Gaussian 09 GINC-KIMIK2063 CBGUSER 000075855 EM64L-G09RevD.01 9-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 264.1494999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,9,10,14,15,8,12,11,13,7,6,4,2,3,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,18.1,19.1/rA:36OOO1O1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s2s3s8;s4s7s10;s1s5s6;s1;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s10;s6;s14;s14;s16;s17;s7;s7;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31961.inp" -scrdir="/scratch/" chk=000075855.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 000075855 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 16 16 17 17 18 18 19 19 20 13 14 11 33 11 12 13 8 13 26 12 31 32 9 11 21 10 22 23 12 24 25 15 27 28 16 17 18 29 19 30 20 34 20 35 36 1.3665 1.4321 1.3544 0.9809 1.2264 1.2285 1.2266 1.4413 1.3809 1.0157 1.3761 1.015 1.0146 1.5334 1.5203 1.0974 1.5313 1.098 1.0984 1.5129 1.0955 1.0957 1.5005 1.0972 1.0971 1.3905 1.3904 1.3948 1.0866 1.3949 1.0866 1.3947 1.0862 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 8 8 13 12 12 31 6 6 6 9 9 11 8 8 8 10 10 22 9 9 9 12 12 24 2 2 3 4 4 7 1 1 5 1 1 1 15 15 27 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 6 6 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 33 13 26 26 31 32 32 9 11 21 11 21 21 10 22 23 22 23 23 12 24 25 24 25 25 3 8 8 7 10 10 5 6 6 15 27 28 27 28 28 16 17 17 18 29 29 19 30 30 20 34 34 20 35 35 19 36 36 115.8457 111.9584 123.8324 118.3977 117.7657 122.2331 121.005 116.7618 111.4192 112.6441 106.8372 110.9654 108.6363 106.0292 113.8926 109.5406 108.5385 109.5097 108.7687 106.3068 110.621 111.0999 110.5409 107.7975 108.4328 108.2463 122.3681 114.7054 122.8874 124.0982 122.3694 113.5278 124.5856 109.7983 125.616 109.0476 109.7024 109.7103 110.2145 110.2158 107.9374 119.6798 119.6863 120.6339 119.687 120.9285 119.3844 119.6779 120.9387 119.3832 120.003 120.0035 119.9934 120.0007 120.0112 119.988 119.9975 120.005 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 33 33 13 13 13 26 26 26 8 8 26 26 31 31 32 32 6 6 6 11 11 11 21 21 21 6 6 9 9 21 21 8 8 8 22 22 22 23 23 23 9 9 24 24 25 25 1 1 27 27 28 28 14 14 17 17 14 14 16 16 15 15 29 29 15 15 30 30 16 16 34 34 17 17 35 35 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 14 14 14 11 11 8 8 8 8 8 8 13 13 13 13 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 15 27 28 3 8 9 11 21 9 11 21 1 5 1 5 4 10 4 10 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 12 24 25 12 24 25 12 24 25 4 7 4 7 4 7 16 17 16 17 16 17 18 29 18 29 19 30 19 30 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -0.0007 -179.9987 179.9987 -59.2096 59.2005 0.8978 178.6857 88.4942 -146.0483 -30.0187 -90.7374 34.7201 150.7497 -179.9996 0.0024 -0.7635 179.2385 179.6625 0.428 -0.461 -179.6955 68.8609 -54.151 -169.8259 -57.5237 179.4644 63.7895 -173.7098 63.2783 -52.3966 -2.4643 175.3107 123.2391 -58.9859 -118.9767 58.7983 177.5282 57.8423 -62.3545 -59.443 -179.129 60.6742 56.3431 -63.3428 176.4604 0.7559 -179.9946 122.4086 -58.342 -120.6156 58.6339 -89.9735 90.0042 149.5488 -30.4735 30.5147 -149.5076 179.9916 0.1197 0.0141 -179.8579 -179.9799 -0.1189 -0.0023 179.8586 -0.0157 -179.9708 179.8583 -0.0969 -0.0078 179.9584 -179.871 0.0952 0.0056 -179.9727 179.9608 -0.0175 0.0062 179.9844 -179.96 0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 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= 59808 LenC2= 9558 LenP2D= 30054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.01D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00090 0.00147 0.00257 0.00297 0.00383 0.00501 0.01005 0.01622 0.01779 0.01973 0.02068 0.02125 0.02156 0.02157 0.02158 0.02161 0.02169 0.02188 0.02189 0.02213 0.02301 0.03531 0.03600 0.04018 0.04233 0.04770 0.04829 0.05381 0.05483 0.06413 0.06574 0.06817 0.07401 0.08552 0.09313 0.11241 0.12334 0.12760 0.13725 0.15228 0.15572 0.15993 0.15997 0.16000 0.16000 0.16002 0.16028 0.16084 0.18638 0.19351 0.21203 0.21918 0.21999 0.22004 0.22093 0.22272 0.23090 0.23531 0.24612 0.24960 0.25052 0.25460 0.25539 0.26842 0.27418 0.28786 0.29902 0.31288 0.31977 0.33560 0.33926 0.33985 0.34008 0.34138 0.34240 0.34338 0.34805 0.35211 0.35225 0.35262 0.35271 0.35377 0.36300 0.40244 0.42296 0.42718 0.45102 0.45191 0.45286 0.46299 0.46448 0.47047 0.47845 0.48872 0.49647 0.51100 0.51387 0.52189 0.87645 0.91491 0.92163 RFO step: Lambda=-7.07359541D-09. 1 2 3 0.00498831 0.00000792 0.00000000 0.00000328 0.00000006 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 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 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 2.65827 2.83855 2.65733 1.88007 2.35677 2.39135 2.38024 2.76940 2.60332 1.92921 2.62106 1.92416 1.92774 2.95072 2.88180 2.09332 2.91282 2.08545 2.08834 2.90329 2.09267 2.09567 2.85088 2.08678 2.08737 2.67900 2.67910 2.66935 2.07258 2.66956 2.07254 2.67315 2.07052 2.67318 2.07047 2.07093 1.99601 1.91420 2.09793 2.09250 2.08723 2.13391 2.06720 2.08202 1.97738 1.94763 1.89270 1.91609 1.85591 1.86845 1.97924 1.88270 1.88910 1.90357 1.92770 1.87845 1.94231 1.94319 1.90164 1.92978 1.86998 1.87393 2.13132 1.96553 2.18570 2.12479 2.14415 2.01401 2.17896 1.91064 2.19359 1.87350 1.88413 1.88367 1.96510 1.96238 1.89186 2.10294 2.10311 2.07714 2.10469 2.08467 2.09383 2.10453 2.08464 2.09402 2.09451 2.09394 2.09472 2.09456 2.09361 2.09500 2.09093 2.09605 2.09620 -0.00311 3.14120 -3.08475 -0.96213 1.07932 -0.03080 -3.13605 1.40642 -2.70345 -0.64962 -1.84843 0.32488 2.37872 3.12762 -0.01123 0.09894 -3.03991 -3.11494 0.04935 0.01624 -3.10266 1.08768 -1.02241 -3.05019 -1.10264 3.07045 1.04267 -3.11817 1.05492 -0.97287 -0.18048 2.99881 2.02678 -1.07713 -2.24885 0.93043 -2.91539 1.20625 -0.85726 -0.81711 -2.97865 1.24103 1.24392 -0.91763 -2.98114 0.62792 -2.53665 2.79706 -0.36751 -1.44924 1.66938 -1.56262 1.57741 2.64946 -0.49370 0.50633 -2.63683 3.13552 -0.00390 -0.00453 3.13923 -3.13590 0.00419 0.00415 -3.13894 0.00249 3.14012 -3.14129 -0.00366 -0.00172 -3.13942 3.14138 0.00368 0.00001 3.13733 -3.13762 -0.00030 -0.00039 -3.13771 3.13731 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00009 0.00006 0.00001 0.00002 0.00004 0.00013 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00008 