Gaussian 09 GINC-KIMIK2063 CBGUSER 000074840 EM64L-G09RevD.01 6-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 246.15409999999986 0 1 AuxInfo=1/0/N:9,10,19,17,18,15,16,7,13,6,14,8,11,12,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s1s4s5;s1;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7597.inp" -scrdir="/scratch/" chk=000074840.chk nprocshared=4 mem=3GB #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 000074840 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 18 18 19 12 13 11 33 11 12 8 12 30 7 9 10 20 8 21 22 11 23 24 25 26 27 28 29 14 31 32 15 16 17 34 18 35 19 36 19 37 38 1.3665 1.4321 1.3544 0.981 1.2263 1.2266 1.44 1.3816 1.0154 1.5458 1.5334 1.527 1.0973 1.5361 1.0991 1.0986 1.5204 1.0981 1.0947 1.0952 1.0956 1.0968 1.0945 1.0928 1.5006 1.0972 1.0972 1.3905 1.3905 1.3948 1.0865 1.3949 1.0865 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 11 8 8 12 7 7 7 9 9 10 6 6 6 8 8 21 5 5 5 7 7 11 6 6 6 24 24 25 6 6 6 27 27 28 2 2 3 1 1 4 1 1 1 14 14 31 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 33 12 30 30 9 10 20 10 20 20 8 21 22 21 22 22 7 11 23 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 8 8 4 5 5 14 31 32 31 32 32 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 115.849 111.9598 123.8906 118.423 117.2698 109.2094 113.8427 107.4054 109.4116 108.639 108.1984 117.6967 107.7987 108.4858 108.3324 108.6231 105.2071 112.2663 113.1613 106.0009 112.9464 108.1191 103.5865 112.3337 110.9587 110.1565 108.307 107.3611 107.5372 109.2724 111.457 113.4217 106.9703 105.8105 109.5581 122.2727 114.5314 123.1436 124.5785 109.8492 125.5723 109.0507 109.7107 109.698 110.2151 110.2173 107.9362 119.6789 119.6798 120.6414 119.6868 120.9258 119.3873 119.6672 120.9359 119.3968 119.9961 120.0093 119.9946 120.0065 120.0016 119.9919 120.002 120.0013 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 33 33 12 12 12 30 30 30 8 8 30 30 9 9 9 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 9 9 9 20 20 20 6 6 6 21 21 21 22 22 22 5 5 7 7 23 23 1 1 31 31 32 32 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 13 13 13 11 11 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 5 14 31 32 3 8 7 11 23 7 11 23 1 4 1 4 8 21 22 8 21 22 8 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 11 23 5 11 23 5 11 23 2 3 2 3 2 3 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 -0.0082 -179.9961 -179.9994 59.2011 -59.2051 0.9579 178.4033 146.7322 -83.9681 28.8919 -40.8901 88.4096 -158.7303 179.9932 0.0055 7.5344 -172.4533 -59.0598 178.1465 64.705 63.54 -59.2537 -172.6952 -176.6996 60.5067 -52.9348 67.9544 -53.445 -172.4132 -57.26 -178.6593 62.3725 -175.1851 63.4156 -55.5526 162.4479 44.4357 -79.7761 -75.0634 166.9244 42.7126 43.1369 -74.8753 160.9129 -51.4873 179.1016 65.0885 71.0348 -58.3764 -172.3894 -175.1831 55.4058 -58.6072 -4.1856 173.2348 124.7658 -57.8137 -118.506 58.9144 -89.971 90.001 30.5192 -149.5088 149.5531 -30.4749 179.9906 0.1135 0.0189 -179.8582 -179.9792 -0.1285 -0.0075 179.8433 -0.017 -179.9708 179.862 -0.0919 -0.0059 179.9649 -179.8589 0.1119 0.0038 -179.9731 179.9577 -0.0192 0.0076 179.9845 -179.9632 0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10027 LenP2D= 31659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.01D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00170 0.00197 0.00337 0.00429 0.00515 0.00632 0.00959 0.01199 0.01626 0.02057 0.02141 0.02154 0.02160 0.02163 0.02190 0.02194 0.02208 0.02237 0.02326 0.02424 0.03465 0.03703 0.03995 0.04722 0.04891 0.04943 0.05178 0.05291 0.05411 0.05543 0.05657 0.06073 0.06630 0.07009 0.07224 0.08307 0.08825 0.11707 0.12412 0.13648 0.14643 0.15195 0.15501 0.15596 0.15954 0.15968 0.16000 0.16008 0.16024 0.16103 0.16178 0.16372 0.16496 0.17271 0.18116 0.18743 0.20226 0.21590 0.21730 0.22035 0.23123 0.23516 0.23781 0.23914 0.25095 0.25201 0.26932 0.27425 0.28530 0.28983 0.30111 0.30866 0.31734 0.32846 0.33707 0.33855 0.33972 0.34010 0.34081 0.34148 0.34210 0.34250 0.34278 0.34483 0.34749 0.34892 0.35228 0.35264 0.35270 0.35279 0.35374 0.37655 0.39780 0.42671 0.43039 0.43894 0.45432 0.46385 0.46482 0.47837 0.48741 0.49064 0.50340 0.51300 0.53344 0.86169 0.91781 RFO step: Lambda=-5.34472577D-08. 1 2 0.00097829 0.00000035 0.00000019 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 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 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 2.65814 2.84069 2.65503 1.87989 2.35706 2.38594 2.76891 2.59663 1.93024 2.94161 2.92569 2.92585 2.10082 2.96045 2.09441 2.09442 2.89236 2.08530 2.08952 2.09113 2.08929 2.09044 2.09005 2.08430 2.86053 2.08545 2.08136 2.68244 2.67973 2.66867 2.07073 2.67007 2.07344 2.67390 2.07067 2.67293 2.07076 2.07108 2.01316 1.91392 2.13094 2.07381 2.06645 1.95930 1.99310 1.82119 1.93514 1.87673 1.86870 2.03695 1.91494 1.87991 1.89000 1.86405 1.87093 2.00118 1.93770 1.87563 1.87677 1.90084 1.86718 1.94022 1.94820 1.92567 1.89383 1.87113 1.88212 1.92062 1.94802 1.94391 1.88259 1.87403 1.89206 2.13434 1.95084 2.19634 2.17655 1.90802 2.19832 1.95265 1.88019 1.79421 1.94758 1.95259 1.92987 2.10026 2.10311 2.07981 2.09991 2.07819 2.10498 2.10421 2.08611 2.09287 2.09772 2.09149 2.09398 2.09362 2.09430 2.09526 2.09110 2.09676 2.09532 0.06130 -3.10539 1.55633 -0.59039 -2.62903 -0.02236 -3.10533 1.95071 -2.20130 -0.16494 -1.35934 0.77183 2.80819 3.07185 -0.09524 0.09803 -3.06905 -0.98115 -3.13850 1.11367 1.24071 -0.91664 -2.94766 -3.00821 1.11763 -0.91339 1.25196 -0.86530 -2.95772 -1.00048 -3.11774 1.07302 -3.03792 1.12801 -0.96442 2.93239 0.84286 -1.27460 -1.11657 3.07709 0.95963 0.92581 -1.16373 3.00201 -1.32255 2.79669 0.77921 0.84755 -1.31640 2.94930 2.85737 0.69343 -1.32406 -0.48304 2.71970 1.71899 -1.36146 -2.52458 0.67815 -1.53752 