Gaussian 09 GINC-KIMIK2076 CBGUSER 000191502 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 333.10676099999984 0 1 AuxInfo=1/0/N:22,18,21,19,17,15,23,14,13,16,20,12,11,10,4,6,7,8,9,3,5,2,1/E:(17,18)/CRV:3.3,4.3,7.3,11.3,13.2,16.1,19.1,23.4/rA:41P4OOOOO1OOO1NN2NCCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s14;s2s10s13;s5s15;s3;s10;s6s10s11;s19;s18;s11s12s21;s13;s14;s15;s16;s17;s17;s4;s18;s18;s19;s21;s22;s22;s22;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14732.inp" -scrdir="/scratch/" chk=000191502.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000191502 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 31 16 16 16 16 16 16 16 16 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 19 21 21 22 22 22 5 7 8 9 15 16 13 18 14 30 17 20 40 41 16 19 20 20 23 23 38 39 14 16 24 15 25 17 26 27 28 29 22 31 32 21 33 23 34 35 36 37 1.6433 1.6274 1.6736 1.4573 1.463 1.4351 1.4289 1.4686 1.4112 1.0043 1.4404 1.2131 1.0085 0.9862 1.4969 1.3835 1.4971 1.376 1.362 1.3759 1.0115 1.0034 1.5539 1.5532 1.1104 1.5508 1.1123 1.5301 1.1171 1.1181 1.108 1.1148 1.5139 1.1084 1.1028 1.3729 1.1072 1.4397 1.0838 1.0973 1.0977 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 7 7 8 15 13 14 1 1 1 16 16 19 20 23 23 38 3 3 3 14 14 16 4 4 4 13 13 15 2 2 2 14 14 17 2 2 2 10 10 13 5 5 5 15 15 28 3 3 3 22 22 31 10 10 21 6 6 10 19 19 23 18 18 18 35 35 36 11 11 12 1 1 1 1 1 1 2 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 7 8 9 8 9 9 16 18 30 17 40 41 19 20 20 23 38 39 39 14 16 24 16 24 24 13 15 25 15 25 25 14 17 26 17 26 26 10 13 27 13 27 27 15 28 29 28 29 29 22 31 32 31 32 32 21 33 33 10 11 11 23 34 34 35 36 37 36 37 37 12 21 21 106.127 100.6918 115.2778 99.9486 116.6854 115.8541 112.4558 114.3405 110.5881 119.6009 118.7271 117.0247 121.3644 117.9244 120.5777 121.0607 120.1502 121.4612 117.7899 105.3996 106.5454 111.8252 105.7661 113.1172 113.5649 112.2988 110.084 103.9806 105.316 112.3347 112.9956 107.3123 107.5308 104.5422 113.96 111.3769 111.5057 108.0188 107.3732 105.7525 112.1992 109.9868 113.1423 110.2543 111.9508 101.0418 112.7074 110.8413 109.4553 103.2714 108.3775 107.8284 113.328 113.2238 110.3314 120.4188 118.2952 121.286 115.6741 127.3295 116.9918 118.584 120.6392 120.7759 111.0282 111.7886 111.3154 107.9121 107.732 106.8554 116.4676 122.345 121.1815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 7 8 9 5 8 9 5 7 9 16 16 16 15 15 15 18 18 18 13 13 13 30 30 30 1 1 1 19 19 19 20 20 20 16 16 20 20 16 16 19 19 23 23 20 20 38 38 39 39 3 3 3 16 16 16 24 24 24 3 3 3 14 14 14 24 24 24 4 4 4 13 13 13 25 25 25 2 2 2 14 14 14 26 26 26 3 3 3 31 31 31 32 32 32 10 10 33 33 19 19 34 34 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 5 5 5 7 7 7 8 8 8 15 15 15 16 16 16 13 13 13 18 18 18 14 14 14 17 17 17 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 17 17 17 40 40 40 41 41 41 14 17 26 10 13 27 14 16 24 22 31 32 13 15 25 15 28 29 2 13 27 2 13 27 21 33 21 33 6 11 6 11 6 10 12 21 11 21 11 21 4 15 25 4 15 25 4 15 25 2 10 27 2 10 27 2 10 27 2 17 26 2 17 26 2 17 26 5 28 29 5 28 29 5 28 29 35 36 37 35 36 37 35 36 37 23 34 23 34 11 12 11 12 73.5368 -30.2088 -155.6548 -54.1758 50.1119 175.8217 -130.6841 120.6465 -5.6282 0.8235 123.8174 -117.5548 -113.6244 7.5789 128.6515 -141.9765 105.9479 -18.679 -172.2873 -51.8176 67.6175 -27.8267 89.169 -149.5201 -86.7811 39.5428 155.9357 -6.0005 -124.1564 108.9661 178.1772 60.0214 -66.8562 -177.4747 2.4893 -1.7625 178.2016 -3.4258 177.2944 -179.2824 1.4378 -179.4323 -0.2486 178.5149 -0.6105 3.4643 -177.3994 174.3969 -6.4668 20.1176 -99.693 136.9117 132.7422 12.9316 -110.4637 -102.3533 137.8361 14.4408 99.0634 -142.3989 -17.2369 -12.7586 105.7792 -129.0588 -137.3848 -18.847 106.315 -130.0467 111.0206 -16.1901 -8.7805 -127.7131 105.0761 114.1928 -4.7398 -131.9506 87.3722 -38.5257 -161.5941 -153.8195 80.2826 -42.7858 -26.6755 -152.5734 84.3583 177.0373 -62.3973 57.0203 60.0058 -179.4288 -60.0112 -66.6346 53.9309 173.3485 0.8916 -179.4403 -179.0713 0.5968 0.3191 -178.7658 -179.3485 1.5666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13687 LenP2D= 42516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.63D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00312 0.00394 0.00580 0.00714 0.00846 0.00884 0.00964 0.01091 0.01155 0.01385 0.01566 0.01859 0.01987 0.02006 0.02012 0.02053 0.02297 0.02374 0.02878 0.03155 0.03555 0.04389 0.04815 0.05198 0.05356 0.05369 0.05616 0.05664 0.05821 0.05851 0.05963 0.06125 0.06485 0.06542 0.06939 0.07519 0.07822 0.08162 0.09143 0.10587 0.11224 0.11769 0.12649 0.13391 0.13527 0.14329 0.14811 0.15264 0.15890 0.15935 0.15993 0.15994 0.16004 0.16019 0.16061 0.16127 0.16220 0.17559 0.18286 0.19146 0.19751 0.20026 0.22233 0.22304 0.22590 0.23583 0.24608 0.24826 0.25009 0.25125 0.25776 0.26540 0.27209 0.27822 0.29529 0.29958 0.30913 0.31450 0.31824 0.31993 0.32143 0.32306 0.32510 0.32631 0.32732 0.32959 0.33184 0.33449 0.33781 0.33933 0.34006 0.35404 0.35554 0.36030 0.36673 0.38298 0.38739 0.38980 0.40645 0.41727 0.43147 0.44930 0.45651 0.45782 0.46582 0.47180 0.47335 0.49169 0.49328 0.49964 0.50203 0.50368 0.51631 0.74754 0.97717 1.52041 RFO step: Lambda=-1.66787076D-07. 