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00009 -0.00004 -0.00001 0.00005 0.00011 0.00000 -0.00005 0.00005 0.00004 -0.00002 -0.00003 -0.00006 -0.00003 0.00011 0.00011 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00008 0.00003 -0.00003 -0.00005 -0.00003 -0.00005 0.00007 -0.00003 -0.00003 0.00006 0.00001 0.00007 -0.00007 0.00008 0.00005 -0.00010 0.00011 -0.00014 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00010 0.00003 0.00505 0.00525 0.00523 0.00002 0.00015 -0.00065 -0.00071 -0.00061 0.00084 0.00078 0.00088 0.00055 0.00048 -0.00093 -0.00101 -0.00002 -0.00004 0.00002 0.00000 0.00033 0.00030 0.00034 0.00037 0.00034 0.00039 0.00029 0.00026 0.00030 -0.00157 -0.00143 -0.00158 -0.00144 -0.00158 -0.00144 0.00044 0.00042 0.00042 0.00046 0.00045 0.00045 0.00041 0.00040 0.00040 0.00013 0.00016 0.00014 0.00017 0.00008 0.00011 -0.00036 -0.00025 -0.00054 -0.00043 -0.00051 -0.00040 0.00014 0.00013 0.00003 0.00003 -0.00013 -0.00011 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00001 2.65815 2.83851 2.65741 1.88008 2.35676 2.39138 2.38032 2.76939 2.60329 1.92920 2.62103 1.92415 1.92774 2.95078 2.88173 2.09327 2.91281 2.08545 2.08835 2.90332 2.09267 2.09568 2.85087 2.08676 2.08739 2.67899 2.67911 2.66935 2.07259 2.66956 2.07254 2.67315 2.07052 2.67318 2.07048 2.07093 1.99610 1.91415 2.09791 2.09255 2.08734 2.13391 2.06715 2.08208 1.97742 1.94761 1.89266 1.91603 1.85589 1.86856 1.97935 1.88267 1.88907 1.90355 1.92767 1.87844 1.94228 1.94320 1.90172 1.92981 1.86995 1.87388 2.13129 1.96548 2.18578 2.12476 2.14412 2.01407 2.17897 1.91070 2.19351 1.87357 1.88418 1.88357 1.96520 1.96223 1.89186 2.10292 2.10313 2.07713 2.10471 2.08466 2.09382 2.10451 2.08464 2.09404 2.09450 2.09395 2.09473 2.09458 2.09360 2.09500 2.09093 2.09606 2.09618 -0.00300 3.14123 -3.07970 -0.95687 1.08455 -0.03079 -3.13590 1.40577 -2.70417 -0.65023 -1.84759 0.32566 2.37960 3.12817 -0.01075 0.09801 -3.04091 -3.11496 0.04931 0.01626 -3.10266 1.08801 -1.02211 -3.04985 -1.10227 3.07079 1.04305 -3.11789 1.05518 -0.97256 -0.18204 2.99738 2.02520 -1.07856 -2.25043 0.92899 -2.91496 1.20667 -0.85683 -0.81665 -2.97820 1.24148 1.24433 -0.91723 -2.98073 0.62806 -2.53649 2.79720 -0.36734 -1.44916 1.66948 -1.56298 1.57716 2.64892 -0.49413 0.50582 -2.63723 3.13566 -0.00377 -0.00450 3.13926 -3.13603 0.00408 0.00412 -3.13895 0.00248 3.14012 -3.14130 -0.00365 -0.00172 -3.13940 3.14136 0.00368 -0.00001 3.13732 -3.13765 -0.00033 -0.00037 -3.13769 3.13731 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.016351 0.004989 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.065912e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 16 16 17 17 18 18 19 19 20 13 14 11 33 11 12 13 8 13 26 12 31 32 9 11 21 10 22 23 12 24 25 15 27 28 16 17 18 29 19 30 20 34 20 35 36 1.4067 1.5021 1.4062 0.9949 1.2471 1.2654 1.2596 1.4655 1.3776 1.0209 1.387 1.0182 1.0201 1.5615 1.525 1.1077 1.5414 1.1036 1.1051 1.5364 1.1074 1.109 1.5086 1.1043 1.1046 1.4177 1.4177 1.4126 1.0968 1.4127 1.0967 1.4146 1.0957 1.4146 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 11 8 8 13 12 12 31 6 6 6 9 9 11 8 8 8 10 10 22 9 9 9 12 12 24 2 2 3 4 4 7 1 1 5 1 1 1 15 15 27 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 6 6 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 33 13 26 26 31 32 32 9 11 21 11 21 21 10 22 23 22 23 23 12 24 25 24 25 25 3 8 8 7 10 10 5 6 6 15 27 28 27 28 28 16 17 17 18 29 29 19 30 30 20 34 34 20 35 35 19 36 36 114.3628 109.6753 120.2024 119.8914 119.5894 122.2643 118.4419 119.2911 113.2957 111.5912 108.4435 109.7836 106.3361 107.0545 113.402 107.8707 108.2374 109.0666 110.449 107.6274 111.2864 111.3368 108.9558 110.5681 107.1419 107.3681 122.1156 112.6166 125.2316 121.7415 122.8507 115.3943 124.8451 109.4715 125.6833 107.3434 107.9528 107.9262 112.5917 112.4358 108.3954 120.4898 120.4991 119.0111 120.5898 119.4426 119.9675 120.5804 119.4413 119.9782 120.0069 119.974 120.0187 120.0096 119.9551 120.0349 119.8018 120.0947 120.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 33 33 13 13 13 26 26 26 8 8 26 26 31 31 32 32 6 6 6 11 11 11 21 21 21 6 6 9 9 21 21 8 8 8 22 22 22 23 23 23 9 9 24 24 25 25 1 1 27 27 28 28 14 14 17 17 14 14 16 16 15 15 29 29 15 15 30 30 16 16 34 34 17 17 35 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 14 14 14 11 11 8 8 8 8 8 8 13 13 13 13 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 15 27 28 3 8 9 11 21 9 11 21 1 5 1 5 4 10 4 10 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 12 24 25 12 24 25 12 24 25 4 7 4 7 4 7 16 17 16 17 16 17 18 29 18 29 19 30 19 30 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -0.1781 179.9776 -176.7432 -55.1257 61.8405 -1.7649 -179.6823 80.5817 -154.8964 -37.2202 -105.9074 18.6145 136.2907 179.1993 -0.6434 5.6688 -174.1739 -178.473 2.8275 0.9303 -177.7692 62.3196 -58.5796 -174.7632 -63.1768 175.9239 59.7404 -178.6583 60.4425 -55.7411 -10.3405 171.819 116.1257 -61.7148 -128.8497 53.3098 -167.0397 69.113 -49.1173 -46.8168 -170.6641 71.1056 71.2711 -52.5762 -170.8065 35.9774 -145.3392 160.26 -21.0566 -83.0352 95.6483 -89.5315 90.3787 151.8029 -28.2868 29.0106 -151.0791 179.652 -0.2235 -0.2596 179.8649 -179.674 0.2402 0.2376 -179.8482 0.1424 179.9154 -179.9828 -0.2098 -0.0984 -179.8756 179.9879 0.2107 0.0005 179.7557 -179.7724 -0.0172 -0.0224 -179.7776 179.7546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,9,10,14,15,8,12,11,13,7,6,4,2,3,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,18.1,19.1/rA:36OOO1O1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s2s3s8;s4s7s10;s1s5s6;s1;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s10;s6;s14;s14;s16;s17;s7;s7;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.470683 0.000000 5.811989 2.262050 0.000000 6.527756 5.898075 5.084884 0.000000 2.296736 4.732466 5.158302 5.734025 0.000000 2.247809 2.643763 3.615937 4.976674 2.320419 0.000000 6.864678 5.769123 5.522993 2.301868 6.815591 5.394633 0.000000 3.628782 2.422158 2.416690 4.267787 2.904615 1.441331 4.981527 0.000000 4.406608 3.526882 3.011817 2.738743 3.550916 2.458240 3.745805 1.533390 0.000000 4.903055 3.660009 3.521907 2.405921 4.678791 3.096444 2.417631 2.568733 1.531339 0.000000 4.638712 1.354355 1.226425 4.957596 4.263240 2.464984 5.268465 1.520326 