1.60907 0.57051 -2.56609 2.74308 -0.39352 -3.14016 0.01661 -0.00350 -3.12991 3.13987 -0.00300 0.00321 -3.13966 0.00254 3.14154 3.12872 -0.01547 -0.00195 -3.13918 3.14092 0.00369 -0.00124 3.13827 -3.14024 -0.00073 0.00094 -3.13857 3.13817 -0.00134 -0.00009 0.00006 0.00004 -0.00001 -0.00002 0.00005 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 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 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00013 -0.00019 -0.00020 -0.00018 -0.00024 -0.00025 -0.00014 -0.00020 -0.00021 0.00116 0.00113 0.00115 0.00112 0.00115 0.00112 -0.00087 -0.00085 -0.00089 -0.00087 -0.00065 -0.00062 0.00006 0.00019 0.00004 0.00016 0.00003 -0.00004 0.00005 -0.00002 -0.00006 -0.00007 -0.00019 -0.00020 -0.00011 -0.00007 -0.00004 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00008 0.00013 0.00005 0.00009 -0.00025 0.00029 0.00011 -0.00001 -0.00003 0.00011 0.00010 0.00002 0.00001 0.00006 -0.00003 -0.00005 0.00000 -0.00012 0.00002 0.00003 -0.00007 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00007 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00004 -0.00005 -0.00009 0.00006 0.00001 0.00001 -0.00001 -0.00015 0.00015 0.00001 -0.00001 -0.00010 -0.00006 0.00008 0.00013 -0.00004 -0.00004 -0.00002 -0.00003 0.00005 0.00001 0.00004 -0.00009 0.00012 -0.00001 0.00004 0.00002 -0.00008 -0.00007 0.00008 -0.00007 0.00004 -0.00008 0.00010 0.00002 -0.00005 0.00004 0.00003 0.00014 -0.00017 0.00008 -0.00008 -0.00020 0.00014 -0.00004 0.00007 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00051 -0.00056 -0.00015 -0.00032 -0.00027 0.00002 -0.00007 -0.00004 -0.00001 0.00000 -0.00054 -0.00052 -0.00051 -0.00030 -0.00035 0.00022 0.00017 0.00022 0.00021 0.00034 0.00003 0.00001 0.00014 0.00004 0.00003 0.00016 0.00013 0.00005 0.00008 0.00024 0.00016 0.00019 0.00022 0.00014 0.00017 0.00055 0.00050 0.00036 0.00044 0.00039 0.00025 0.00054 0.00050 0.00036 -0.00009 -0.00007 -0.00015 -0.00016 -0.00015 -0.00022 -0.00010 -0.00009 -0.00016 0.00028 0.00019 0.00025 0.00016 0.00031 0.00022 -0.00041 -0.00037 -0.00036 -0.00032 -0.00020 -0.00015 0.00004 0.00006 0.00000 0.00001 -0.00003 -0.00006 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00006 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00004 0.00002 0.00002 0.00003 -0.00002 0.00000 2.65790 2.84098 2.65514 1.87987 2.35703 2.38605 2.76901 2.59665 1.93025 2.94167 2.92567 2.92580 2.10082 2.96033 2.09442 2.09445 2.89229 2.08533 2.08952 2.09112 2.08932 2.09046 2.09004 2.08432 2.86046 2.08545 2.08134 2.68244 2.67975 2.66866 2.07073 2.67008 2.07344 2.67391 2.07066 2.67292 2.07076 2.07108 2.01325 1.91389 2.13089 2.07372 2.06651 1.95931 1.99310 1.82118 1.93499 1.87688 1.86871 2.03693 1.91484 1.87985 1.89007 1.86418 1.87089 2.00114 1.93768 1.87559 1.87682 1.90085 1.86721 1.94013 1.94832 1.92565 1.89387 1.87114 1.88204 1.92055 1.94810 1.94385 1.88262 1.87395 1.89216 2.13436 1.95079 2.19638 2.17658 1.90816 2.19815 1.95273 1.88011 1.79401 1.94772 1.95255 1.92994 2.10033 2.10305 2.07980 2.09991 2.07818 2.10500 2.10421 2.08611 2.09286 2.09772 2.09150 2.09396 2.09361 2.09430 2.09527 2.09111 2.09675 2.09533 0.06079 -3.10595 1.55618 -0.59071 -2.62930 -0.02234 -3.10539 1.95067 -2.20131 -0.16494 -1.35989 0.77131 2.80769 3.07154 -0.09559 0.09825 -3.06888 -0.98092 -3.13829 1.11401 1.24073 -0.91663 -2.94752 -3.00816 1.11766 -0.91323 1.25209 -0.86525 -2.95764 -1.00025 -3.11758 1.07321 -3.03770 1.12815 -0.96424 2.93294 0.84336 -1.27423 -1.11613 3.07748 0.95989 0.92635 -1.16323 3.00236 -1.32264 2.79662 0.77906 0.84738 -1.31654 2.94908 2.85727 0.69334 -1.32422 -0.48276 2.71988 1.71924 -1.36130 -2.52427 0.67837 -1.53793 1.60870 0.57014 -2.56641 2.74288 -0.39367 -3.14012 0.01667 -0.00350 -3.12989 3.13984 -0.00306 0.00323 -3.13967 0.00253 3.14150 3.12869 -0.01553 -0.00198 -3.13918 3.14092 0.00372 -0.00124 3.13825 -3.14020 -0.00071 0.00096 -3.13854 3.13816 -0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.003653 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.282802e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 18 18 19 12 13 11 33 11 12 8 12 30 7 9 10 20 8 21 22 11 23 24 25 26 27 28 29 14 31 32 15 16 17 34 18 35 19 36 19 37 38 1.4066 1.5032 1.405 0.9948 1.2473 1.2626 1.4652 1.3741 1.0214 1.5566 1.5482 1.5483 1.1117 1.5666 1.1083 1.1083 1.5306 1.1035 1.1057 1.1066 1.1056 1.1062 1.106 1.103 1.5137 1.1036 1.1014 1.4195 1.4181 1.4122 1.0958 1.4129 1.0972 1.415 1.0957 1.4145 1.0958 1.096 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 11 8 8 12 7 7 7 9 9 10 6 6 6 8 8 21 5 5 5 7 7 11 6 6 6 24 24 25 6 6 6 27 27 28 2 2 3 1 1 4 1 1 1 14 14 31 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 33 12 30 30 9 10 20 10 20 20 8 21 22 21 22 22 7 11 23 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 8 8 4 5 5 14 31 32 31 32 32 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 115.3457 109.6598 122.0939 118.8206 118.3989 112.2596 114.196 104.3462 110.8753 107.5288 107.0685 116.7085 109.7178 107.711 108.2888 106.8019 107.1965 114.6591 111.0222 107.4656 107.5309 108.9103 106.9814 111.1664 111.6237 110.3325 108.5084 107.2077 107.8375 110.0434 111.6136 111.3781 107.8643 107.3741 108.4069 122.2887 111.775 125.8408 124.707 109.3214 125.9543 111.8784 107.727 102.8004 111.588 111.875 110.5737 120.3359 120.4992 119.1643 120.316 119.0715 120.6068 120.5621 119.5251 119.9128 120.1903 119.8336 119.9759 119.9557 119.9944 120.0494 119.8112 120.1355 120.