1 2 3 0.00157649 0.00000116 0.00000000 0.00000071 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.29339 3.19103 3.31996 2.97624 2.84374 2.77531 2.75911 2.82417 2.73154 1.89034 2.79590 2.39996 1.93452 1.87236 2.81527 2.60834 2.77114 2.60335 2.55923 2.59642 1.92588 1.92045 2.94102 2.93583 2.08601 2.93282 2.08795 2.88381 2.08778 2.08387 2.09078 2.08537 2.88120 2.08738 2.09650 2.61198 2.06768 2.73371 2.06232 2.08813 2.08673 2.08536 1.84578 1.76505 1.99052 1.79019 2.03585 2.00510 1.93675 1.99346 1.83876 2.11336 1.95970 1.96772 2.16217 1.99650 2.12278 2.10472 2.05663 2.12960 2.09679 1.83006 1.93614 1.94226 1.82390 1.97877 1.94650 1.96724 1.97169 1.86389 1.80326 1.92850 1.93051 1.81638 1.91530 1.88117 1.96952 1.93026 1.94493 1.90710 1.85064 1.91905 1.97166 1.88759 1.92756 1.97983 1.91839 1.81953 1.93371 1.89150 1.91690 1.86949 1.89929 1.88607 1.96877 1.95117 1.88688 2.09626 2.05800 2.12846 2.04496 2.19212 2.04608 2.04873 2.09826 2.13593 1.91431 1.94127 1.93465 1.88894 1.89015 1.89318 2.03195 2.14686 2.10435 1.28945 -0.57136 -2.73341 -0.72483 1.11770 -2.95839 -2.09503 2.28380 0.05703 0.33660 2.44860 -1.71359 -2.11128 0.01878 2.10273 -2.72730 1.59656 -0.58149 -3.04274 -0.90937 1.13559 -0.54031 1.49577 -2.66125 -1.42836 0.74723 2.80086 0.14358 -1.91193 2.23226 -2.93545 1.29223 -0.84676 -3.11795 -0.00852 -0.04328 3.06614 -0.02013 3.12786 -3.10072 0.04726 3.12827 -0.02031 3.13978 -0.00935 0.00972 -3.12454 3.13210 -0.00216 0.65834 -1.47560 2.74220 2.69635 0.56240 -1.50298 -1.46370 2.68554 0.62015 1.59694 -2.59794 -0.48142 -0.36631 1.72199 -2.44467 -2.51059 -0.42228 1.69424 -2.67833 1.52952 -0.66243 -0.54737 -2.62271 1.46853 1.51662 -0.55871 -2.75066 1.16542 -1.00187 -3.10611 -3.10087 1.01503 -1.08922 -0.91686 -3.08415 1.09479 -3.12761 -1.03860 1.06924 1.06622 -3.12797 -1.02012 -1.06465 1.02435 3.13220 0.01258 3.12998 -3.09551 0.02189 0.01428 -3.13515 -3.10256 0.03120 0.00011 -0.00007 0.00000 -0.00006 -0.00004 0.00013 0.00003 -0.00007 -0.00006 0.00001 0.00003 -0.00007 -0.00003 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00007 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 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0.00005 -0.00002 0.00000 0.00006 0.00000 -0.00002 0.00004 -0.00002 -0.00011 -0.00019 -0.00004 -0.00006 -0.00014 0.00002 -0.00006 -0.00014 0.00001 0.00001 -0.00012 0.00003 -0.00005 -0.00018 -0.00003 -0.00009 -0.00023 -0.00007 0.00016 0.00005 -0.00001 0.00024 0.00013 0.00007 0.00007 -0.00004 -0.00010 0.00038 0.00038 0.00036 0.00036 0.00036 0.00034 0.00039 0.00039 0.00037 -0.00007 -0.00005 -0.00015 -0.00013 0.00024 0.00000 0.00021 -0.00002 0.00035 -0.00021 0.00007 -0.00007 -0.00017 0.00048 0.00013 -0.00035 -0.00027 -0.00003 -0.00008 -0.00009 0.00005 0.00001 -0.00017 0.00000 0.00021 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00022 0.00002 0.00003 0.00004 0.00014 0.00005 0.00001 0.00002 0.00002 0.00008 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00012 -0.00001 0.00005 0.00014 0.00005 0.00012 0.00024 -0.00015 -0.00009 -0.00003 0.00010 -0.00002 -0.00007 0.00005 0.00003 -0.00001 -0.00003 -0.00018 -0.00004 -0.00006 0.00009 0.00002 0.00015 0.00001 0.00008 0.00002 -0.00004 -0.00002 -0.00006 0.00000 0.00019 0.00008 -0.00015 0.00007 -0.00016 0.00004 -0.00022 -0.00032 0.00013 0.00020 0.00014 0.00018 0.00014 -0.00020 0.00006 -0.00012 -0.00009 0.00007 0.00018 0.00006 -0.00009 -0.00009 -0.00011 0.00002 -0.00004 0.00001 -0.00006 0.00008 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00005 -0.00001 0.00002 -0.00005 -0.00001 -0.00003 0.00004 -0.00053 -0.00050 -0.00056 -0.00166 -0.00172 -0.00152 -0.00004 -0.00001 -0.00015 -0.00033 -0.00041 -0.00044 0.00045 0.00049 0.00037 -0.00075 -0.00075 -0.00086 0.00114 0.00117 0.00117 -0.00062 -0.00060 -0.00061 0.00110 0.00142 0.00128 -0.00045 -0.00028 -0.00069 -0.00052 -0.00035 -0.00076 -0.00027 -0.00056 -0.00020 -0.00049 0.00018 0.00037 0.00010 0.00030 0.00019 -0.00003 0.00025 -0.00035 -0.00019 0.00039 -0.00095 -0.00037 0.00048 0.00040 0.00050 0.00040 0.00032 0.00042 0.00065 0.00057 0.00068 -0.00065 -0.00067 -0.00022 -0.00048 -0.00050 -0.00005 -0.00065 -0.00067 -0.00022 0.00000 -0.00015 0.00012 0.00003 -0.00012 0.00015 -0.00005 -0.00019 0.00008 0.00088 0.00052 0.00066 0.00091 0.00054 0.00069 0.00076 0.00039 0.00054 0.00049 0.00047 0.00041 0.00027 0.00025 0.00020 0.00056 0.00054 0.00048 -0.00016 -0.00008 0.00014 0.00022 0.00045 -0.00017 0.00037 -0.00025 3.29374 3.19082 3.32003 2.97617 2.84357 2.77579 2.75924 2.82382 2.73127 1.89031 2.79582 2.39986 1.93457 1.87237 2.81510 2.60834 2.77135 2.60329 2.55923 2.59641 1.92587 1.92044 2.94097 2.93561 2.08603 2.93285 2.08799 2.88395 2.08783 2.08388 2.09080 2.08539 2.88128 2.08742 2.09652 2.61198 2.06769 2.73369 2.06231 2.08812 2.08673 2.08536 1.84577 1.76500 1.99040 1.79017 2.03591 2.00524 1.93680 1.99358 1.83900 2.11321 1.95961 1.96769 2.16227 1.99647 2.12271 2.10477 2.05666 2.12960 2.09676 1.82988 1.93610 1.94221 1.82400 1.97880 1.94664 1.96725 1.97177 1.86391 1.80323 1.92848 1.93044 1.81637 1.91549 1.88126 1.96938 1.93033 1.94477 1.90713 1.85043 1.91874 1.97178 1.88780 1.92770 1.98001 1.91853 1.81933 1.93378 1.89138 1.91682 1.86956 1.89948 1.88613 1.96868 1.95108 1.88676 2.09628 2.05796 2.12847 2.04490 2.19220 2.04606 2.04876 2.09825 2.13591 1.91434 1.94124 1.93469 1.88892 1.89017 1.89313 2.03194 2.14683 2.10439 1.28892 -0.57186 -2.73398 -0.72649 1.11598 -2.95991 -2.09507 2.28380 0.05687 0.33627 2.44820 -1.71403 -2.11083 0.01927 2.10309 -2.72804 