2.516135 3.019639 0.000000 6.075554 5.128093 4.648529 1.228534 5.679937 4.467899 1.376130 3.892020 2.503170 1.512933 4.392517 0.000000 1.366533 3.903354 4.788428 5.623936 1.226625 1.380906 6.295736 2.490109 3.307743 4.130454 3.710741 5.309647 0.000000 1.432103 5.844193 7.089216 7.492436 2.701581 3.569745 7.992623 4.848242 5.540902 6.140150 5.957195 7.178416 2.371635 0.000000 2.388501 6.615990 8.160239 8.545729 4.178300 4.626165 8.734886 6.017175 6.709190 7.068107 6.970557 8.103223 3.653869 1.500482 0.000000 3.216602 6.929182 8.642096 9.661266 5.008549 5.323289 9.772094 6.707959 7.615126 7.994604 7.461063 9.153721 4.456520 2.500198 1.390466 0.000000 3.216902 7.367673 8.911241 8.611199 5.008718 5.323708 8.627077 6.708370 7.148493 7.292493 7.711112 8.150679 4.456805 2.500214 1.390390 2.415946 0.000000 4.438664 7.931554 9.788998 10.723886 6.363040 6.507210 10.629852 7.922164 8.789298 9.014712 8.590814 10.143277 5.744640 3.781922 2.408262 1.394757 2.789750 0.000000 4.438884 8.317290 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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 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 1.13227 0.85940 0.94538 0.86230 0.99435 1.27990 1.19363 0.15317 0.45120 0.39192 1.13227 0.85946 0.95071 0.85929 1.22373 1.20288 1.05707 0.42624 0.43832 0.25384 1.13249 0.85918 0.97547 0.84272 1.06445 1.07754 1.25320 0.22714 0.34816 0.42905 1.13246 0.85925 0.97247 0.83798 1.09601 1.23357 1.07573 0.36350 0.41717 0.23358 1.13245 0.85926 0.96999 0.84016 1.27929 1.08089 1.05202 0.43148 0.40047 0.21673 1.15904 0.83125 0.81722 0.69111 0.96073 1.19974 0.99105 0.12286 0.46662 0.15846 1.15912 0.83128 0.82552 0.72349 1.12536 1.04149 0.98333 0.44062 0.30165 0.19154 1.17426 0.81406 0.73298 0.60222 0.79517 0.91301 0.93130 0.00575 0.08418 0.14180 1.17425 0.81418 0.72657 0.62329 0.93078 0.85869 0.89172 0.17243 0.07365 0.10785 1.17418 0.81417 0.72595 0.63663 0.91447 0.89228 0.90654 0.19260 0.13164 0.17800 1.17458 0.81387 0.80854 0.23012 0.84532 0.79499 0.82290 0.10431 0.16973 0.11830 1.17453 0.81413 0.79411 0.19396 0.79181 0.85292 0.84999 0.14642 0.12476 0.02355 1.17441 0.81436 0.79938 0.10504 0.83658 0.80198 0.87558 0.08862 0.14731 0.09158 1.17429 0.81412 0.74361 0.67584 0.77997 0.98972 0.86810 0.04505 0.23557 0.10164 1.17432 0.81391 0.75792 0.35721 0.87289 0.93063 0.81599 -0.06238 -0.22576 0.07830 1.17436 0.81401 0.75511 0.53047 0.87652 0.94431 0.81258 0.10583 0.20377 0.18680 1.17436 0.81401 0.75500 0.53019 0.88246 0.93507 0.81598 0.16810 0.12473 0.20558 1.17438 0.81411 0.75679 0.50148 0.88003 0.93464 0.81073 0.12348 0.05128 0.18441 1.17438 0.81411 0.75675 0.50153 0.87188 0.94511 0.80830 0.05617 0.13971 0.16377 1.17439 0.81414 0.75704 0.51286 0.88680 0.92174 0.81503 0.16896 -0.02322 0.21024 0.50849 0.18609 0.51138 0.22150 0.51098 0.23049 0.51565 0.23643 0.51392 0.24035 0.48920 0.16759 0.51676 0.25480 0.51679 0.25457 0.51997 0.23676 0.52006 0.23693 0.49637 0.18835 0.49101 0.17598 0.47442 0.13527 0.52049 0.24609 0.52055 0.24625 0.52031 0.24401 2.3971 1.1878 -6.7007 7.2151 -121.2571 -105.4192 -115.3621 -5.1824 18.5809 -4.3358 -7.2443 8.5936 -1.3493 -5.1824 18.5809 -4.3358 159.2331 16.2806 -43.2436 9.2588 34.8559 -112.7445 -22.4574 -8.3469 -46.7066 34.2558 -9509.0312 -1586.2152 -790.0777 -215.1206 45.1728 -114.0451 -30.9706 106.0815 58.4105 -1683.0744 -1596.2570 -348.4712 -233.6464 170.8102 40.6945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,9,10,14,15,8,12,11,13,7,6,4,2,3,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,18.1,19.1/rA:36OOO1O1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s2s3s8;s4s7s10;s1s5s6;s1;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s10;s6;s14;s14;s16;s17;s7;s7;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527738 0.000000 5.890743 2.323243 0.000000 5.889447 5.976087 5.746452 0.000000 2.364319 4.831240 5.201679 5.024105 0.000000 2.273446 2.616835 3.659479 4.759303 2.347052 0.000000 6.996475 5.751573 5.605047 2.317733 6.604317 5.522133 0.000000 3.660340 2.439735 2.464806 4.367563 2.859971 1.465502 5.029255 0.000000 4.452571 3.500518 3.076892 2.909184 3.393668 2.528988 3.719315 1.561453 0.000000 4.861795 3.588731 3.672757 2.463937 4.443816 3.102284 2.472215 2.593440 1.541400 0.000000 4.696817 1.406201 1.247148 5.284635 4.286467 2.473468 5.325184 1.524982 2.524999 3.076273 0.000000 5.843915 5.117077 4.975878 1.265445 5.257371 4.407079 1.387004 3.936476 2.540810 1.536356 4.545406 0.000000 1.406693 3.946547 4.828942 5.046386 1.259570 1.377618 6.272180 2.465110 3.259128 3.996462 3.725923 5.023906 0.000000 1.502098 5.998271 7.215749 6.659201 2.766309 3.645777 8.062340 4.904321 5.565329 6.072054 6.069460 6.851595 2.445068 0.000000 2.425547 6.760957 8.294831 7.671312 4.244738 4.692756 8.889109 6.082010 6.762171 7.032100 7.091032 7.794160 3.716437 1.508623 0.000000 3.267855 7.175443 8.832777 8.922437 5.134364 5.420632 10.022186 6.817122 7.719798 8.040226 7.647104 8.949193 4.559340 2.540870 1.417663 0.000000 3.275930 7.442091 9.040084 7.622400 5.074199 5.400564 8.782138 6.784229 7.218567 7.240732 7.815475 7.794291 4.526761 2.541035 1.417719 2.443187 0.000000 4.496451 8.165728 9.988541 9.966606 6.497850 6.608975 10.939730 8.043772 8.918048 9.084991 8.783935 9.956761 5.853480 3.840764 2.458299 1.412562 2.824169 0.000000 4.502527 8.401779 10.172967 8.819797 6.450446 6.592763 9.814411 8.016129 8.487322 8.384673 8.931480 8.931378 5.828283 3.840913 2.458326 2.824050 1.412669 2.447669 0.000000 5.004089 8.733311 10.609486 9.922757 7.062926 7.124288 10.846814 8.581360 9.262647 9.241454 9.372906 9.950664 6.394398 4.350045 2.841431 2.448453 2.448592 1.414571 1.414584 0.000000 3.940661 3.200974 2.733406 4.913062 2.580075 2.098084 5.848540 1.107735 2.153655 3.509158 2.131552 4.684677 2.612310 4.972913 6.286561 6.959167 7.134307 8.270495 8.418888 8.926086 0.000000 4.207031 4.382759 4.072259 2.538487 2.833368 2.754951 4.024423 2.171081 1.103573 2.169133 3.465175 2.672726 2.998889 5.081784 6.353312 7.422445 6.759097 8.651342 8.088546 8.947388 2.454216 0.000000 5.453661 3.958808 2.818933 3.243290 4.130121 3.451337 3.887740 2.177025 1.105102 2.188016 2.741534 2.888942 4.179747 6.526110 7.783282 8.707111 8.287270 9.938568 9.572459 10.331334 2.428761 1.782626 0.000000 5.551363 