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 33 33 12 12 12 30 30 30 8 8 30 30 9 9 9 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 9 9 9 20 20 20 6 6 6 21 21 21 22 22 22 5 5 7 7 23 23 1 1 31 31 32 32 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 13 13 13 11 11 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 5 14 31 32 3 8 7 11 23 7 11 23 1 4 1 4 8 21 22 8 21 22 8 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 11 23 5 11 23 5 11 23 2 3 2 3 2 3 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 3.5123 -177.9257 89.1713 -33.827 -150.6322 -1.2813 -177.9222 111.7675 -126.1251 -9.4501 -77.8847 44.2227 160.8977 176.0038 -5.4566 5.617 -175.8435 -56.2156 -179.8226 63.8086 71.0872 -52.5198 -168.8885 -172.3575 64.0355 -52.3333 71.732 -49.5779 -169.4651 -57.3235 -178.6334 61.4794 -174.06 64.6301 -55.2571 168.0135 48.2922 -73.0289 -63.9746 176.3041 54.983 53.0448 -66.6766 172.0023 -75.7766 160.2386 44.6454 48.5608 -75.424 168.9827 163.7152 39.7304 -75.8628 -27.676 155.8272 98.4908 -78.006 -144.6478 38.8554 -88.0933 92.1928 32.6877 -147.0263 157.1669 -22.5471 -179.9181 0.9517 -0.2003 -179.3305 179.901 -0.1718 0.1837 -179.8891 0.1455 179.997 179.2622 -0.8862 -0.1116 -179.862 179.9616 0.2111 -0.071 179.8096 -179.9224 -0.0418 0.0539 -179.8268 179.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:9,10,19,17,18,15,16,7,13,6,14,8,11,12,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s1s4s5;s1;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.069620 0.000000 5.592287 2.260975 0.000000 2.296658 3.527227 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13227 0.85940 0.94511 0.86439 0.98431 1.27936 1.20378 0.14348 0.45675 0.39553 1.13228 0.85945 0.95229 0.86221 1.21340 1.03353 1.23241 0.41002 0.22373 0.46936 1.13248 0.85920 0.97415 0.84109 1.07770 1.26767 1.05335 0.23098 0.41241 0.37284 1.13244 0.85926 0.96960 0.84039 1.28052 1.06698 1.06557 0.43018 0.37297 0.24770 1.15904 0.83121 0.81611 0.70618 0.94823 1.20258 0.99929 0.09721 0.44984 0.17436 1.17431 0.81418 0.72635 0.53882 0.88426 0.86076 0.87607 0.03407 0.07766 0.01432 1.17427 0.81415 0.72382 0.64074 0.91270 0.85518 0.90493 0.22181 0.05837 0.19926 1.17425 0.81408 0.73392 0.56867 0.78698 0.88024 0.97603 -0.00120 0.05269 0.16687 1.17422 0.81431 0.72560 0.69265 0.92657 0.92446 0.87271 0.24619 0.22947 0.12936 1.17422 0.81427 0.72580 0.68989 0.88505 0.92294 0.91718 0.14527 0.23999 0.22546 1.17460 0.81382 0.81269 0.20101 0.83727 0.89239 0.73069 0.09233 0.12050 0.17114 1.17441 0.81434 0.79945 0.10252 0.83467 0.81040 0.86899 0.07797 0.13552 0.09294 1.17429 0.81411 0.74359 0.67718 0.78966 0.97827 0.87010 0.03723 0.22474 0.11724 1.17432 0.81391 0.75787 0.35763 0.87895 0.91525 0.82526 -0.08470 -0.18449 0.05804 1.17436 0.81401 0.75511 0.53017 0.88937 0.92767 0.81645 0.11778 0.20662 0.17264 1.17436 0.81401 0.75502 0.53006 0.89042 0.91629 0.82683 0.12869 0.13940 0.23025 1.17438 0.81411 0.75676 0.50142 0.88677 0.91718 0.82147 0.07778 0.07260 0.20893 1.17438 0.81411 0.75676 0.50143 0.88537 0.92620 0.81375 0.06688 0.14831 0.14438 1.17439 0.81414 0.75703 0.51283 0.89986 0.90521 0.81852 0.17224 0.00199 0.18173 0.52135 0.26891 0.51845 0.26541 0.51375 0.23542 0.50975 0.19919 0.51604 0.24957 0.51586 0.26232 0.51503 0.26697 0.51596 0.26285 0.51787 0.27900 0.51489 0.23793 0.49366 0.18324 0.51668 0.25504 0.51700 0.25654 0.47625 0.13724 0.52001 0.23661 0.52016 0.23758 0.52055 0.24624 0.52057 0.24632 0.52031 0.24417 1.8986 -1.4880 2.7106 3.6285 -114.0477 -101.4983 -115.4357 6.4625 -4.0129 6.9392 -3.7204 8.8289 -5.1084 6.4625 -4.0129 6.9392 146.0110 58.9185 12.5751 10.7559 -43.9724 39.0894 5.1966 7.4605 14.4577 -0.9976 -7764.2689 -1490.7789 -618.7620 106.7309 185.1410 -152.7870 56.6037 -36.1256 13.3484 -1472.0357 -1344.0020 -378.9252 55.7961 -46.2278 -23.3819 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 0 246.15409999999986 AuxInfo=1/0/N:9,10,19,17,18,15,16,7,13,6,14,8,11,12,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s1s4s5;s1;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.451685 0.000000 5.692907 2.324217 0.000000 2.365408 4.706462 4.899553 0.000000 2.268415 2.656178 3.630586 2.349353 0.000000 4.976677 4.774679 4.501162 3.895165 3.328252 0.000000 4.658884 3.298230 3.177163 3.918230 2.552763 1.556632 0.000000 3.666631 2.431479 2.476709 2.904166 1.465245 2.658840 1.566602 0.000000 5.471844 5.493865 4.662453 3.741214 3.980600 1.548210 2.577962 3.144528 0.000000 4.305111 5.337555 5.597261 3.640102 3.310073 1.548292 2.606902 3.324857 2.549999 0.000000 4.574658 1.404983 1.247300 4.102128 2.469538 3.914288 2.498284 1.530573 4.355990 4.757500 0.000000 1.406629 3.862644 4.616716 1.262585 1.374079 3.875411 3.567592 2.484848 4.193724 3.518612 3.590103 0.000000 1.503229 5.856370 6.919266 2.788467 3.649893 6.008502 5.933622 4.932487 6.264461 5.183989 5.889273 2.459397 0.000000 2.499386 6.183117 7.159825 3.437379 4.399016 7.068871 6.818244 5.572522 7.160693 6.455622 6.257530 3.265505 1.513727 0.000000 3.334940 6.393192 6.930629 3.305529 4.720580 7.175521 6.950792 5.605991 6.977456 6.783510 6.226213 3.560448 2.544954 1.419484 0.000000 3.372444 6.751806 7.997531 4.768552 5.326612 8.235794 7.848914 6.579811 8.455068 7.588920 7.074174 4.386931 2.545799 1.418052 2.446966 0.000000 4.582820 7.121770 7.574526 4.567068 5.837565 8.402089 8.062944 6.623588 8.128936 8.123409 7.008248 4.811013 3.843200 2.456209 1.412201 2.823426 0.000000 4.612367 7.447065 8.563313 5.718017 6.339641 9.325690 8.850676 7.467736 9.429612 8.808872 7.773143 5.453233 3.846124 2.458626 2.828324 1.412941 2.448020 0.000000 5.110097 7.619194 8.369965 5.636743 6.562807 9.401483 8.948269 7.488796 9.286615 9.046248 7.744749 5.631233 4.353989 2.840265 2.450745 2.448051 1.414969 1.414455 0.000000 5.977134 5.396222 5.046170 5.004361 4.287932 1.111705 2.125222 3.540982 2.160929 2.154882 4.582667 4.942983 7.037184 8.143966 8.284313 9.283708 9.511954 10.395680 10.500316 0.000000 4.715174 3.181199 3.685914 4.516670 2.721226 2.194448 1.108312 2.184563 3.530835 2.805325 2.847307 3.890162 