1.59581 -0.58236 -3.04160 -0.90819 1.13677 -0.54093 1.49517 -2.66186 -1.42726 0.74865 2.80214 0.14313 -1.91221 2.23157 -2.93597 1.29189 -0.84752 -3.11822 -0.00908 -0.04348 3.06566 -0.01995 3.12823 -3.10062 0.04756 3.12847 -0.02034 3.14002 -0.00970 0.00953 -3.12415 3.13115 -0.00253 0.65883 -1.47520 2.74270 2.69675 0.56272 -1.50256 -1.46305 2.68612 0.62083 1.59629 -2.59862 -0.48164 -0.36679 1.72149 -2.44472 -2.51124 -0.42296 1.69402 -2.67834 1.52936 -0.66231 -0.54734 -2.62283 1.46868 1.51658 -0.55891 -2.75058 1.16630 -1.00135 -3.10545 -3.09996 1.01557 -1.08853 -0.91611 -3.08376 1.09532 -3.12712 -1.03813 1.06966 1.06649 -3.12771 -1.01992 -1.06410 1.02489 3.13268 0.01242 3.12990 -3.09537 0.02210 0.01473 -3.13532 -3.10218 0.03095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000021 0.007939 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.591480e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 19 21 21 22 22 22 5 7 8 9 15 16 13 18 14 30 17 20 40 41 16 19 20 20 23 23 38 39 14 16 24 15 25 17 26 27 28 29 22 31 32 21 33 23 34 35 36 37 1.7428 1.6886 1.7568 1.575 1.5048 1.4686 1.4601 1.4945 1.4455 1.0003 1.4795 1.27 1.0237 0.9908 1.4898 1.3803 1.4664 1.3776 1.3543 1.374 1.0191 1.0163 1.5563 1.5536 1.1039 1.552 1.1049 1.526 1.1048 1.1027 1.1064 1.1035 1.5247 1.1046 1.1094 1.3822 1.0942 1.4466 1.0913 1.105 1.1042 1.1035 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 7 7 8 15 13 14 1 1 1 16 16 19 20 23 23 38 3 3 3 14 14 16 4 4 4 13 13 15 2 2 2 14 14 17 2 2 2 10 10 13 5 5 5 15 15 28 3 3 3 22 22 31 10 10 21 6 6 10 19 19 23 18 18 18 35 35 36 11 11 12 1 1 1 1 1 1 2 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 7 8 9 8 9 9 16 18 30 17 40 41 19 20 20 23 38 39 39 14 16 24 16 24 24 13 15 25 15 25 25 14 17 26 17 26 26 10 13 27 13 27 27 15 28 29 28 29 29 22 31 32 31 32 32 21 33 33 10 11 11 23 34 34 35 36 37 36 37 37 12 21 21 105.7554 101.13 114.0485 102.5701 116.6458 114.884 110.9674 114.2168 105.3533 121.0869 112.2825 112.7421 123.8833 114.3908 121.6262 120.5913 117.8362 122.0172 120.1374 104.8548 110.9328 111.2834 104.5019 113.3753 111.526 112.7145 112.9694 106.7932 103.3194 110.4951 110.6099 104.0707 109.7386 107.7833 112.8454 110.5959 111.4362 109.2687 106.034 109.9537 112.9676 108.1511 110.4409 113.4361 109.9157 104.2513 110.7937 108.3748 109.8304 107.1138 108.8215 108.0637 112.8025 111.7936 108.1101 120.1069 117.9147 121.9517 117.1677 125.5994 117.2318 117.3834 120.2216 122.3798 109.6821 111.2264 110.847 108.2281 108.2976 108.4713 116.4224 123.006 120.5701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 8 9 5 8 9 5 7 9 16 16 16 15 15 15 18 18 18 13 13 13 30 30 30 1 1 1 19 19 19 20 20 20 16 16 20 20 16 16 19 19 23 23 20 20 38 38 39 39 3 3 3 16 16 16 24 24 24 3 3 3 14 14 14 24 24 24 4 4 4 13 13 13 25 25 25 2 2 2 14 14 14 26 26 26 3 3 3 31 31 31 32 32 32 10 10 33 33 19 19 34 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 5 5 5 7 7 7 8 8 8 15 15 15 16 16 16 13 13 13 18 18 18 14 14 14 17 17 17 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 17 17 17 40 40 40 41 41 41 14 17 26 10 13 27 14 16 24 22 31 32 13 15 25 15 28 29 2 13 27 2 13 27 21 33 21 33 6 11 6 11 6 10 12 21 11 21 11 21 4 15 25 4 15 25 4 15 25 2 10 27 2 10 27 2 10 27 2 17 26 2 17 26 2 17 26 5 28 29 5 28 29 5 28 29 35 36 37 35 36 37 35 36 37 23 34 23 34 11 12 11 73.88 -32.7368 -156.6131 -41.53 64.0394 -169.5032 -120.0366 130.8523 3.2673 19.2857 140.2947 -98.1817 -120.9675 1.0761 120.4774 -156.2625 91.476 -33.3172 -174.3362 -52.1029 65.0648 -30.9577 85.7014 -152.4783 -81.8389 42.813 160.4776 8.2263 -109.5452 127.8993 -168.1888 74.0396 -48.5158 -178.6452 -0.4882 -2.4799 175.6771 -1.1532 179.213 -177.6582 2.708 179.2368 -1.1639 179.896 -0.5356 0.5568 -179.0228 179.456 -0.1237 37.7204 -84.5455 157.1165 154.4893 32.2234 -86.1146 -83.8639 153.8702 35.5323 91.4979 -148.8511 -27.5832 -20.9882 98.6628 -140.0693 -143.8462 -24.1951 97.0728 -153.4572 87.6348 -37.9546 -31.3619 -150.2699 84.1408 86.8961 -32.0119 -157.6013 66.7737 -57.4027 -177.9671 -177.6668 58.1567 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.10676099999984 AuxInfo=1/0/N:22,18,21,19,17,15,23,14,13,16,20,12,11,10,4,6,7,8,9,3,5,2,1/E:(17,18)/CRV:3.3,4.3,7.3,11.3,13.2,16.1,19.1,23.4/rA:41P4OOOOO1OOO1NN2NCCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s14;s2s10s13;s5s15;s3;s10;s6s10s11;s19;s18;s11s12s21;s13;s14;s15;s16;s17;s17;s4;s18;s18;s19;s21;s22;s22;s22;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.386762 0.000000 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4.057311 3.378648 5.883688 1.380273 2.821605 3.680259 3.559064 3.862846 3.787629 2.533256 4.135891 5.606984 0.000000 6.449883 3.739885 4.166128 5.556059 6.593234 1.270002 5.583171 5.731264 7.939582 1.466422 1.377636 3.598661 3.174531 4.341713 4.775138 2.484788 5.739324 4.210797 2.485616 0.000000 5.453445 4.138524 6.059861 6.469999 5.996704 4.109321 5.141934 4.110805 6.738510 2.393659 2.461948 2.449951 4.718165 5.078639 5.135300 3.788193 5.346806 6.621338 1.382198 2.843546 0.000000 8.307212 5.313064 2.428817 4.663609 7.566181 4.605208 7.307679 8.684054 9.684361 5.651271 6.900457 9.184211 3.770957 4.787005 5.291275 4.503129 6.789565 1.524666 6.943619 5.607995 8.021634 0.000000 6.751559 4.981669 6.282004 7.051880 7.234978 3.564734 6.221987 5.517737 8.071692 2.741463 1.354287 1.373967 5.032516 