3.235619 3.219898 3.331928 5.270431 3.603476 2.563536 2.939418 2.200995 1.107395 2.838707 2.186813 4.722238 6.874502 7.772204 8.672843 8.019111 9.675987 9.093888 9.869417 3.894390 3.096347 2.503770 0.000000 4.126034 3.453913 4.195339 2.912165 4.216471 2.689730 2.999374 2.746942 2.171706 1.108983 3.321180 2.143497 3.532286 5.365775 6.170307 7.177722 6.296994 8.143979 7.378332 8.235072 3.761941 2.568414 3.090332 1.785876 0.000000 2.393574 2.191873 3.863030 5.277948 3.238463 1.020893 5.697512 2.163590 3.202089 3.373467 2.616052 4.751109 2.080616 3.890376 4.648554 5.247827 5.294278 6.301722 6.340842 6.787996 2.938811 3.585210 4.123347 3.675151 2.750600 0.000000 2.120914 6.461562 7.465522 6.085832 2.648930 3.932420 7.705076 5.038666 5.404147 5.907627 6.362867 6.461656 2.660068 1.104275 2.185256 3.429444 2.715386 4.611568 4.107395 4.883148 5.092961 4.734787 6.347458 6.828615 5.264420 4.342534 0.000000 2.120799 6.248111 7.292039 7.273432 2.738557 3.963257 8.752956 5.081245 5.899246 6.631978 6.222065 7.486827 2.709851 1.104589 2.183580 2.715333 3.426207 4.106376 4.608267 4.880746 4.921161 5.421902 6.755751 7.401532 6.044063 4.312179 1.791478 0.000000 3.353909 6.954403 8.509860 9.198050 4.973143 5.311170 10.311796 6.622537 7.684661 8.169370 7.382533 9.192399 4.467889 2.743997 2.177437 1.096764 3.436617 2.178519 3.920814 3.442156 6.633496 7.441037 8.599931 8.752379 7.394448 5.188071 3.751072 2.506902 0.000000 3.367948 7.435902 8.888433 6.810536 4.862161 5.274830 8.055955 6.562344 6.763855 6.710483 7.689623 7.080927 4.408682 2.744213 2.177453 3.436577 1.096741 3.920910 2.178712 3.442327 6.956326 6.217139 7.828236 7.564102 5.795760 5.271423 2.504553 3.747289 4.341597 0.000000 7.250722 5.415562 5.345383 3.239247 7.035630 5.643544 1.018221 5.127805 4.007573 2.643030 5.135402 2.113852 6.568194 8.436996 9.203645 10.248602 9.134892 11.126193 10.108009 11.063334 6.025440 4.540278 4.141876 2.307998 3.127855 5.673852 8.199493 9.123069 10.508793 8.489758 0.000000 7.748118 6.767886 6.555168 2.544954 7.293769 6.409150 1.020117 5.937488 4.546991 3.410049 6.310907 2.076575 7.048508 8.712037 9.519074 10.713575 9.308549 11.604944 10.319762 11.426671 6.698902 4.693674 4.654958 3.577842 3.887942 6.622078 8.256865 9.431297 11.058233 8.502725 1.758914 0.000000 5.467456 0.994892 2.407355 6.694506 5.787772 3.608472 6.199932 3.303716 4.264541 4.254033 1.977191 5.737770 4.926315 6.935044 7.636033 7.958384 8.318042 8.886220 9.210665 9.474026 3.974266 5.227185 4.554354 3.676348 4.212475 3.143566 7.437462 7.154789 7.699488 8.347918 5.724376 7.218679 0.000000 5.309318 8.681542 10.539006 10.937386 7.272494 7.321407 11.853304 8.731523 9.719230 9.925877 9.364477 10.878157 6.625099 4.717155 3.449151 2.177688 3.919837 1.095674 3.441246 2.179976 8.914804 9.510265 10.711713 10.455153 8.998913 6.967490 5.561983 4.808794 2.507814 5.016576 11.990250 12.554762 9.331146 0.000000 5.318347 9.072815 10.847775 9.019681 7.196945 7.295315 9.950594 8.686150 9.008026 8.762994 9.609129 9.161337 6.585381 4.717184 3.449050 3.919690 2.177559 3.441329 1.095647 2.180141 9.158080 8.585319 10.101974 9.481660 7.737517 7.030225 4.808843 5.558004 5.016452 2.507761 10.264580 10.371578 9.874222 4.347805 0.000000 6.062409 9.612653 11.566461 10.866064 8.154405 8.134456 11.700460 9.597347 10.275483 10.178984 10.328758 10.868013 7.460254 5.445936 3.937320 3.441883 3.442076 2.180972 2.181075 1.095891 9.974575 9.984631 11.352297 10.771324 9.144804 7.736244 5.959221 5.956697 4.347874 4.348151 11.886333 12.260682 10.307139 2.512231 2.512639 0.000000 0.4871508 0.1330854 0.1179788 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= 217 217 218 218 218 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 59808 LenC2= 9550 LenP2D= 29935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.13D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -988.929132719581 -988.717295968732 0.211836750849 -989.235819595710 -0.518523626978 -989.297739813823 -0.061920218113 -989.389901509123 -0.092161695300 -989.412894523805 -0.022993014682 -989.415194620879 -0.002300097074 -989.415378595679 -0.000183974800 -989.415395945353 -0.000017349674 -989.415397292789 -0.000001347436 -989.415395828776 0.000001464013 -989.415397812507 -0.000001983731 -989.415397800296 0.000000012210 -989.415397829378 -0.000000029082 -989.415397833472 -0.000000004094 -989.415397833698 -0.000000000226 -989.415397833710 -0.000000000013 -989.415397833710 0.000000000000 -989.415397834 18 9.860862868354e+02 -5.271910638552e+03 1.817824657334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43104606e-01 4.67327351e-01 -2.63627736e+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 8 8 8 8 8 7 7 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 0.000190081 0.003668774 -0.031848849 0.027907125 0.006508325 -0.018775507 -0.036786898 -0.012177116 0.002442277 -0.020936624 0.012979786 0.044684037 -0.006608138 -0.007369310 0.048104765 0.016705120 0.003795891 -0.011914793 -0.003734011 0.009301502 -0.010223390 0.005419284 0.001871761 0.003144061 -0.012544616 0.000362237 0.002762698 0.004860835 -0.006941314 0.002634945 0.009636120 0.006933372 0.021433126 0.014761532 -0.005527067 -0.031393819 -0.022993739 -0.002071317 -0.030252648 0.021733794 0.003282892 0.016718020 -0.020071109 -0.005821642 0.011594520 0.005737641 -0.010978887 -0.003147426 0.000462390 0.012895118 -0.000891272 0.007068830 -0.009695330 -0.004693539 0.002084878 0.012265453 -0.002442986 0.010147439 0.003246445 -0.007195301 -0.002647190 -0.002390901 0.006636458 0.002833892 -0.000556655 0.002578324 -0.003693523 -0.000357361 0.001585687 -0.001858512 -0.005428396 -0.006550311 0.007167430 0.001121612 -0.004456499 0.003506246 -0.001523984 -0.004056929 -0.002981537 0.002867855 0.005144757 -0.001217257 -0.004797470 0.004256045 -0.002933905 -0.005667070 0.002368339 -0.004904763 0.003315189 0.003380046 0.002142502 -0.002503819 -0.002277976 -0.003283620 0.002994919 0.004432755 -0.006363589 -0.006927438 -0.006644559 0.004056480 -0.004630035 -0.002351292 0.001614317 0.006327399 -0.001196908 0.005523094 0.001626582 -0.003586856 0.048104765 0.012117748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -989.432867776497 -989.432918669208 -0.000050892711 -989.432963527821 -0.000044858613 -989.432962925312 0.000000602509 -989.432963927147 -0.000001001835 -989.432963968367 -0.000000041220 -989.432964015152 -0.000000046785 -989.432964018240 -0.000000003088 -989.432964018365 -0.000000000125 -989.432964018463 -0.000000000098 -989.432964018468 -0.000000000005 -989.432964018 11 9.848172207911e+02 -5.244114652669e+03 1.804864226851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.835998 -18.796637 -18.788187 -18.744520 -18.734192 -14.032713 -14.027147 -10.059790 -10.042729 -10.009063 -9.974141 -9.955438 -9.920449 -9.917083 -9.912671 -9.911885 -9.911680 -9.911564 -9.911330 -9.909856 -1.040030 -1.003148 -0.960298 -0.947225 -0.922859 -0.863297 -0.830814 -0.783072 -0.740138 -0.706984 -0.683297 -0.679552 -0.628540 -0.613467 -0.565712 -0.551821 -0.550058 -0.528295 -0.525136 -0.507785 -0.493626 -0.469276 -0.462443 -0.453764 -0.434096 -0.430690 -0.421329 -0.419449 -0.412039 -0.401169 -0.394071 -0.385165 -0.378445 -0.372262 -0.367521 -0.359893 -0.352450 -0.350282 -0.331292 -0.329244 -0.318984 -0.317712 -0.308112 -0.303887 -0.300146 -0.299023 -0.257602 -0.247356 -0.235599 -0.233339 -0.230843 -0.223745 -0.221989 -0.204744 -0.072621 -0.051278 -0.042738 -0.025589 -0.005770 0.012332 0.046614 0.054642 0.081693 0.086673 0.092948 0.093073 0.100919 0.106735 0.117464 0.123349 0.126772 0.132024 0.134680 0.135890 0.148728 0.150045 0.153529 0.164209 0.166030 0.173998 0.178066 0.187422 0.192117 0.205762 0.213037 0.218175 0.219947 0.227430 0.242375 0.255501 0.265864 0.267420 0.270941 0.280660 0.288181 0.294267 0.298246 0.303019 0.318316 0.323119 0.331181 0.335139 0.337744 0.346921 0.351221 0.352688 0.363061 0.365651 0.367732 0.377657 0.385834 0.395717 0.400836 0.401838 0.403155 0.405349 0.417484 0.429835 0.432877 0.447217 0.455338 0.460782 0.466285 0.474085 0.484345 0.495011 0.501688 0.506506 0.518351 0.531459 0.548867 0.563065 0.578159 0.599401 0.604710 0.615240 0.618483 0.625859 0.643514 0.651231 0.663619 0.672163 0.705857 0.727739 0.734744 0.739226 0.762206 0.766521 0.779102 0.798948 0.807857 0.812435 0.821690 0.832719 0.846383 0.864700 0.876594 0.886889 0.899666 0.902847 0.915987 0.921849 0.927061 0.944600 0.970053 0.986128 0.997752 1.018051 1.027770 1.055342 1.060371 1.087346 1.100079 1.106970 1.114337 1.153873 1.163926 1.180647 1.219691 1.274489 1.297403 1.313038 1.316291 1.362178 1.379528 1.464827 1.494257 1.613784 1.662218 1.682518 1.695541 1.741301 22.309229 22.347447 22.384744 22.449673 22.516847 22.547604 22.566347 22.594327 22.608930 22.653719 22.654261 22.662867 22.772220 31.439149 31.493750 41.436599 41.515085 41.521143 41.542429 41.554716 29.116162 29.116225 29.116834 29.117660 29.117686 22.045027 22.046090 15.956758 15.959020 15.959002 15.958066 15.958101 15.954955 15.956212 15.956256 15.954961 15.956008 15.955638 15.955502 15.957024 2.507069 2.407435 2.854143 2.489381 2.746020 2.025925 2.136940 1.502841 1.560189 1.598462 1.649480 1.607005 1.714432 1.642897 1.772125 1.432142 1.723894 1.564015 1.597774 1.578917 1.343383 1.437226 1.374347 1.285776 1.648203 1.947825 1.257325 1.551005 1.409221 1.727341 1.533829 1.815977 1.198928 1.693791 2.138191 1.583793 1.467510 1.969480 1.671041 1.192568 1.720302 1.477861 1.326093 1.391258 1.855732 2.288234 2.412247 2.248981 1.643087 1.996232 1.201101 1.973394 2.061086 2.341970 2.316924 1.548313 1.381150 2.134155 2.405178 1.600819 1.301365 2.081855 1.560792 1.493025 1.283949 1.319073 1.418548 1.824686 1.513767 1.295339 1.164567 1.822149 1.171704 1.650893 1.545384 1.403177 1.610920 1.408002 1.355912 1.698581 1.813038 1.779878 1.607325 1.773260 1.582576 0.925352 1.505422 1.139337 1.679958 1.391731 1.665962 1.658670 1.531487 1.487942 1.175656 1.794909 1.746746 1.549962 1.537719 1.468490 1.559147 1.671694 1.682710 2.043971 2.057146 1.772640 1.561364 1.728545 1.650054 2.040545 1.766597 1.901332 1.782638 1.706830 1.807248 1.920354 1.987728 2.042843 1.922499 2.198068 2.468517 2.980998 2.460593 2.010508 2.342654 2.218966 2.257464 2.934415 2.953549 2.020701 2.428144 2.365587 2.484446 2.173206 2.231710 2.317576 2.379019 2.635055 2.266810 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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 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 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 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 O 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 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 1.13242 0.85927 0.95235 0.89311 0.97693 1.27342 1.15876 0.19200 0.46310 0.39716 1.13235 0.85940 0.95195 0.88548 1.20888 1.21521 1.02460 0.44124 0.46755 0.25365 1.13255 0.85913 0.97911 0.85184 1.04638 1.05609 1.27052 0.23953 0.34124 0.43795 1.13252 0.85919 0.97458 0.85210 1.12184 1.20957 1.04543 0.40329 0.39643 0.26076 1.13252 0.85920 0.97263 0.85757 1.26848 1.08427 1.03071 0.43750 0.41408 0.22907 1.15907 0.83124 0.81725 0.71392 0.95053 1.19461 0.99179 0.13140 0.46467 0.16217 1.15915 0.83128 0.82738 0.72685 1.09845 1.02299 1.01428 0.40716 0.28283 0.25057 1.17432 0.81409 0.73229 0.61337 0.78363 0.90381 0.92452 0.00636 0.09168 0.11896 1.17429 0.81420 0.72589 0.63983 0.91582 0.84902 0.89666 0.18271 0.07127 0.12579 1.17424 0.81421 0.72516 0.64977 0.92875 0.86284 0.89457 0.21329 0.08928 0.15949 1.17469 0.81385 0.80920 0.26514 0.82999 0.77489 0.81254 0.10024 0.16934 0.10632 1.17462 0.81412 0.79413 0.23870 0.76394 0.86832 0.82169 0.12310 0.12639 0.03649 1.17451 0.81436 0.80084 0.13518 0.82031 0.78701 0.86562 0.07456 0.15199 0.08310 1.17440 0.81409 0.74405 0.70379 0.77903 0.97561 0.83871 0.05776 0.23712 0.09799 1.17438 0.81398 0.75631 0.39130 0.86770 0.91556 0.80701 -0.07235 -0.21598 0.08965 1.17441 0.81405 0.75504 0.54910 0.87294 0.93039 0.80158 0.09201 0.19272 0.20085 1.17441 0.81405 0.75498 0.55226 0.88174 0.92204 0.80080 0.15927 0.12702 0.20051 1.17442 0.81416 0.75617 0.51674 0.88016 0.92297 0.80042 0.12162 0.05708 0.18175 1.17442 0.81415 0.75629 0.51673 0.86938 0.93394 0.80011 0.04741 0.13076 0.18168 1.17443 0.81417 0.75692 0.53061 0.88638 0.90863 0.80353 0.16018 -0.01860 0.21579 0.50395 0.19443 0.50525 0.20010 0.51069 0.24831 0.51377 0.27219 0.50582 0.24351 0.48078 0.15551 0.51154 0.25150 0.51262 0.25742 0.51558 0.25000 0.51529 0.24776 0.49327 0.19387 0.48766 0.17566 0.46926 