6.093711 7.059247 7.392007 7.957603 8.524289 9.020842 9.278242 2.476112 0.000000 5.642037 3.503754 2.769733 4.727265 3.442795 2.168218 1.108320 2.164814 2.825606 3.525358 2.527291 4.487578 6.913923 7.689298 7.697069 8.717443 8.716975 9.631624 9.633136 2.364460 1.784112 0.000000 3.900736 3.270856 2.673410 2.446505 2.082117 2.800442 2.189171 1.103495 2.698731 3.542845 2.132353 2.535526 4.922828 5.446957 5.224891 6.589328 6.208159 7.395282 7.229903 3.770838 3.084791 2.590895 0.000000 4.798005 5.356802 4.603751 2.804305 3.569254 2.203596 2.940126 2.938503 1.105726 2.791273 4.228227 3.485401 5.444147 6.236470 5.953905 7.570893 7.088759 8.494260 8.284985 3.093588 3.921073 3.358508 2.226395 0.000000 6.195909 5.493150 4.228818 4.400271 4.470993 2.210009 2.773466 3.335215 1.106579 3.523515 4.220488 4.846176 7.055476 7.814145 7.510922 9.089696 8.550534 9.967781 9.727618 2.548607 3.806134 2.578193 2.823042 1.795543 0.000000 6.159260 6.565650 5.748935 4.404532 4.907032 2.192909 3.528106 4.208501 1.105606 2.811773 5.456238 4.966534 6.799059 7.773771 7.590623 9.105909 8.777072 10.117973 9.973107 2.467008 4.361213 3.766862 3.757985 1.779975 1.787850 0.000000 5.140265 6.431652 6.554804 4.349289 4.376583 2.189734 3.544603 4.356978 2.828308 1.106213 5.794602 4.418126 5.816889 7.140600 7.441908 8.310957 8.806071 9.553493 9.774890 2.441463 3.765678 4.323416 4.437662 3.178272 3.844911 2.639416 0.000000 4.291053 5.188607 5.839479 4.219366 3.363179 2.209523 2.803178 3.593600 3.522141 1.106009 4.881064 3.772414 5.301676 6.635966 7.162216 7.623178 8.504282 8.897632 9.290730 2.555167 2.547734 3.770991 4.100404 3.800513 4.387036 3.842279 1.788184 0.000000 3.420347 5.230142 5.579846 2.675798 2.829009 2.204252 2.986492 3.159053 2.775341 1.102963 4.673014 2.651653 4.158286 5.420867 5.734817 6.600433 7.094664 7.812839 8.028617 3.086941 3.304057 3.986512 3.221300 2.560018 3.800823 3.121807 1.780143 1.791696 0.000000 2.366931 2.336575 3.943164 3.232638 1.021440 3.964914 3.018573 2.152502 4.842694 3.842617 2.700580 2.065550 3.865064 4.595467 5.137329 5.286977 6.190795 6.317381 6.717660 4.793337 2.812723 3.875661 2.987971 4.537638 5.310554 5.756044 4.924539 3.600457 3.477817 0.000000 2.118441 6.309930 7.069172 2.404609 3.867595 5.661187 5.847467 4.967495 5.728105 4.791146 6.109213 2.541896 1.103573 2.176811 2.718452 3.408280 4.102329 4.590826 4.868387 6.692778 6.144015 6.819675 4.778871 4.860562 6.577607 6.130988 5.273485 5.096856 3.704613 4.313797 0.000000 2.050961 6.435368 7.728832 3.750820 4.288217 6.557722 6.522198 5.665230 6.979572 5.546879 6.624546 3.266347 1.101407 2.178722 3.439307 2.687087 4.612912 4.084983 4.872482 7.515094 6.524992 7.558282 5.794064 6.248314 7.836877 7.452655 6.114423 5.491251 4.592010 4.307934 1.812524 0.000000 5.333917 0.994793 2.408932 5.585943 3.633557 5.606971 4.083012 3.299020 6.270559 6.276021 1.975863 4.788255 6.699283 6.887436 7.037807 7.351495 7.622032 7.914178 8.042707 6.148681 3.956044 4.077927 4.035965 6.166103 6.138957 7.356787 7.360172 6.117570 6.206442 3.289138 7.198680 7.279517 0.000000 3.374845 6.270728 6.507863 2.592629 4.416065 6.470905 6.386926 5.112719 6.104674 6.158334 5.873378 3.203869 2.738816 2.174225 1.095782 3.436211 2.184218 3.924016 3.447227 7.579768 6.954645 7.095976 4.567373 5.042623 6.628514 6.667597 6.754980 6.679590 5.114226 5.028807 2.519918 3.766318 6.967028 0.000000 3.454047 6.920431 8.415430 5.269503 5.518546 8.428987 8.036062 6.882375 8.825214 7.656542 7.396201 4.693352 2.749336 2.179055 3.440923 1.097218 3.920644 2.178648 3.441945 9.424113 7.999393 8.960649 7.043608 8.022483 9.519095 9.460233 8.370893 7.542249 6.725372 5.312221 3.726736 2.460914 7.534664 4.340681 0.000000 5.387716 7.550724 7.688733 4.940831 6.370353 8.714794 8.403525 6.956058 8.261781 8.574644 7.283740 5.380233 4.719373 3.447309 2.175915 3.919174 1.095749 3.441301 2.179937 9.819328 8.976423 8.959386 6.398170 7.196186 8.584833 8.889646 9.225291 9.061731 7.565549 6.829738 4.809655 5.569503 7.998368 2.515280 5.016391 0.000000 5.431934 8.089733 9.352695 6.740348 7.172273 10.248061 9.709996 8.337732 10.431381 9.701934 8.552493 6.375916 4.722755 3.449825 3.924116 2.178351 3.441925 1.095798 2.180305 11.298649 9.800548 10.492024 8.343980 9.522580 10.968650 11.136216 10.462425 9.708836 8.731646 7.032793 5.537503 4.780472 8.488411 5.019805 2.507913 4.347996 0.000000 6.172370 8.368784 9.035749 6.617547 7.519901 10.370052 9.867129 8.370719 10.200802 10.082266 8.505928 6.644791 5.449953 3.936230 3.443811 3.441487 2.181831 2.180484 1.095966 11.468915 10.217941 10.493973 8.082053 9.189141 10.578491 10.901561 10.819490 10.341940 9.072544 7.662840 5.943887 5.948364 8.699441 4.354085 4.347499 2.512672 2.512035 0.000000 0.5941997 0.1783351 0.1589024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10075 LenP2D= 31888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.10D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -898.935352936056 -898.872081502027 0.063271434029 -899.233389025571 -0.361307523543 -899.192902320596 0.040486704975 -899.345599850270 -0.152697529674 -899.404502751698 -0.058902901428 -899.405644930754 -0.001142179056 -899.405992890430 -0.000347959676 -899.406006921730 -0.000014031300 -899.406126708382 -0.000119786652 -899.406126162475 0.000000545907 -899.406127190965 -0.000001028490 -899.406127220459 -0.000000029495 -899.406127242356 -0.000000021896 -899.406127248147 -0.000000005792 -899.406127248213 -0.000000000065 -899.406127248234 -0.000000000021 -899.406127248208 0.000000000026 -899.406127248 18 8.962652666544e+02 -4.948976365436e+03 1.729275992055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.46958302e-01 -5.85415247e-01 1.06644521e+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 8 