5.729199 6.027005 4.226199 6.487440 6.520835 2.417127 2.372960 1.446619 7.952863 0.000000 6.423248 3.313177 2.126108 3.005103 5.803535 2.648669 5.888442 6.014083 7.993981 2.611059 3.935129 5.875516 1.103867 2.236934 3.403874 2.211473 4.577464 2.586923 3.665556 2.824838 4.582833 4.055333 4.647199 0.000000 5.048434 2.891006 3.335394 2.057434 4.093393 4.715556 5.171343 4.565083 6.529303 3.325402 5.213312 6.519964 2.201605 1.104898 2.199241 2.926023 2.645540 4.530387 3.552688 4.336078 4.602386 5.715510 5.315242 2.461877 0.000000 3.892041 2.121484 2.912110 2.635099 2.746546 5.510692 3.625650 4.568764 5.199470 4.286860 6.672282 8.290412 2.886091 2.198992 1.104804 3.000757 2.186719 4.360059 4.736233 5.460258 6.109619 4.878999 6.936436 3.951096 3.089270 0.000000 5.157756 2.116188 2.546118 4.432851 5.096450 2.459671 3.991493 5.191893 6.622396 2.111642 3.955490 5.972662 2.196872 3.338744 3.194884 1.102736 4.506111 3.025403 3.265090 2.641170 4.401990 4.033146 4.637376 2.806518 3.959235 3.437927 0.000000 2.937491 2.718109 4.956237 3.760891 2.127981 6.101007 3.711518 2.456271 4.262444 4.009586 6.133733 6.945810 3.938123 2.812779 2.179839 3.733340 1.106392 6.324673 3.525942 5.415646 4.582134 7.344431 5.799463 4.541769 2.468146 3.105745 4.699978 0.000000 3.661793 3.426732 4.824136 3.060332 2.051983 6.974633 4.439775 3.920478 4.751026 5.220916 7.486424 8.572123 4.249182 2.808502 2.146699 4.482471 1.103529 6.305756 5.085463 6.562315 6.256312 7.042608 7.361458 5.004300 2.862258 2.520939 5.322446 1.808384 0.000000 6.353130 3.860141 2.021401 1.000323 5.071851 5.318420 6.115433 6.574912 7.735304 4.899287 6.819216 8.655651 2.440981 1.963594 2.851211 3.743065 3.940359 3.200935 5.690413 5.601221 6.902686 3.752058 7.363951 3.006511 2.824576 2.680569 4.216493 4.511303 3.785090 0.000000 7.479261 4.258936 2.125747 4.647798 7.065515 2.410038 6.398018 7.500828 8.961757 3.799116 4.734742 7.039880 2.675299 4.154091 4.726036 3.022673 6.210033 1.104596 5.169226 3.479073 6.082416 2.202302 5.848002 2.694906 4.851880 4.740623 2.500588 6.477274 6.729477 4.062285 0.000000 8.219723 4.995289 2.119557 3.950907 7.472918 3.456932 7.427886 8.155880 9.738971 4.622356 5.524029 7.721461 2.764456 3.933119 4.970956 3.870044 6.375935 1.109419 5.895052 4.376118 6.789217 2.193490 6.577267 2.456326 4.541021 5.003689 3.797081 6.638432 6.635525 3.326328 1.792428 0.000000 3.431142 2.353683 5.009884 5.078600 3.832793 4.460029 3.297065 2.317070 4.857044 2.125189 3.914085 4.607203 3.749108 3.662896 3.247831 2.736434 3.288390 5.980136 1.094169 3.461934 2.169877 7.216657 3.434167 4.099268 3.361892 4.219137 3.550206 2.644168 4.288883 5.562075 5.674161 6.350240 0.000000 5.443859 4.771878 6.976357 7.125013 6.135529 5.200132 5.383479 3.899894 6.563917 3.384029 3.449247 2.742524 5.606781 5.748724 5.682830 4.678678 5.613974 7.637315 2.149420 3.934384 1.091332 9.025124 2.230389 5.522224 5.167210 6.691773 5.336941 4.730350 6.505317 7.652367 7.136661 7.806186 2.510679 0.000000 9.293705 6.243516 3.399145 5.646437 8.626127 4.874676 8.215634 9.614897 10.677931 6.294186 7.216716 9.529188 4.618700 5.755812 6.330199 5.295843 7.838390 2.163437 7.639465 6.012345 8.614296 1.104991 8.375881 4.717241 6.618614 5.963426 4.735278 8.341441 8.114062 4.749203 2.549565 2.536655 8.023140 9.657015 0.000000 8.570546 5.702784 2.682769 4.348552 7.624383 5.448133 7.734701 9.007088 9.917426 6.277140 7.665722 9.903888 4.088309 4.803328 5.384494 5.058579 6.804839 2.182451 7.500796 6.367256 8.629968 1.104250 8.654494 4.400724 5.745813 4.879469 4.764914 7.433480 6.883921 3.368460 3.118815 2.545035 7.677715 9.594979 1.789895 0.000000 7.873035 5.078858 2.691370 4.996707 7.235334 4.854339 6.760638 8.428643 9.165251 5.705136 7.122865 9.388271 4.034716 4.993645 5.168105 4.450979 6.659299 2.177131 6.953001 5.792325 8.093495 1.103525 8.120437 4.543137 6.002625 4.617551 3.818561 7.299787 6.983909 4.101869 2.550035 3.110435 7.137700 9.067076 1.790093 1.791450 0.000000 8.740647 6.995466 7.934593 8.833744 9.285406 4.731290 8.173918 7.443874 9.991812 4.666755 2.472223 1.019131 6.778069 7.597808 8.034698 6.104666 8.519898 7.893400 4.473342 3.848584 3.360577 9.308443 2.057692 6.198278 7.145499 8.924367 6.367393 7.795484 9.358312 9.102275 7.131015 7.803754 5.468229 3.753793 9.538478 10.070968 9.564173 0.000000 7.915235 6.782719 8.332558 8.836251 8.594617 5.597620 7.619364 6.431616 9.026826 4.744219 3.260465 1.016257 7.024174 7.527371 7.774003 6.230677 7.949064 8.595955 4.040236 4.456043 2.676176 10.041424 2.097887 6.603077 6.937433 8.753234 6.680399 7.090464 8.798535 9.261946 7.926887 8.584323 4.810832 2.544011 10.439510 10.728800 10.217165 1.763917 0.000000 2.282614 1.635733 4.547745 5.113118 2.798989 5.165928 1.023706 2.909099 3.639626 3.440230 5.649605 6.879548 4.001989 3.956201 2.676500 2.811845 3.071513 5.632473 3.424910 4.717578 4.644098 6.376664 5.621198 4.894295 4.383904 2.940677 3.008248 3.357917 4.098013 5.259334 5.402804 6.412155 2.795993 5.067292 7.280782 6.827093 5.897945 7.604381 7.211453 0.000000 2.326816 4.365775 7.427393 6.853402 3.384595 7.476166 3.436358 0.990812 2.850256 5.158957 6.771315 6.786283 6.351699 5.705074 4.751568 5.432838 3.797470 8.635031 4.052023 6.485918 4.529264 9.671971 5.964424 6.898289 5.364810 5.504357 6.135033 3.174709 4.598358 7.487704 8.452895 9.098213 3.061208 4.082609 10.597958 