0.14010 0.51590 0.25628 0.51583 0.25583 0.51574 0.25411 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 O O O O O N N 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 -0.298516 -0.440323 -0.214337 -0.255716 -0.286031 -0.416642 -0.620944 -0.163034 -0.395487 -0.511615 0.143813 0.238524 0.292513 -0.422547 0.472439 -0.383092 -0.387080 -0.225484 -0.224870 -0.232036 0.301624 0.294651 0.240996 0.214036 0.250664 0.363707 0.236958 0.229957 0.234424 0.236957 0.312853 0.336678 0.390642 0.227824 0.228348 0.230148 0.00000 1.17199385e-01 -8.82376278e-02 -2.45733955e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2979 -0.2243 -6.2459 6.2571 -100.1883 -112.1525 -116.1928 -7.0784 17.1487 -5.4389 9.3229 -2.6413 -6.6816 -7.0784 17.1487 -5.4389 21.7337 -8.0860 -35.2162 15.8542 66.5672 -102.3369 -31.6556 -22.3777 -42.1571 25.1301 -8568.3191 -1820.7185 -768.8778 -552.0288 -45.2856 -132.0991 -81.4653 75.0556 32.1836 -1664.6401 -1535.1125 -396.7479 -234.6149 134.3662 47.1052 0 -989.432964 5.136E-9 7.098E-6 6.9313335,-1.9637317,-4.9676018,-5.26262,12.7496704,-4.0436867 C01 [X(C13H16N2O5)] 0.1171994 -0.0882376 -2.4573396 @ 0.000017174 -0.000006793 -0.000009619 0.000008782 0.000005709 -0.000016528 0.000005791 -0.000000152 -0.000006238 0.000001007 0.000005413 0.000013538 -0.000000796 0.000005114 -0.000004658 0.000018346 -0.000029542 0.000006532 0.000007757 0.000003225 0.000002131 -0.000003504 -0.000004162 -0.000004010 0.000001862 0.000005133 -0.000010439 -0.000002551 -0.000000482 0.000015177 -0.000013299 0.000008383 0.000016697 -0.000003686 -0.000002828 -0.000015739 -0.000026918 -0.000007441 0.000005967 -0.000003078 0.000005488 0.000000579 -0.000002931 0.000002575 0.000000675 -0.000000023 -0.000002339 -0.000005546 0.000001499 -0.000001930 0.000006692 -0.000002767 -0.000003442 0.000002812 0.000003809 -0.000003810 0.000002166 -0.000000380 0.000001396 0.000001916 0.000001589 0.000007572 -0.000004262 -0.000004371 0.000000406 -0.000001408 -0.000001412 -0.000001480 -0.000000438 0.000002786 0.000003398 -0.000002404 -0.000000035 0.000003564 -0.000004616 -0.000005269 0.000016297 -0.000002533 -0.000001994 -0.000006564 0.000000382 0.000002872 -0.000005173 -0.000001788 -0.000001011 -0.000002025 -0.000001748 0.000000783 -0.000002281 0.000002896 -0.000001608 0.000002655 0.000004322 0.000003708 0.000002492 0.000005782 -0.000002375 0.000004419 -0.000003038 -0.000000770 -0.000000975 -0.000000727 0.000000951 -0.000001251 0.000004531 0.000000063 -0.000000571 0.000002943 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,9,10,14,15,8,12,11,13,7,6,4,2,3,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,18.1,19.1/rA:36OOO1O1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s2s3s8;s4s7s10;s1s5s6;s1;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s10;s6;s14;s14;s16;s17;s7;s7;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000075855 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1494999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,9,10,14,15,8,12,11,13,7,6,4,2,3,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,18.1,19.1/rA:36OOO1O1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s2s3s8;s4s7s10;s1s5s6;s1;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s10;s6;s14;s14;s16;s17;s7;s7;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-666.inp" -scrdir="/scratch/" chk=000075855-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 000075855 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000039 0.080472 0.028710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.333058e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.0002415094 232 544 232 74 74 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 36 36 36 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 0 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,9,10,14,15,8,12,11,13,7,6,4,2,3,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,18.1,19.1/rA:36OOO1O1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s2s3s8;s4s7s10;s1s5s6;s1;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s10;s6;s14;s14;s16;s17;s7;s7;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527738 0.000000 5.890743 2.323243 0.000000 5.889447 5.976086 5.746451 0.000000 2.364319 4.831240 5.201679 5.024106 0.000000 2.273447 2.616835 3.659478 4.759302 2.347053 0.000000 6.996475 5.751573 5.605047 2.317733 6.604317 5.522133 0.000000 3.660340 2.439735 2.464806 4.367563 2.859971 1.465502 5.029255 0.000000 4.452571 3.500518 3.076892 2.909184 3.393668 2.528987 3.719315 1.561453 0.000000 4.861795 3.588732 3.672757 2.463936 4.443816 3.102283 2.472214 2.593441 1.541401 0.000000 4.696817 1.406201 1.247148 5.284634 4.286467 2.473468 5.325184 1.524982 2.524999 3.076273 0.000000 5.843916 5.117077 4.975878 1.265446 5.257371 4.407078 1.387003 3.936476 2.540811 1.536355 4.545405 0.000000 1.406694 3.946547 4.828942 5.046385 1.259570 1.377618 6.272179 2.465110 3.259128 3.996462 3.725922 5.023906 0.000000 1.502098 5.998271 7.215749 6.659202 2.766309 3.645778 8.062341 4.904321 5.565329 6.072055 6.069460 6.851595 2.445068 0.000000 2.425547 6.760957 8.294831 7.671313 4.244738 4.692757 8.889110 6.082010 6.762172 7.032100 7.091033 7.794160 3.716437 1.508623 0.000000 3.267855 7.175444 8.832778 8.922438 5.134364 5.420632 10.022187 6.817122 7.719799 8.040227 7.647105 8.949193 4.559340 2.540870 1.417663 0.000000 3.275930 7.442091 9.040084 7.622401 5.074199 5.400564 8.782138 6.784229 7.218567 7.240732 7.815475 7.794292 4.526761 2.541035 1.417719 2.443187 0.000000 4.496451 8.165728 9.988541 9.966606 6.497849 6.608975 10.939730 8.043772 8.918047 9.084991 8.783935 9.956761 5.853480 3.840763 2.458298 1.412561 2.824169 0.000000 4.502528 8.401780 10.172967 8.819797 6.450446 6.592764 9.814412 8.016129 8.487323 8.384673 8.931480 8.931378 5.828283 3.840913 2.458326 2.824051 1.412669 2.447669 0.000000 5.004089 8.733312 10.609487 9.922757 7.062926 7.124288 10.846814 8.581360 9.262648 9.241454 9.372906 9.950665 6.394398 4.350045 2.841431 2.448454 2.448592 1.414571 1.414584 0.000000 3.940661 3.200974 2.733405 4.913061 2.580075 2.098084 5.848539 1.107735 2.153655 3.509159 2.131552 4.684677 2.612310 4.972913 6.286561 6.959167 7.134307 8.270495 8.418888 8.926087 0.000000 4.207031 4.382759 4.072259 2.538486 