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 0.002763845 -0.012859765 0.029164869 0.029694498 0.003952177 0.012004135 -0.040542592 0.009980701 -0.005747998 -0.010777527 0.016306062 -0.045202025 0.014146423 0.000451117 0.006530304 0.005887465 0.013526030 -0.015993945 -0.006943117 -0.000659619 0.015428404 0.007422151 -0.004076824 -0.014464801 -0.004923688 -0.007615319 -0.000835390 0.002979861 -0.012732937 0.004829386 0.005221365 -0.016181774 -0.002916661 -0.021539130 -0.008122315 0.031879942 0.020623064 0.006418696 -0.016674671 -0.021437112 0.004641629 -0.009334807 0.003750587 0.010501249 0.006203355 0.003115076 -0.012079164 -0.002918623 0.005303458 0.009107598 0.007273100 0.004543807 -0.011771675 -0.001386566 0.011021880 -0.002950774 0.005892501 -0.005912469 -0.001522490 0.004008809 0.000623101 0.001971666 0.008394436 -0.003808582 0.003188893 -0.002963052 -0.002618741 0.000042830 -0.006926764 0.004716150 0.004081202 -0.002246772 -0.006341048 0.001509819 -0.003708911 0.001412817 -0.006540045 -0.002786700 0.000624546 -0.007299761 0.002043055 0.003447580 0.002592179 0.007531715 0.002639687 0.004510848 -0.002589058 0.002912563 -0.000913256 0.002495270 -0.002497889 0.005501057 -0.002648824 -0.002603304 -0.001872916 -0.005684259 -0.006343075 0.009573570 0.000188222 -0.004186842 0.005393952 -0.000562876 -0.004442527 -0.003165276 -0.004144088 0.003239711 0.004509154 0.003635072 0.002895364 -0.005957575 -0.000686153 0.005932643 -0.001438946 0.002920372 0.045202025 0.010596069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.427609394534 -899.427623306072 -0.000013911538 -899.427623296103 0.000000009969 -899.427623351742 -0.000000055638 -899.427623361622 -0.000000009880 -899.427623362730 -0.000000001108 -899.427623362803 -0.000000000073 -899.427623362808 -0.000000000005 -899.427623363 8 8.950658356739e+02 -4.945606356280e+03 1.728485636194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 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 -18.826244 -18.797723 -18.780033 -18.746801 -14.032401 -10.049884 -10.045124 -9.966633 -9.955631 -9.916305 -9.909392 -9.909295 -9.908866 -9.908783 -9.906975 -9.906506 -9.903847 -9.875942 -9.875665 -1.030827 -1.003954 -0.951280 -0.923442 -0.862173 -0.779027 -0.740772 -0.707752 -0.690941 -0.675401 -0.631134 -0.612795 -0.608012 -0.570644 -0.551486 -0.548157 -0.527652 -0.507414 -0.490369 -0.468750 -0.459120 -0.431095 -0.424254 -0.421636 -0.415148 -0.413872 -0.396115 -0.392926 -0.391178 -0.376505 -0.375375 -0.367582 -0.366352 -0.362990 -0.351922 -0.342752 -0.326947 -0.325299 -0.317512 -0.312235 -0.308724 -0.294731 -0.291655 -0.285876 -0.283434 -0.278912 -0.256063 -0.248286 -0.231810 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85930 0.95027 0.89373 1.00660 1.23469 1.17133 0.22099 0.43160 0.38570 1.13236 0.85940 0.95275 0.88430 1.24534 1.17076 1.03160 0.48745 0.40963 0.26076 1.13255 0.85913 0.97932 0.84974 1.03142 1.08279 1.25891 0.33441 0.25630 0.43064 1.13250 0.85920 0.96810 0.86647 1.25324 1.11136 1.02285 0.44641 0.42266 0.23301 1.15907 0.83122 0.81832 0.71304 0.99047 1.15241 0.99283 0.16118 0.40804 0.16022 1.17436 0.81418 0.72552 0.55361 0.89770 0.85355 0.84660 0.09599 0.02966 0.01895 1.17435 0.81414 0.72698 0.64382 0.85225 0.88875 0.90292 0.11162 0.14359 0.16492 1.17430 0.81406 0.73176 0.61094 0.82430 0.84153 0.95021 0.01400 0.04651 0.14171 1.17425 0.81434 0.72305 0.70571 0.92911 0.90700 0.87122 0.24465 0.20734 0.15178 1.17425 0.81431 0.72378 0.70424 0.90686 0.88216 0.91609 0.19479 0.17321 0.21800 1.17471 0.81381 0.81247 0.25053 0.73910 0.88072 0.79351 0.15661 0.12369 0.09824 1.17451 0.81426 0.80145 0.13039 0.82131 0.78917 0.86027 0.07467 0.13830 0.08002 1.17440 0.81407 0.74256 0.71405 0.76603 0.91763 0.90894 0.07577 0.16037 0.20350 1.17440 0.81404 0.75874 0.36621 0.86004 0.86212 0.86554 -0.02719 -0.06834 -0.07388 1.17441 0.81403 0.75542 0.56326 0.88162 0.86152 0.86248 0.17885 0.08283 0.19019 1.17441 0.81406 0.75483 0.54473 0.86336 0.88100 0.86081 0.10840 0.19016 0.19617 1.17442 0.81415 0.75603 0.52148 0.85859 0.87965 0.86534 0.04959 0.15292 0.15721 1.17442 0.81416 0.75575 0.52047 0.87522 0.86471 0.86411 0.16733 0.04768 0.14222 1.17443 0.81417 0.75690 0.53116 0.86955 0.87840 0.85031 0.13677 0.14927 0.07226 0.51660 0.29058 0.51260 0.27445 0.51193 0.26134 0.50476 0.20856 0.50874 0.24625 0.51101 0.27494 0.51081 0.27582 0.51117 0.28042 0.51157 0.28348 0.51249 0.24332 0.48366 0.17169 0.50844 0.24901 0.51523 0.26447 0.47027 0.14037 0.51130 0.21532 0.51589 0.25182 0.51577 0.25585 0.51606 0.25747 0.51587 0.25496 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 O 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 -0.286606 -0.434350 -0.215205 -0.315802 -0.386816 -0.010136 -0.423338 -0.149325 -0.728446 -0.707699 0.156600 0.315648 -0.477317 0.468336 -0.364625 -0.387939 -0.229363 -0.226072 -0.233230 0.192824 0.212942 0.226723 0.286680 0.245013 0.214050 0.213370 0.208410 0.204948 0.244187 0.344649 0.242549 0.220297 0.389362 0.273379 0.232288 0.228382 0.226466 0.229168 0.00000 1.78552053e-01 -4.03160092e-01 1.00160632e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4538 -1.0247 2.5458 2.7816 -104.1949 -112.2108 -105.9195 7.9467 -1.3634 1.1954 3.2468 -4.7691 1.5222 7.9467 -1.3634 1.1954 12.2080 58.6913 -28.0234 26.6302 12.6029 6.1929 -23.2533 47.8362 -17.4884 -16.6033 -6743.1368 -1506.1985 -919.1226 -55.5272 279.8985 -256.2737 -144.5273 24.9801 -74.5021 -1388.1693 -1271.7074 -342.3738 -90.0462 13.1917 -146.7307 0 -899.4276234 7.215E-9 2.245E-5 2.4139533,-3.545702,1.1317486,5.908211,-1.0136731,0.8887821 C01 [X(C14H19N1O4)] 0.1785521 -0.4031601 1.0016063 @ -0.000101352 0.000048519 -0.000015950 0.000021868 -0.000007870 0.000034872 0.000007900 -0.000023911 0.000000017 -0.000007134 0.000011927 -0.000044727 0.000013900 -0.000032280 0.000011852 -0.000006310 -0.000008512 -0.000006625 0.000030068 0.000028795 -0.000002678 -0.000031990 0.000018099 0.000002659 0.000010412 0.000004034 0.000003644 -0.000010591 0.000015842 0.000019410 -0.000041599 0.000014204 -0.000041044 0.000076604 -0.000050457 0.000107502 0.000062475 -0.000000576 -0.000051173 -0.000009500 -0.000011044 -0.000001341 0.000008979 -0.000002680 0.000010529 0.000002420 -0.000000446 -0.000000535 -0.000016454 0.000006884 -0.000010620 0.000000891 0.000011788 -0.000003034 -0.000001006 0.000000866 0.000005036 0.000003679 -0.000018871 0.000011750 -0.000000928 -0.000014820 0.000001997 -0.000015811 -0.000005079 -0.000002902 0.000002689 -0.000001193 -0.000008887 0.000007891 -0.000006912 0.000012450 0.000000618 -0.000015725 -0.000005280 -0.000008962 -0.000004586 0.000000174 0.000007236 -0.000005366 -0.000006922 -0.000001941 -0.000009968 0.000002267 0.000009154 0.000002174 -0.000012291 -0.000002299 0.000016389 0.000000913 0.000000495 -0.000002453 -0.000003970 -0.000003605 0.000015800 0.000012090 -0.000001416 -0.000005193 -0.000008468 -0.000003704 0.000006648 -0.000004474 -0.000000647 0.000007834 -0.000000711 0.000001001 0.000001979 -0.000001527 -0.000001370 0.000009715 0.000000322 -0.000001662 0.000006445 -0.000004326 246.15409999999986 AuxInfo=1/0/N:9,10,19,17,18,15,16,7,13,6,14,8,11,12,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s1s4s5;s1;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000074840 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:9,10,19,17,18,15,16,7,13,6,14,8,11,12,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s1s4s5;s1;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9759.inp" -scrdir="/scratch/" chk=000074840-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 000074840 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000302 0.000069 0.079503 0.028050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.156217e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.6272811178 228 532 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 246.15409999999986 AuxInfo=1/0/N:9,10,19,17,18,15,16,7,13,6,14,8,11,12,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s1s4s5;s1;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.451685 0.000000 5.692908 2.324218 0.000000 2.365408 4.706462 4.899554 0.000000 2.268414 2.656179 3.630587 2.349353 0.000000 4.976676 4.774679 4.501163 3.895165 3.328252 0.000000 4.658883 3.298229 3.177163 3.918230 2.552763 1.556633 0.000000 3.666630 2.431480 2.476710 2.904165 1.465245 2.658840 1.566602 0.000000 5.471843 5.493865 4.662453 3.741213 3.980599 1.548210 2.577963 3.144527 0.000000 4.305110 5.337554 5.597261 3.640101 3.310072 1.548292 2.606902 3.324856 2.549999 0.000000 4.574658 1.404983 1.247301 4.102127 2.469539 3.914288 2.498284 1.530574 4.355990 4.757500 0.000000 1.406628 3.862644 4.616717 1.262586 1.374078 3.875411 3.567592 2.484847 4.193725 3.518612 3.590104 0.000000 1.503229 5.856370 6.919266 2.788467 3.649893 6.008501 5.933621 4.932486 6.264460 5.183988 5.889272 2.459396 0.000000 2.499387 6.183117 7.159826 3.437379 4.399017 7.068871 6.818244 5.572521 7.160693 6.455622 6.257530 3.265505 1.513728 0.000000 3.334940 6.393192 6.930629 3.305529 4.720579 7.175521 6.950791 5.605991 6.977455 6.783509 6.226212 3.560448 2.544954 1.419483 0.000000 3.372444 6.751806 7.997531 4.768552 5.326612 8.235794 7.848913 6.579811 8.455068 7.588919 7.074173 4.386930 2.545800 1.418051 2.446966 0.000000 4.582821 7.121770 7.574527 4.567068 5.837565 8.402089 8.062944 6.623588 8.128936 8.123409 7.008248 4.811013 3.843201 2.456209 1.412202 2.823426 0.000000 4.612367 7.447065 8.563314 5.718017 6.339641 9.325689 8.850676 7.467735 9.429612 8.808871 7.773143 5.453233 3.846125 2.458626 2.828324 1.412941 2.448020 0.000000 5.110097 7.619194 8.369965 5.636742 6.562806 9.401482 8.948268 7.488795 9.286614 9.046247 7.744748 5.631232 4.353989 2.840265 2.450745 2.448050 1.414968 1.414455 0.000000 5.977133 5.396222 5.046170 5.004360 4.287932 1.111705 2.125223 3.540982 2.160929 2.154882 4.582667 4.942983 7.037183 8.143966 8.284313 9.283707 9.511954 10.395679 10.500315 0.000000 4.715174 3.181199 3.685915 4.516669 2.721226 2.194448 1.108311 2.184563 3.530835 2.805325 2.847307 3.890162 6.093710 7.059247 7.392006 7.957602 8.524288 9.020841 9.278242 2.476112 0.000000 5.642037 3.503754 2.769734 4.727264 3.442795 2.168218 1.108320 2.164814 2.825606 3.525357 2.527291 4.487578 6.913922 7.689299 7.697069 8.717443 8.716975 9.631624 9.633135 2.364459 1.784112 0.000000 3.900736 3.270855 2.673410 2.446506 2.082117 2.800442 2.189170 1.103494 2.698730 3.542844 2.132352 2.535526 4.922827 5.446958 5.224891 6.589328 6.208160 7.395282 7.229903 3.770837 3.084790 2.590894 0.000000 4.798005 5.356802 4.603752 2.804305 3.569253 2.203596 2.940126 2.938503 1.105725 2.791273 4.228227 3.485401 5.444146 6.236470 5.953904 7.570893 7.088759 8.494260 8.284984 3.093588 3.921073 3.358508 2.226396 0.000000 6.195909 5.493149 4.228818 4.400270 4.470993 2.210009 2.773466 3.335215 1.106578 3.523514 4.220488 4.846176 7.055475 7.814145 7.510921 9.089695 8.550534 9.967780 9.727617 2.548606 3.806134 2.578192 2.823042 1.795544 0.000000 6.159260 6.565651 5.748935 4.404533 4.907032 2.192909 3.528107 4.208501 1.105607 2.811774 5.456238 4.966535 6.799059 7.773771 7.590623 9.105910 8.777073 10.117973 9.973107 2.467008 4.361213 3.766862 3.757986 1.779976 1.787849 0.000000 5.140265 6.431652 6.554804 4.349289 4.376582 2.189734 3.544603 4.356978 2.828308 1.106214 5.794602 4.418127 5.816889 7.140601 7.441908 8.310957 8.806072 9.553493 9.774890 2.441462 3.765677 4.323415 4.437662 3.178271 3.844910 2.639416 0.000000 4.291052 5.188607 5.839479 4.219366 