9.990875 9.417322 7.774102 6.576481 3.812475 0.000000 0.2510992 0.1861237 0.1226223 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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13655 LenP2D= 42244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.98D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1535.02639343111 -1534.76006166146 0.266331769655 -1535.44484858691 -0.684786925454 -1535.53691514489 -0.092066557977 -1535.68621687218 -0.149301727293 -1535.70328559277 -0.017068720583 -1535.70532943569 -0.002043842922 -1535.70566600272 -0.000336567033 -1535.70570515794 -0.000039155217 -1535.70574111283 -0.000035954891 -1535.70574093570 0.000000177129 -1535.70574210607 -0.000001170373 -1535.70574345874 -0.000001352662 -1535.70574351749 -0.000000058753 -1535.70574352126 -0.000000003771 -1535.70574352155 -0.000000000291 -1535.70574352153 0.000000000017 -1535.70574352158 -0.000000000043 -1535.70574352 18 1.530800755671e+03 -8.316287552688e+03 2.896808895474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10219522e+00 -1.87046010e+00 -1.25006800e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 15 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.081924701 0.005342312 -0.018003816 -0.003532670 -0.008466040 0.017380249 0.000059113 0.009580955 0.004107842 -0.000500956 0.032673059 -0.002672834 -0.011385344 0.018208166 -0.014876112 0.059317837 0.047731646 0.004689150 0.031886657 0.007987549 0.031674613 0.010013395 -0.034097063 -0.018209392 -0.130050220 -0.015904097 0.042739271 -0.004427343 -0.014714954 -0.003384984 -0.003649914 -0.007655552 -0.002348175 0.000160507 0.005484192 0.004199585 0.000201823 -0.008928485 0.000970346 -0.008717994 -0.006466607 -0.004241203 -0.007818056 0.001966122 -0.004442272 0.010748920 -0.013606993 0.000972797 0.001341798 0.025281220 -0.025226391 0.002127956 -0.001184410 0.008890254 -0.002461327 0.011476054 0.005753294 -0.058815175 -0.039006578 0.001526518 0.001914826 -0.010390298 -0.004088163 0.009143064 0.004670732 0.002912739 0.011117408 0.007782888 -0.001842153 -0.004274330 -0.000314566 0.005414551 0.000675159 -0.006100480 0.006553204 -0.001401726 -0.000400431 -0.012735855 0.003644561 0.000471341 -0.012469794 0.001117840 0.003566451 0.001299041 0.008669790 -0.003039396 0.002534754 -0.000684908 -0.008831234 -0.004429111 0.001147781 0.003902325 -0.002075395 0.004290431 0.000621786 -0.003088868 0.008460417 -0.003026547 -0.003342860 -0.005351759 -0.002829227 0.000429807 0.005277101 0.000792254 -0.000548791 -0.001943346 0.003843376 -0.002718377 -0.000781708 -0.003764882 0.001864919 0.007333849 0.003383109 -0.001355060 -0.010533529 -0.007714696 -0.000201378 -0.004856684 0.001537382 -0.000974882 0.000612058 0.000139618 -0.000637069 0.130050220 0.019529109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1535.75645579004 -1535.75649835939 -0.000042569350 -1535.75649847766 -0.000000118274 -1535.75649883644 -0.000000358779 -1535.75649898529 -0.000000148850 -1535.75649900734 -0.000000022054 -1535.75649900816 -0.000000000820 -1535.75649900830 -0.000000000135 -1535.75649900837 -0.000000000074 -1535.75649901 9 1.529405592646e+03 -8.250476905698e+03 2.864740225296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.532505 -18.832126 -18.811825 -18.807635 -18.798081 -18.789897 -18.780906 -18.759082 -18.740893 -14.079706 -14.043378 -14.001456 -10.032938 -10.030474 -10.015316 -9.992091 -9.990387 -9.989537 -9.983475 -9.980116 -9.955831 -9.933830 -9.898875 -6.501000 -4.717498 -4.717184 -4.716894 -1.014050 -0.995560 -0.973559 -0.969661 -0.947272 -0.945141 -0.939249 -0.908037 -0.894426 -0.887169 -0.824108 -0.750199 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0.314451 0.315340 0.327877 0.329699 0.337701 0.346533 0.352275 0.354258 0.366767 0.367087 0.370287 0.382326 0.384833 0.396045 0.401022 0.402625 0.413210 0.417843 0.425155 0.430525 0.439775 0.448918 0.460799 0.464931 0.493424 0.502132 0.510854 0.518994 0.534353 0.535806 0.548702 0.558349 0.580682 0.593176 0.597942 0.607135 0.630205 0.646676 0.654956 0.660946 0.680811 0.687664 0.694114 0.708119 0.730093 0.740594 0.754123 0.762403 0.776079 0.790188 0.792863 0.811592 0.818831 0.833722 0.842178 0.845410 0.858814 0.865628 0.878221 0.887786 0.899406 0.907512 0.912795 0.922739 0.925313 0.940738 0.945705 0.969107 0.973178 0.984213 0.990241 1.000239 1.011165 1.033919 1.040766 1.056821 1.069024 1.073585 1.076558 1.077647 1.095274 1.117492 1.126012 1.165995 1.202058 1.212645 1.234433 1.259045 1.265454 1.278368 1.308319 1.324385 1.350375 1.410587 1.448291 1.457231 1.508168 1.552214 1.589036 1.683287 1.722158 1.777493 1.807353 1.837851 4.570134 4.604786 4.702535 6.129677 22.302596 22.399238 22.418626 22.487008 22.498011 22.500731 22.574432 22.584435 22.607539 22.629060 22.675631 31.444835 31.467813 31.538119 41.375214 41.436478 41.473596 41.493263 41.523319 41.537650 41.558705 41.569524 166.470662 106.133732 29.117347 29.118650 29.117538 29.117931 29.116426 29.117767 29.118727 29.117171 22.044509 22.045731 22.045052 15.958476 15.959382 15.958219 15.957855 15.957782 15.957311 15.957878 15.955312 15.959425 15.954188 15.956483 15.610354 14.679128 14.678143 14.673102 2.272974 2.463988 2.295645 2.446822 2.678580 2.647102 2.736769 2.133746 2.841193 2.135564 2.044304 1.754768 1.798715 1.723652 1.640827 1.809146 1.744995 1.841168 2.040976 