2.833369 2.754950 4.024422 2.171082 1.103573 2.169133 3.465175 2.672726 2.998888 5.081785 6.353313 7.422445 6.759097 8.651341 8.088546 8.947388 2.454216 0.000000 5.453660 3.958808 2.818933 3.243289 4.130121 3.451337 3.887739 2.177025 1.105101 2.188015 2.741533 2.888942 4.179746 6.526110 7.783282 8.707110 8.287269 9.938567 9.572458 10.331334 2.428761 1.782625 0.000000 5.551363 3.235619 3.219898 3.331928 5.270432 3.603475 2.563536 2.939418 2.200995 1.107395 2.838707 2.186813 4.722238 6.874502 7.772205 8.672844 8.019112 9.675987 9.093888 9.869418 3.894390 3.096347 2.503770 0.000000 4.126034 3.453913 4.195339 2.912165 4.216471 2.689729 2.999375 2.746942 2.171707 1.108984 3.321180 2.143498 3.532285 5.365775 6.170308 7.177722 6.296994 8.143978 7.378331 8.235071 3.761941 2.568414 3.090332 1.785876 0.000000 2.393574 2.191873 3.863031 5.277948 3.238463 1.020893 5.697511 2.163591 3.202089 3.373467 2.616052 4.751109 2.080616 3.890376 4.648555 5.247827 5.294278 6.301721 6.340843 6.787997 2.938811 3.585211 4.123347 3.675151 2.750600 0.000000 2.120914 6.461563 7.465522 6.085833 2.648931 3.932421 7.705077 5.038666 5.404147 5.907628 6.362867 6.461657 2.660069 1.104276 2.185256 3.429444 2.715386 4.611568 4.107395 4.883148 5.092961 4.734788 6.347458 6.828616 5.264421 4.342534 0.000000 2.120799 6.248112 7.292039 7.273432 2.738557 3.963258 8.752956 5.081245 5.899246 6.631979 6.222066 7.486828 2.709851 1.104589 2.183580 2.715333 3.426206 4.106376 4.608268 4.880746 4.921162 5.421902 6.755751 7.401532 6.044063 4.312180 1.791477 0.000000 3.353909 6.954403 8.509860 9.198050 4.973142 5.311170 10.311796 6.622537 7.684661 8.169371 7.382534 9.192399 4.467890 2.743996 2.177436 1.096764 3.436617 2.178519 3.920814 3.442156 6.633496 7.441037 8.599931 8.752379 7.394448 5.188071 3.751071 2.506901 0.000000 3.367948 7.435902 8.888433 6.810536 4.862161 5.274830 8.055955 6.562344 6.763856 6.710483 7.689624 7.080928 4.408682 2.744213 2.177454 3.436578 1.096741 3.920910 2.178712 3.442327 6.956326 6.217139 7.828236 7.564103 5.795760 5.271423 2.504552 3.747288 4.341597 0.000000 7.250723 5.415562 5.345383 3.239247 7.035631 5.643544 1.018222 5.127806 4.007574 2.643030 5.135402 2.113853 6.568194 8.436997 9.203646 10.248603 9.134893 11.126193 10.108010 11.063335 6.025441 4.540278 4.141876 2.307998 3.127856 5.673852 8.199493 9.123069 10.508794 8.489759 0.000000 7.748118 6.767886 6.555168 2.544954 7.293770 6.409150 1.020117 5.937488 4.546992 3.410049 6.310907 2.076575 7.048508 8.712037 9.519075 10.713575 9.308550 11.604944 10.319762 11.426671 6.698902 4.693674 4.654958 3.577842 3.887943 6.622079 8.256866 9.431297 11.058233 8.502725 1.758915 0.000000 5.467456 0.994892 2.407355 6.694506 5.787772 3.608472 6.199932 3.303716 4.264541 4.254034 1.977191 5.737770 4.926314 6.935044 7.636034 7.958384 8.318042 8.886220 9.210666 9.474027 3.974266 5.227185 4.554354 3.676349 4.212475 3.143566 7.437463 7.154790 7.699489 8.347919 5.724376 7.218680 0.000000 5.309318 8.681542 10.539007 10.937386 7.272494 7.321408 11.853304 8.731523 9.719230 9.925878 9.364478 10.878157 6.625099 4.717155 3.449150 2.177688 3.919837 1.095675 3.441247 2.179977 8.914804 9.510265 10.711713 10.455153 8.998912 6.967490 5.561983 4.808794 2.507814 5.016577 11.990251 12.554762 9.331146 0.000000 5.318347 9.072815 10.847775 9.019681 7.196944 7.295314 9.950594 8.686149 9.008026 8.762994 9.609129 9.161337 6.585380 4.717184 3.449049 3.919690 2.177559 3.441329 1.095647 2.180141 9.158080 8.585318 10.101973 9.481659 7.737516 7.030225 4.808842 5.558003 5.016452 2.507761 10.264580 10.371578 9.874222 4.347805 0.000000 6.062409 9.612653 11.566461 10.866064 8.154405 8.134456 11.700460 9.597347 10.275483 10.178985 10.328758 10.868013 7.460254 5.445936 3.937319 3.441882 3.442075 2.180972 2.181075 1.095891 9.974575 9.984630 11.352296 10.771324 9.144804 7.736244 5.959220 5.956697 4.347874 4.348151 11.886333 12.260681 10.307139 2.512231 2.512640 0.000000 C13H16N2O5 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 0 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,9,10,14,15,8,12,11,13,7,6,4,2,3,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,18.1,19.1/rA:36OOO1O1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s2s3s8;s4s7s10;s1s5s6;s1;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s10;s6;s14;s14;s16;s17;s7;s7;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4871508 0.1330854 0.1179788 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= 59808 LenC2= 9550 LenP2D= 29935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.13D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -988.958705184656 -988.638740209489 0.319964975166 -989.233833024169 -0.595092814679 -989.349765237532 -0.115932213364 -989.394980059858 -0.045214822325 -989.431092100674 -0.036112040817 -989.432815320487 -0.001723219813 -989.432903079550 -0.000087759063 -989.432936440945 -0.000033361394 -989.432940763624 -0.000004322679 -989.432950378659 -0.000009615035 -989.432949299404 0.000001079255 -989.432950787966 -0.000001488562 -989.432950772461 0.000000015506 -989.432950809938 -0.000000037478 -989.432950811192 -0.000000001254 -989.432950811273 -0.000000000081 -989.432950811323 -0.000000000050 -989.432950811302 0.000000000021 -989.432950811 19 9.848172886423e+02 -5.244114803391e+03 1.804864322428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605218. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.68D+02 7.23D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.20D+02 3.72D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.35D-01 7.53D-02. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.98D-04 1.15D-03. 79 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.00D-08 1.84D-05. 11 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.34D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 6.52D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.190 2.274 159.338 -16.136 -1.315 139.727 316.727 7.009 277.272 -43.979 0.864 280.