3.363178 2.209523 2.803177 3.593600 3.522140 1.106009 4.881064 3.772414 5.301676 6.635966 7.162215 7.623178 8.504282 8.897632 9.290730 2.555166 2.547733 3.770990 4.100403 3.800513 4.387035 3.842280 1.788185 0.000000 3.420346 5.230141 5.579846 2.675798 2.829008 2.204251 2.986492 3.159052 2.775341 1.102963 4.673014 2.651652 4.158285 5.420867 5.734816 6.600433 7.094664 7.812838 8.028616 3.086941 3.304056 3.986512 3.221300 2.560018 3.800823 3.121808 1.780144 1.791696 0.000000 2.366931 2.336575 3.943165 3.232638 1.021440 3.964914 3.018572 2.152502 4.842694 3.842617 2.700580 2.065550 3.865064 4.595468 5.137329 5.286977 6.190795 6.317381 6.717660 4.793337 2.812723 3.875661 2.987971 4.537638 5.310554 5.756044 4.924539 3.600458 3.477817 0.000000 2.118442 6.309930 7.069173 2.404609 3.867595 5.661187 5.847467 4.967495 5.728105 4.791145 6.109213 2.541897 1.103573 2.176811 2.718452 3.408280 4.102330 4.590827 4.868387 6.692777 6.144015 6.819675 4.778872 4.860562 6.577607 6.130989 5.273486 5.096856 3.704613 4.313798 0.000000 2.050961 6.435368 7.728833 3.750820 4.288217 6.557722 6.522198 5.665229 6.979572 5.546879 6.624546 3.266347 1.101408 2.178722 3.439307 2.687087 4.612912 4.084982 4.872481 7.515094 6.524992 7.558282 5.794064 6.248314 7.836877 7.452656 6.114424 5.491251 4.592011 4.307934 1.812524 0.000000 5.333916 0.994793 2.408932 5.585943 3.633558 5.606971 4.083012 3.299020 6.270559 6.276021 1.975864 4.788255 6.699283 6.887436 7.037806 7.351494 7.622031 7.914177 8.042706 6.148681 3.956045 4.077927 4.035965 6.166103 6.138957 7.356788 7.360173 6.117570 6.206442 3.289137 7.198680 7.279517 0.000000 3.374846 6.270728 6.507863 2.592629 4.416064 6.470904 6.386925 5.112719 6.104673 6.158333 5.873377 3.203869 2.738816 2.174225 1.095782 3.436211 2.184219 3.924017 3.447227 7.579767 6.954644 7.095976 4.567374 5.042622 6.628514 6.667597 6.754979 6.679590 5.114225 5.028807 2.519918 3.766319 6.967027 0.000000 3.454048 6.920432 8.415432 5.269503 5.518547 8.428987 8.036062 6.882375 8.825214 7.656541 7.396201 4.693352 2.749336 2.179055 3.440923 1.097218 3.920644 2.178647 3.441945 9.424113 7.999394 8.960649 7.043608 8.022483 9.519095 9.460234 8.370894 7.542250 6.725372 5.312222 3.726736 2.460913 7.534664 4.340682 0.000000 5.387717 7.550724 7.688733 4.940831 6.370353 8.714793 8.403524 6.956058 8.261780 8.574643 7.283739 5.380232 4.719373 3.447309 2.175915 3.919173 1.095749 3.441301 2.179938 9.819327 8.976423 8.959386 6.398170 7.196185 8.584832 8.889646 9.225291 9.061730 7.565548 6.829738 4.809654 5.569502 7.998367 2.515280 5.016391 0.000000 5.431935 8.089733 9.352696 6.740348 7.172273 10.248061 9.709996 8.337731 10.431381 9.701933 8.552492 6.375915 4.722756 3.449825 3.924116 2.178351 3.441924 1.095798 2.180304 11.298649 9.800548 10.492024 8.343981 9.522580 10.968649 11.136217 10.462426 9.708836 8.731646 7.032793 5.537504 4.780471 8.488411 5.019806 2.507913 4.347996 0.000000 6.172371 8.368784 9.035749 6.617547 7.519901 10.370052 9.867129 8.370718 10.200801 10.082265 8.505928 6.644790 5.449953 3.936230 3.443811 3.441487 2.181830 2.180484 1.095966 11.468914 10.217940 10.493973 8.082053 9.189141 10.578491 10.901561 10.819490 10.341940 9.072543 7.662840 5.943887 5.948363 8.699440 4.354085 4.347499 2.512673 2.512034 0.000000 C14H19NO4 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 0 246.15409999999986 AuxInfo=1/0/N:9,10,19,17,18,15,16,7,13,6,14,8,11,12,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s1s4s5;s1;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5941997 0.1783351 0.1589024 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= 11628 NPrTT= 59109 LenC2= 10075 LenP2D= 31888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.10D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -898.976675182440 -898.838588212121 0.138086970319 -899.216601239604 -0.378013027483 -899.202262219945 0.014339019658 -899.369782523505 -0.167520303559 -899.424956405164 -0.055173881659 -899.426901014915 -0.001944609751 -899.427476869701 -0.000575854786 -899.427521421789 -0.000044552088 -899.427494058627 0.000027363162 -899.427493313061 0.000000745566 -899.427494478730 -0.000001165669 -899.427494532152 -0.000000053422 -899.427494570495 -0.000000038343 -899.427494577954 -0.000000007459 -899.427494578100 -0.000000000146 -899.427494578160 -0.000000000060 -899.427494578164 -0.000000000004 -899.427494578 18 8.950663381267e+02 -4.945607159113e+03 1.728486045290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790266. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.66D+02 5.86D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.29D+02 3.76D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 4.92D-01 6.80D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.00D-04 1.11D-03. 71 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.69D-08 1.59D-05. 5 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.10D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.13D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.515 -16.827 147.756 7.689 4.740 157.860 295.655 -33.907 238.292 23.453 9.291 333.