1.716416 1.692095 1.491845 1.469819 1.509512 1.625962 1.627042 1.655458 1.768517 1.593082 1.472080 1.542694 1.423975 1.591647 1.302553 1.475411 1.462660 1.621722 1.555655 1.457651 2.017431 1.640709 1.863506 2.260074 1.513463 1.564472 1.408777 2.376989 1.843921 1.566202 1.925152 1.746984 2.005854 2.102512 2.210418 2.341337 2.359434 2.302113 2.298244 2.292357 2.164695 2.281402 1.894708 1.961401 2.371278 1.899012 1.783808 3.307203 1.968427 2.372721 2.532822 2.145902 2.505724 1.378758 2.252037 2.122150 2.078301 1.747221 2.006796 1.737835 1.804307 1.452158 1.936301 1.664246 1.693505 1.459173 1.681103 1.440253 1.629683 1.955833 1.669034 1.590361 1.805176 1.951216 1.756786 1.296082 1.641761 1.485321 1.498263 1.441312 1.575130 1.804244 1.728345 1.548336 1.589695 1.863685 2.100639 1.905266 1.783847 1.689947 1.584897 1.399242 1.854997 1.760297 1.441889 1.871561 1.915019 1.847969 1.541048 1.903739 1.654771 1.886168 2.111591 2.005185 2.319924 2.292217 2.208582 2.090174 2.293588 2.349265 2.220808 2.312369 2.076966 2.256300 2.070668 2.175481 2.131157 2.014070 2.232793 2.452347 2.480161 2.130645 2.241410 2.841858 2.117124 2.295707 2.195967 2.561888 2.206970 2.485345 2.291776 2.432828 2.355698 2.419991 2.330374 2.333525 2.270484 2.307563 2.424655 2.288462 2.549359 2.694704 2.561400 2.633527 2.672649 2.701670 2.638504 3.074400 2.737685 2.836396 2.725858 2.768535 2.894546 2.748098 3.022828 2.789358 2.809822 2.961439 2.815161 2.937241 2.873498 2.836632 2.907536 2.918294 2.743755 3.022825 2.869509 2.878631 2.980472 2.797749 2.889986 2.705181 3.091391 2.620084 2.897262 2.762562 2.782654 2.849853 2.902798 2.934864 3.011481 3.267091 3.083618 3.096769 3.118640 2.871789 3.104504 3.402071 3.230640 3.809732 3.663555 3.895604 3.957702 4.066841 4.518430 4.584733 5.000486 5.173074 5.205717 5.234292 5.264840 11.452183 11.464443 11.523934 25.385808 57.403369 57.411934 57.398780 57.412156 57.403895 57.397950 57.401234 57.390772 57.376481 57.378900 57.393603 80.070861 80.074204 80.071751 105.856412 105.850848 105.850066 105.848435 105.842810 105.843616 105.841710 105.843735 431.328472 1.529405592646D+03 PT15650.100S 2017-10-20T05:31:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P O O O O O O O O N N N 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 1.456396 -0.365285 -0.325232 -0.428587 -0.478524 -0.231039 -0.698585 -0.760199 -0.584945 -0.254894 -0.048767 -0.615016 -0.107812 -0.200242 -0.018524 -0.040424 -0.366873 -0.238467 -0.069568 0.037920 -0.382149 -0.691212 0.189714 0.291178 0.248239 0.284541 0.291418 0.255332 0.250314 0.373233 0.269585 0.204541 0.343063 0.231559 0.218059 0.221071 0.230486 0.340833 0.316786 0.438316 0.413759 0.00000 -18.78990 -18.78091 -18.75908 -18.74089 -14.07971 -14.04338 -14.00146 -10.03294 -10.03047 -10.01532 -9.99209 -9.99039 -9.98954 -9.98348 -9.98012 -9.95583 -9.93383 -9.89888 -6.50100 -4.71750 -4.71718 -4.71689 -1.01405 -0.99556 -0.97356 -0.96966 -0.94727 -0.94514 -0.93925 -0.90804 -0.89443 -0.88717 -0.82411 -0.75020 -0.74727 -0.72092 -0.68614 -0.65844 -0.62276 -0.61181 -0.59155 -0.58298 -0.56518 -0.56239 -0.53452 -0.52551 -0.50984 -0.49879 -0.49556 -0.49207 -0.47933 -0.47052 -0.45845 -0.44739 -0.42792 -0.42535 -0.41726 -0.41419 -0.41255 -0.40395 -0.40189 -0.39042 -0.38367 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0.75412 0.76240 0.77608 0.79019 0.79286 0.81159 0.81883 0.83372 0.84218 0.84541 0.85881 0.86563 0.87822 0.88779 0.89941 0.90751 0.91280 0.92274 0.92531 0.94074 0.94570 0.96911 0.97318 0.98421 0.99024 1.00024 1.01117 1.03392 1.04077 1.05682 1.06902 1.07358 1.07656 1.07765 1.09527 1.11749 1.12601 1.16599 1.20206 1.21264 1.23443 1.25904 1.26545 1.27837 1.30832 1.32438 1.35038 1.41059 1.44829 1.45723 1.50817 1.55221 1.58904 1.68329 1.72216 1.77749 1.80735 1.83785 4.57013 4.60479 4.70253 6.12968 22.30260 22.39924 22.41863 22.48701 22.49801 22.50073 22.57443 22.58443 22.60754 22.62906 22.67563 31.44484 31.46781 31.53812 41.37521 41.43648 41.47360 41.49326 41.52332 41.53765 41.55870 41.56952 166.47066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74227 1.22731 0.95388 1.02810 1.04313 0.22844 1.83222 1.82765 1.82850 0.16413 0.16629 0.16584 0.59219 0.52663 0.54024 0.17222 0.31106 0.26215 1.13230 0.85949 0.92633 0.94036 1.02402 1.16156 1.24648 0.29264 0.38288 0.46532 1.13236 0.85942 0.93641 0.93561 1.02093 1.11907 1.27443 0.25384 0.35880 0.44339 1.13234 0.85944 0.94630 0.91482 1.23227 0.97764 1.23172 0.44495 0.25148 0.43853 1.13245 0.85933 0.94149 0.94380 1.19147 1.09856 1.10415 0.44443 0.40855 0.36561 1.13249 0.85921 0.96759 0.86760 1.16350 1.15215 1.07247 0.34331 0.33013 0.39169 1.13237 0.85944 0.93883 0.95673 1.00625 1.27802 1.15481 0.29650 0.55725 0.49266 1.13236 0.85956 0.93261 0.95365 1.15091 1.11016 1.17472 0.47708 0.41837 0.50902 1.13276 0.85898 0.97395 1.00031 0.98364 1.18052 1.14162 0.36655 0.49687 0.45753 1.15925 0.83096 0.82977 0.71299 0.98792 0.97964 1.10528 0.07280 0.16409 0.37391 1.15963 0.83045 0.87770 0.71792 1.10974 0.92564 0.93174 0.24531 -0.01695 0.25853 1.15908 0.83131 0.82162 0.74380 1.00036 0.99236 1.15718 0.21718 0.21900 0.47731 1.17443 0.81397 0.74499 0.56929 0.90342 0.78227 0.87022 0.10849 0.02176 0.12122 1.17440 0.81399 0.73757 0.58401 0.87803 0.77217 0.91309 0.04683 0.09060 0.16420 1.17451 0.81393 0.75421 0.53395 0.88402 0.78368 0.86454 0.00699 0.08348 0.10154 