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2300.500S Fri Jun 9 13:42:16 2017 -18.83600 -18.79664 -18.78819 -18.74453 -18.73419 -14.03271 -14.02714 -10.05979 -10.04273 -10.00906 -9.97414 -9.95544 -9.92044 -9.91708 -9.91267 -9.91188 -9.91168 -9.91156 -9.91133 -9.90985 -1.04003 -1.00315 -0.96030 -0.94722 -0.92286 -0.86330 -0.83081 -0.78307 -0.74014 -0.70698 -0.68329 -0.67955 -0.62854 -0.61346 -0.56571 -0.55182 -0.55006 -0.52829 -0.52514 -0.50778 -0.49362 -0.46928 -0.46244 -0.45376 -0.43410 -0.43069 -0.42133 -0.41945 -0.41204 -0.40117 -0.39407 -0.38517 -0.37844 -0.37226 -0.36752 -0.35989 -0.35245 -0.35028 -0.33129 -0.32924 -0.31898 -0.31771 -0.30811 -0.30389 -0.30015 -0.29902 -0.25760 -0.24736 -0.23560 -0.23334 -0.23084 -0.22375 -0.22199 -0.20474 -0.07262 -0.05128 -0.04274 -0.02559 -0.00577 0.01233 0.04662 0.05464 0.08169 0.08668 0.09295 0.09307 0.10092 0.10673 0.11746 0.12335 0.12677 0.13202 0.13468 0.13589 0.14873 0.15004 0.15353 0.16421 0.16603 0.17400 0.17807 0.18743 0.19212 0.20577 0.21303 0.21816 0.21995 0.22743 0.24237 0.25550 0.26586 0.26744 0.27095 0.28065 0.28819 0.29428 0.29826 0.30302 0.31833 0.32312 0.33117 0.33514 0.33774 0.34692 0.35123 0.35269 0.36304 0.36566 0.36773 0.37766 0.38584 0.39573 0.40083 0.40186 0.40317 0.40535 0.41748 0.42984 0.43288 0.44721 0.45534 0.46078 0.46628 0.47409 0.48434 0.49501 0.50169 0.50650 0.51835 0.53145 0.54887 0.56307 0.57816 0.59940 0.60472 0.61525 0.61849 0.62586 0.64352 0.65123 0.66362 0.67216 0.70585 0.72774 0.73474 0.73923 0.76221 0.76652 0.77910 0.79895 0.80786 0.81244 0.82170 0.83272 0.84638 0.86471 0.87659 0.88689 0.89967 0.90285 0.91598 0.92185 0.92707 0.94460 0.97005 0.98613 0.99775 1.01804 1.02779 1.05534 1.06037 1.08736 1.10008 1.10697 1.11434 1.15386 1.16392 1.18064 1.21969 1.27449 1.29740 1.31304 1.31629 1.36217 1.37953 1.46482 1.49426 1.61378 1.66221 1.68252 1.69553 1.74130 22.30923 22.34745 22.38474 22.44968 22.51685 22.54761 22.56635 22.59433 22.60894 22.65372 22.65427 22.66287 22.77222 31.43915 31.49375 41.43660 41.51509 41.52114 41.54243 41.55472 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 O O O O O N N 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 -0.298502 -0.440373 -0.214335 -0.255726 -0.286010 -0.416606 -0.620958 -0.163107 -0.395579 -0.511481 0.143911 0.238533 0.292462 -0.422561 0.472522 -0.383112 -0.387127 -0.225516 -0.224876 -0.232026 0.301639 0.294654 0.240990 0.214006 0.250637 0.363709 0.236966 0.229953 0.234421 0.236969 0.312852 0.336676 0.390654 0.227843 0.228351 0.230147 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 O O O O O N N C C C C C C C C C C C C C -0.298502 -0.049719 -0.214335 -0.255726 -0.286010 -0.052898 0.028570 0.138532 0.140065 -0.046839 0.143911 0.238533 0.292462 0.044358 0.472522 -0.148690 -0.150158 0.002327 0.003475 -0.001879 0.00000 7.07692702e-02 -2.66717580e-01 -2.44617596e+00 2.07189585e+02 2.27355544e+00 1.59337633e+02 -1.61361269e+01 -1.31542026e+00 1.39726861e+02 -11.3883 -4.9763 -2.7702 -2.5737 -0.0006 -0.0002 0.0004 13.9560 22.7435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5357 13.0013 22.7183 25.0030 37.3257 42.6556 63.9199 67.0144 88.0425 109.3506 121.3873 159.7003 195.0379 203.6625 221.9736 266.2800 319.7913 320.4001 368.6073 402.8609 414.9140 447.2643 487.1518 497.6130 525.9622 529.8717 559.1578 578.5106 581.5762 591.5803 617.5778 638.9180 666.5544 686.8326 700.0741 704.3533 720.6266 758.4799 777.8691 811.1454 837.2262 854.4473 876.2877 894.8812 919.9124 934.6652 950.9151 977.8660 985.4023 990.9715 997.9133 1011.4014 1027.1614 1053.3828 1073.4833 1088.8661 1091.0340 1140.5587 1173.2074 1184.8129 1186.9971 1193.0078 1197.6728 1222.7019 1228.5996 1268.3150 1281.3868 1298.1626 1321.2992 1325.0090 1347.6065 1357.2679 1373.0134 1386.2883 1440.6379 1443.3975 1468.8855 1470.2133 1477.2404 1488.0858 1596.5281 1596.6432 1617.9674 1644.9333 1651.5877 1673.6010 2975.2314 3006.1968 3013.7604 3023.2593 3032.9212 3077.7979 3092.5194 3121.9584 3124.5176 3136.2652 3148.9111 3164.8194 3516.4389 3524.9466 3569.4856 3673.4706 4.2576 4.7103 4.9130 6.3518 9.5791 6.4125 9.0648 5.3262 3.1828 4.4705 5.6016 5.6000 3.8507 6.1157 6.1765 5.8801 2.2207 4.0989 6.7159 2.7985 2.6816 3.9808 1.5238 2.5613 1.8964 2.9745 4.4049 3.1373 1.3575 1.6314 6.3359 1.5863 2.0048 5.8730 7.6677 1.8376 4.9939 2.0334 1.5734 3.4366 3.6844 1.2466 3.7137 3.8737 3.0961 1.7365 1.6206 1.3924 5.2276 6.1463 1.3238 2.3437 2.1789 1.9411 2.9650 1.5137 1.9678 3.1129 1.0540 1.3754 1.1584 1.1855 1.7312 1.3095 2.3750 1.5242 1.5415 1.2850 1.9483 1.2749 1.5357 1.4766 2.0742 8.7621 2.1952 1.0966 1.1679 1.5756 1.2079 2.4090 1.4246 5.9301 6.2184 3.7868 9.5057 9.0385 1.0585 1.0799 1.0577 1.0670 1.0971 1.1079 1.1035 1.0851 1.0883 1.0921 1.0964 1.1017 1.0446 1.0644 1.0777 1.1042 0.0002 0.0005 0.0015 0.0023 0.0079 0.0069 0.0218 0.0141 0.0145 0.0315 0.0486 0.0841 0.0863 0.1495 0.1793 0.2456 0.1338 0.2479 0.5376 0.2676 0.2720 0.4692 0.2131 0.3737 0.3091 0.4920 0.8114 0.6186 0.2705 0.3364 1.4238 0.3815 0.5248 1.6324 2.2141 0.5371 1.5279 0.6892 0.5609 1.3322 1.5216 0.5362 1.6802 1.8277 1.5437 0.8938 0.8634 0.7845 2.9907 3.5562 0.7767 1.4126 1.3545 1.2691 2.0131 1.0574 1.3801 2.3859 0.8547 1.1376 0.9616 0.9941 1.4631 1.1535 2.1122 1.4446 1.4912 1.2759 2.0041 1.3188 1.6431 1.6026 2.3038 9.9212 2.6843 1.3461 1.4847 2.0065 1.5530 3.1429 2.1394 8.9070 9.5911 6.0369 15.2770 14.9160 5.5206 5.7501 5.6603 5.7457 5.9460 6.1834 6.2180 6.2312 6.2597 6.3291 6.4055 6.5014 7.6107 7.7920 8.0906 8.7795 0.0596 0.0417 10.5667 2.9725 5.6033 0.1125 3.5171 0.3082 0.3933 2.2574 5.5492 7.4054 0.5293 7.7407 14.2433 5.2769 1.1967 1.3960 1.4074 0.0034 4.9484 7.2667 39.9106 60.1268 114.1652 78.9503 26.0620 23.3269 65.3922 47.0765 0.1114 132.3473 46.8435 18.3841 55.2508 45.7894 2.3061 73.6665 19.4932 5.3374 12.8412 0.0133 4.1277 46.6666 15.7659 2.1692 1.9251 0.0563 297.2692 0.5862 0.3117 155.7812 1.4785 52.6178 25.3357 6.4557 67.3190 69.8949 0.0136 5.3607 17.2732 43.4719 219.6901 7.7313 11.1234 80.6435 49.6890 27.3889 40.0026 0.2748 85.2621 13.6995 87.5145 0.3864 9.1236 11.1723 144.9031 319.3863 77.7536 24.6760 61.6929 0.1153 0.0866 155.8446 369.2831 218.9692 18.5849 9.6387 22.7002 11.2496 21.3904 13.1486 11.4798 4.1803 1.6497 15.7591 40.3024 20.5846 31.2803 32.0907 68.2127 22.4314 8 8 8 8 8 7 7 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 0.01 -0.10 0.01 -0.03 -0.01 0.00 -0.05 0.04 -0.01 0.11 0.03 -0.01 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.08 0.05 0.01 -0.02 -0.01 0.00 0.02 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