 0.6700 4.0129 0.1749 38.1034 74.5761 144.7238 7.4268 489.4727 16.3928 15.8824 15.0220 61.0089 34.8894 286.3896 18.3348 43.4373 0.5090 0.7026 17.8062 2.2252 34.9271 35.8259 99.4704 192.7508 22.3104 40.2620 9.0005 17.6854 7.3146 9.5317 17.3887 63.8723 78.7700 6.5021 37.7937 169.0491 555.5742 339.7563 87.7484 200.0260 31.2244 51.0564 62.9827 26.7078 34.4848 43.9183 64.4850 37.7599 84.2399 6.5583 16.1500 24.2264 8.0192 15.2664 0.9209 9.4532 162.8189 87.6725 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.10 -0.13 -0.05 -0.04 0.12 -0.06 -0.01 0.04 0.00 0.03 0.00 -0.03 0.02 -0.07 -0.01 0.01 -0.05 -0.03 -0.01 0.00 0.17 -0.12 0.14 0.09 -0.06 0.10 0.18 -0.09 0.06 -0.02 0.01 0.08 0.07 -0.03 0.04 -0.03 0.06 -0.08 -0.02 0.05 -0.10 -0.02 0.04 -0.11 -0.02 0.03 -0.09 -0.01 0.05 -0.09 -0.01 0.03 -0.08 0.00 0.04 -0.08 -0.02 0.01 -0.04 -0.05 -0.02 0.05 -0.08 -0.05 0.19 0.12 -0.14 0.23 0.25 -0.17 0.15 0.14 -0.05 0.01 0.07 -0.08 0.16 0.23 -0.13 0.10 0.23 -0.08 -0.02 -0.07 0.06 0.03 -0.07 0.01 0.17 0.03 -0.04 0.12 0.09 0.00 -0.02 -0.03 0.04 -0.11 0.00 0.05 -0.08 0.01 0.04 -0.07 -0.04 0.01 -0.06 -0.02 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