1.17453 0.81392 0.75674 0.55541 0.75023 0.81367 0.94225 0.04547 0.00299 0.16681 1.17440 0.81410 0.74538 0.63699 0.81660 0.98900 0.78677 0.07590 0.19211 0.09440 1.17445 0.81417 0.74978 0.61589 0.65913 0.96244 0.95119 0.03397 0.11566 0.14697 1.17443 0.81411 0.77389 0.44909 0.92480 0.88994 0.76528 0.09760 0.03404 0.16761 1.17449 0.81431 0.79157 0.22106 0.81618 0.87694 0.80611 0.17357 0.10344 0.17136 1.17423 0.81427 0.74130 0.51298 0.89870 0.90866 0.86018 0.07502 0.11829 0.25349 1.17422 0.81436 0.72596 0.68306 0.92387 0.88691 0.91019 0.21301 0.15583 0.19135 1.17448 0.81422 0.78366 0.27057 0.92391 0.83953 0.76726 0.10202 -0.01786 0.14896 0.51176 0.20226 0.51521 0.24348 0.51052 0.21755 0.50846 0.18607 0.50800 0.26689 0.50713 0.22792 0.46813 0.16404 0.51074 0.22699 0.51528 0.28148 0.50142 0.16400 0.51051 0.25336 0.50661 0.27413 0.50908 0.27062 0.50847 0.26128 0.48444 0.17207 0.49260 0.18506 0.43751 0.12277 0.46632 0.13141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P O O O O O O O O N N N 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 1.387749 -0.431377 -0.334278 -0.429502 -0.489850 -0.280141 -0.672837 -0.718441 -0.592722 -0.216617 -0.039692 -0.619211 -0.110058 -0.174889 -0.000851 -0.022013 -0.325645 -0.223646 -0.090777 0.050981 -0.357132 -0.678756 0.193265 0.285977 0.241315 0.271936 0.305474 0.225107 0.264949 0.367835 0.262264 0.203244 0.334582 0.236131 0.219259 0.220304 0.230244 0.343490 0.322348 0.439714 0.402264 0.00000 9.55330106e-01 -1.21957425e+00 -2.21256784e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4282 -3.0998 -5.6238 6.8653 -176.3658 -111.3973 -152.8576 15.1493 21.5140 17.5293 -29.4922 35.4763 -5.9840 15.1493 21.5140 17.5293 251.1555 -206.7598 26.3039 84.9723 -11.9561 -86.4267 102.6057 -43.5935 -37.3338 2.3738 -6668.6948 -3381.0856 -1432.9402 259.3585 1164.5556 -98.1798 226.5061 719.1532 -163.1908 -1443.4562 -1366.2856 -870.7002 -30.3374 102.5798 -53.9484 0 -1535.756499 8.164E-9 4.003E-5 -21.926751,26.3757248,-4.4489737,11.2631051,15.9951626,13.0325688 C01 [X(C11H18N3O8P1)] 0.9553301 -1.2195743 -2.2125678 @ -0.000011259 -0.000115216 0.000097468 -0.000118732 0.000073733 -0.000015287 0.000074680 0.000027632 -0.000006412 0.000014517 -0.000074656 0.000019405 0.000000002 0.000123507 -0.000037528 -0.000057451 -0.000035232 -0.000018957 -0.000051106 0.000063906 -0.000007790 0.000009047 0.000003703 -0.000010228 0.000051607 -0.000001913 -0.000039672 -0.000082856 0.000054615 0.000023541 -0.000016464 0.000015158 0.000033384 0.000006470 0.000005238 0.000012303 -0.000031175 -0.000060013 0.000019349 -0.000018906 0.000071355 -0.000023606 0.000052551 -0.000054868 0.000039725 0.000169967 -0.000042389 -0.000087892 0.000002065 -0.000031610 -0.000024919 -0.000100036 -0.000012078 -0.000013706 0.000011031 -0.000009371 -0.000016718 0.000129617 -0.000019677 0.000032727 0.000013619 -0.000009210 0.000021253 0.000015604 0.000012165 0.000014774 -0.000009277 0.000009452 -0.000042831 0.000005840 0.000002499 -0.000001203 0.000004884 -0.000014081 -0.000006939 -0.000013535 0.000017977 -0.000003794 -0.000018388 0.000010962 0.000016997 -0.000005711 0.000001727 -0.000013549 -0.000002826 0.000002859 -0.000006127 -0.000001391 0.000012330 -0.000007085 0.000004436 0.000001716 0.000006098 0.000008993 0.000003636 0.000000564 0.000007594 -0.000002305 0.000010647 0.000003984 -0.000003005 0.000010316 -0.000004145 0.000006345 -0.000005048 -0.000006236 0.000002041 -0.000001702 -0.000001607 0.000008207 -0.000003430 0.000002438 -0.000007360 0.000017306 0.000006620 -0.000009307 0.000028150 -0.000031201 -0.000029885 -0.000008831 -0.000013264 0.000001414 -0.000000754 333.10676099999984 AuxInfo=1/0/N:22,18,21,19,17,15,23,14,13,16,20,12,11,10,4,6,7,8,9,3,5,2,1/E:(17,18)/CRV:3.3,4.3,7.3,11.3,13.2,16.1,19.1,23.4/rA:41P4OOOOO1OOO1NN2NCCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s14;s2s10s13;s5s15;s3;s10;s6s10s11;s19;s18;s11s12s21;s13;s14;s15;s16;s17;s17;s4;s18;s18;s19;s21;s22;s22;s22;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000191502 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H18N3O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.10676099999984 0 1 AuxInfo=1/0/N:22,18,21,19,17,15,23,14,13,16,20,12,11,10,4,6,7,8,9,3,5,2,1/E:(17,18)/CRV:3.3,4.3,7.3,11.3,13.2,16.1,19.1,23.4/rA:41P4OOOOO1OOO1NN2NCCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s14;s2s10s13;s5s15;s3;s10;s6s10s11;s19;s18;s11s12s21;s13;s14;s15;s16;s17;s17;s4;s18;s18;s19;s21;s22;s22;s22;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16022.inp" -scrdir="/scratch/" chk=000191502-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 000191502 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 31 16 16 16 16 16 16 16 16 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000074 0.043691 0.010313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.161895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2320.5746138598 274 636 274 92 92 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.10676099999984 AuxInfo=1/0/N:22,18,21,19,17,15,23,14,13,16,20,12,11,10,4,6,7,8,9,3,5,2,1/E:(17,18)/CRV:3.3,4.3,7.3,11.3,13.2,16.1,19.1,23.4/rA:41P4OOOOO1OOO1NN2NCCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s14;s2s10s13;s5s15;s3;s10;s6s10s11;s19;s18;s11s12s21;s13;s14;s15;s16;s17;s17;s4;s18;s18;s19;s21;s22;s22;s22;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.273209 