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2680.900S Tue Jun 6 13:46:39 2017 -18.82625 -18.79773 -18.78003 -18.74678 -14.03239 -10.04988 -10.04511 -9.96663 -9.95563 -9.91631 -9.90939 -9.90929 -9.90885 -9.90878 -9.90697 -9.90650 -9.90385 -9.87593 -9.87567 -1.03082 -1.00395 -0.95128 -0.92344 -0.86217 -0.77902 -0.74076 -0.70775 -0.69094 -0.67540 -0.63114 -0.61279 -0.60801 -0.57064 -0.55148 -0.54816 -0.52765 -0.50741 -0.49036 -0.46874 -0.45911 -0.43108 -0.42425 -0.42163 -0.41515 -0.41387 -0.39611 -0.39292 -0.39117 -0.37650 -0.37538 -0.36758 -0.36635 -0.36299 -0.35192 -0.34275 -0.32695 -0.32530 -0.31751 -0.31223 -0.30872 -0.29473 -0.29165 -0.28587 -0.28343 -0.27891 -0.25606 -0.24829 -0.23180 -0.22749 -0.22513 -0.21721 -0.06463 -0.04891 -0.03906 -0.00841 0.02093 0.05481 0.08410 0.08693 0.09094 0.09412 0.10141 0.10619 0.11551 0.11653 0.12845 0.13008 0.13512 0.13733 0.14078 0.14894 0.15400 0.15636 0.15944 0.16176 0.17149 0.17713 0.18279 0.18705 0.19049 0.19677 0.20255 0.21381 0.22207 0.22783 0.23165 0.23301 0.26039 0.26365 0.26741 0.27319 0.27753 0.28704 0.29023 0.29523 0.29800 0.30169 0.31872 0.32209 0.33380 0.33837 0.34194 0.34338 0.35116 0.35425 0.36038 0.36526 0.36961 0.38024 0.38447 0.38761 0.39866 0.40056 0.41262 0.41797 0.42606 0.43252 0.44414 0.45018 0.46363 0.46610 0.47507 0.48080 0.48844 0.49458 0.50659 0.51943 0.52525 0.55774 0.57378 0.60157 0.60477 0.60814 0.61878 0.62611 0.63572 0.64708 0.65736 0.67729 0.69868 0.72001 0.72774 0.73778 0.76261 0.78380 0.79526 0.80744 0.81552 0.82480 0.83753 0.86235 0.86424 0.88981 0.90694 0.91079 0.93424 0.94449 0.95718 0.97661 0.98801 0.99028 1.00963 1.02143 1.03284 1.05013 1.08274 1.10554 1.11207 1.11794 1.12942 1.14722 1.16617 1.16700 1.17980 1.19590 1.21782 1.25277 1.27402 1.29513 1.32822 1.33222 1.36309 1.39335 1.48170 1.50020 1.60678 1.69217 1.73112 1.75890 22.30059 22.37907 22.40436 22.51880 22.52567 22.55226 22.59417 22.60389 22.64017 22.64995 22.65567 22.67102 22.67685 22.77417 31.50007 41.44296 41.52337 41.52612 41.56247 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 O 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 -0.286603 -0.434353 -0.215182 -0.315862 -0.386953 -0.010213 -0.423204 -0.149339 -0.728482 -0.707546 0.156566 0.315811 -0.477223 0.468214 -0.364645 -0.387900 -0.229365 -0.226022 -0.233269 0.192810 0.212922 0.226691 0.286686 0.245027 0.214041 0.213381 0.208385 0.204888 0.244158 0.344620 0.242525 0.220309 0.389376 0.273412 0.232305 0.228388 0.226455 0.229189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.286603 -0.044977 -0.215182 -0.315862 -0.042333 0.182597 0.016409 0.137347 -0.056033 -0.050115 0.156566 0.315811 -0.014389 0.468214 -0.091233 -0.155595 -0.000977 0.000434 -0.004080 0.00000 -1.02222732e-01 1.95961661e-01 -1.07170271e+00 1.98514867e+02 -1.68267480e+01 1.47755964e+02 7.68858509e+00 4.74026898e+00 1.57859755e+02 -9.1755 -6.8111 -0.0009 -0.0008 -0.0007 3.6638 16.9650 19.6867 23.2756 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2004 19.6240 23.1894 34.7333 37.6570 59.2676 79.6126 87.0177 118.1833 147.1568 156.5592 194.3375 222.7074 230.1897 254.5582 280.8360 288.1536 330.3408 347.0328 365.6498 387.7478 400.1558 404.0755 481.6526 520.6361 548.9502 576.5596 595.4179 601.9750 605.1500 617.7658 655.5346 684.3090 697.0656 705.0717 756.8970 790.3060 815.8322 828.5816 846.2107 858.2118 883.8590 923.7935 933.8727 950.4553 957.4516 968.6242 981.3018 986.7330 991.3327 998.2844 1000.4951 1027.1987 1068.3301 1090.1842 1093.4508 1122.7024 1155.6031 1173.1784 1188.3079 1200.9985 1203.9695 1221.3419 1240.3238 1241.1192 1260.3325 1294.4206 1309.3873 1317.7026 1330.1251 1342.8241 1349.8211 1357.3731 1383.4605 1385.8297 1403.2377 1442.3825 1448.2728 1460.1078 1461.9402 1482.0611 1484.1113 1484.5684 1492.2343 1500.2214 1594.5209 1614.8408 1647.7161 1669.3639 2951.0957 2970.4918 2977.4825 2982.7413 3035.2735 3035.9918 3063.1763 3065.2238 3068.1695 3070.4177 3094.0894 3108.9113 3118.7864 3127.5761 3139.9401 3151.0746 3164.5032 3526.5361 3564.0936 3.6679 4.5725 4.2529 9.0845 4.2700 4.0241 3.6701 4.7663 4.7339 3.9126 6.1454 2.9257 1.9080 2.2124 1.1348 6.2403 5.3235 2.8569 2.8023 2.1701 2.1446 3.5317 2.8223 4.0903 2.9167 4.3552 1.5558 1.6620 3.1212 2.0244 6.2797 4.4476 3.3733 6.5212 2.0368 2.1313 3.3526 3.5079 3.7224 2.4675 1.2515 4.1239 1.2102 1.5068 1.8366 2.1656 1.7932 1.5156 2.7017 4.7660 2.3130 1.3456 2.2077 1.9650 1.5331 2.5539 1.7735 3.0239 1.0541 1.1218 1.9191 2.1170 2.8857 1.1639 1.3446 1.3644 1.6568 1.4368 1.5038 1.2569 1.4096 1.2689 1.3091 1.2116 7.9451 1.2095 2.1792 1.1064 1.1301 1.0451 1.0509 1.0812 2.1570 1.8189 1.0561 6.0968 6.0889 9.2719 9.1295 1.0799 1.0362 1.0473 1.0516 1.0586 1.1008 1.0900 1.0951 1.1000 1.0991 1.0981 1.1073 1.0866 1.0874 1.0920 1.0963 1.1016 1.0643 1.0770 0.0005 0.0010 0.0013 0.0065 0.0036 0.0083 0.0137 0.0213 0.0390 0.0499 0.0887 0.0651 0.0558 0.0691 0.0433 0.2900 0.2604 0.1837 0.1988 0.1709 0.1900 0.3332 0.2715 0.5591 0.4658 0.7733 0.3047 0.3472 0.6664 0.4368 1.4120 1.1261 0.9307 1.8669 0.5966 0.7194 1.2337 1.3756 1.5057 1.0410 0.5431 1.8981 0.6085 0.7743 0.9776 1.1697 0.9913 0.8599 1.5498 2.7596 1.3581 0.7936 1.3725 1.3214 1.0736 1.7991 1.3171 2.3793 0.8548 0.9333 1.6309 1.8080 2.5362 1.0550 1.2203 1.2769 1.6356 1.4514 1.5384 1.3102 1.4976 1.3622 1.4211 1.3663 8.9903 1.4032 2.6712 1.3673 1.4195 1.3161 1.3600 1.4031 2.8010 2.3863 1.4004 9.1330 9.3552 14.8314 14.9898 5.5411 5.3871 5.4706 5.5122 5.7460 5.9780 6.0257 6.0620 6.1012 6.1048 6.1936 6.3055 6.2269 6.2670 6.3436 6.4135 6.4993 7.7986 8.0603 0.1735 0.0998 0.1143 2.2474 0.9868 0.1099 4.1454 4.2166 3.2510 0.3326 0.9315 0.9577 1.2330 6.5526 1.4273 3.6991 3.5451 1.4500 8.5665 1.1249 2.5269 10.4784 0.1271 19.2513 8.6167 18.2801 30.9010 124.0425 13.8322 99.3591 0.3482 13.2051 50.8425 34.5155 65.4622 62.1519 5.3988 9.5620 6.7441 17.2270 0.3230 56.6700 3.1321 16.1144 17.4895 82.4475 2.5443 14.9885 122.4851 38.1713 8.9039 0.7239 3.4039 153.8771 15.0507 94.9548 30.3900 12.2579 0.0730 8.7086 56.8032 156.4186 26.9358 3.1072 48.2140 24.2148 71.4300 2.3045 14.6473 2.2022 4.3402 2.3368 7.0457 21.6176 0.8233 19.8393 9.6479 43.9700 14.7482 5.5469 20.8531 3.5700 7.3522 388.6472 8.5240 1.9561 0.4673 216.1506 212.7834 21.9081 33.6037 40.8536 32.5566 33.1222 16.9301 5.9555 25.4661 33.1520 55.2650 35.0245 6.0520 5.4839 2.4447 20.4429 24.7702 22.4107 32.0325 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