0.000000 6.269504 3.179195 0.000000 5.926547 3.679346 2.643232 0.000000 1.742788 3.034982 5.460197 4.585170 0.000000 7.123072 4.110421 3.625385 5.492068 7.109407 0.000000 1.688618 2.601878 5.530480 5.920593 2.736225 6.104674 0.000000 1.756846 3.377827 6.451613 5.991279 2.702942 6.646771 2.688721 0.000000 1.574960 4.815855 7.743232 7.308135 2.784761 8.630091 2.778015 2.809907 0.000000 5.030655 2.412539 3.741671 4.711913 5.145821 2.337519 4.305410 4.345720 6.546843 0.000000 7.155397 4.831390 5.502819 6.672675 7.475613 2.355361 6.398544 6.168727 8.572226 2.428399 0.000000 7.854931 6.329997 7.599447 8.313087 8.437909 4.674044 7.397337 6.493940 9.076550 4.115141 2.319027 0.000000 5.576146 2.414720 1.460058 2.499768 4.898338 3.039282 5.000595 5.411616 7.128760 2.537579 4.425428 6.353120 0.000000 4.931448 2.410145 2.391446 1.445468 3.892353 4.484493 4.816692 4.807326 6.425148 3.338870 5.436795 7.022489 1.556320 0.000000 3.537359 1.504843 3.017126 2.499780 2.512728 5.031633 3.429494 3.808063 4.996588 3.497103 5.884918 7.356672 2.437967 1.551980 0.000000 4.668247 1.468630 2.483177 3.731959 4.465155 2.671290 3.819984 4.486777 6.212738 1.489779 3.744367 5.598446 1.553573 2.458991 2.450124 0.000000 2.808748 2.478815 4.501883 3.306157 1.479526 6.233143 3.449024 3.000228 4.114911 4.334681 6.644966 7.717901 3.772979 2.564467 1.526045 3.668204 0.000000 7.556399 4.359355 1.494488 3.912102 6.891689 3.276476 6.631598 7.665359 9.035718 4.298865 5.490706 7.746619 2.481001 3.739724 4.462707 3.312426 5.953998 0.000000 4.455876 2.760378 4.872089 5.294487 4.821540 3.603465 4.057311 3.378648 5.883688 1.380272 2.821605 3.680260 3.559064 3.862845 3.787629 2.533256 4.135891 5.606984 0.000000 6.449882 3.739884 4.166128 5.556059 6.593234 1.270003 5.583170 5.731264 7.939581 1.466422 1.377636 3.598661 3.174531 4.341713 4.775138 2.484788 5.739324 4.210798 2.485616 0.000000 5.453445 4.138524 6.059862 6.470000 5.996705 4.109322 5.141935 4.110806 6.738510 2.393658 2.461948 2.449950 4.718165 5.078639 5.135301 3.788193 5.346806 6.621338 1.382199 2.843546 0.000000 8.307212 5.313064 2.428817 4.663609 7.566181 4.605207 7.307679 8.684053 9.684361 5.651271 6.900457 9.184211 3.770956 4.787004 5.291275 4.503129 6.789564 1.524665 6.943618 5.607995 8.021634 0.000000 6.751559 4.981668 6.282005 7.051881 7.234977 3.564734 6.221987 5.517737 8.071691 2.741463 1.354287 1.373967 5.032517 5.729200 6.027006 4.226199 6.487440 6.520836 2.417127 2.372960 1.446619 7.952863 0.000000 6.423248 3.313177 2.126108 3.005103 5.803534 2.648670 5.888442 6.014083 7.993980 2.611060 3.935130 5.875517 1.103867 2.236934 3.403874 2.211473 4.577463 2.586923 3.665556 2.824839 4.582833 4.055333 4.647199 0.000000 5.048434 2.891006 3.335394 2.057434 4.093393 4.715556 5.171342 4.565083 6.529303 3.325402 5.213312 6.519964 2.201605 1.104898 2.199241 2.926022 2.645540 4.530387 3.552688 4.336078 4.602386 5.715509 5.315242 2.461876 0.000000 3.892042 2.121484 2.912110 2.635099 2.746547 5.510691 3.625650 4.568764 5.199470 4.286860 6.672282 8.290412 2.886091 2.198992 1.104804 3.000757 2.186719 4.360058 4.736233 5.460258 6.109620 4.878999 6.936436 3.951096 3.089270 0.000000 5.157756 2.116188 2.546118 4.432852 5.096450 2.459670 3.991493 5.191893 6.622396 2.111642 3.955490 5.972662 2.196871 3.338744 3.194884 1.102736 4.506111 3.025403 3.265089 2.641169 4.401991 4.033145 4.637376 2.806517 3.959234 3.437927 0.000000 2.937490 2.718109 4.956237 3.760891 2.127981 6.101007 3.711517 2.456270 4.262443 4.009586 6.133733 6.945809 3.938123 2.812779 2.179839 3.733340 1.106393 6.324673 3.525941 5.415645 4.582134 7.344431 5.799462 4.541768 2.468146 3.105745 4.699978 0.000000 3.661793 3.426732 4.824136 3.060332 2.051982 6.974633 4.439774 3.920478 4.751026 5.220916 7.486424 8.572123 4.249182 2.808501 2.146698 4.482471 1.103529 6.305756 5.085463 6.562315 6.256313 7.042608 7.361458 5.004299 2.862259 2.520938 5.322446 1.808385 0.000000 6.353130 3.860141 2.021401 1.000323 5.071851 5.318420 6.115432 6.574912 7.735304 4.899287 6.819216 8.655651 2.440981 1.963594 2.851211 3.743065 3.940358 3.200935 5.690413 5.601221 6.902686 3.752058 7.363951 3.006511 2.824576 2.680569 4.216493 4.511303 3.785090 0.000000 7.479261 4.258935 2.125747 4.647798 7.065515 2.410037 6.398018 7.500827 8.961757 3.799116 4.734741 7.039880 2.675299 4.154091 4.726036 3.022673 6.210032 1.104597 5.169225 3.479073 6.082416 2.202302 5.848002 2.694906 4.851879 4.740623 2.500587 6.477273 6.729477 4.062285 0.000000 8.219723 4.995289 2.119558 3.950908 7.472918 3.456932 7.427886 8.155880 9.738971 4.622357 5.524029 7.721461 2.764456 3.933119 4.970956 3.870044 6.375935 1.109420 5.895052 4.376119 6.789218 2.193490 6.577268 2.456327 4.541021 5.003689 3.797081 6.638433 6.635525 3.326328 1.792428 0.000000 3.431142 2.353683 5.009885 5.078600 3.832793 4.460029 3.297065 2.317070 4.857043 2.125189 3.914084 4.607203 3.749109 3.662897 3.247832 2.736434 3.288391 5.980137 1.094169 3.461934 2.169878 7.216656 3.434166 4.099269 3.361892 4.219137 3.550206 2.644168 4.288884 5.562076 5.674161 6.350241 0.000000 5.443859 4.771878 6.976357 7.125014 6.135529 5.200133 5.383480 3.899894 6.563917 3.384029 3.449246 2.742523 5.606782 5.748724 5.682831 4.678678 5.613975 7.637316 2.149421 3.934384 1.091332 9.025124 2.230389 5.522225 5.167211 6.691774 5.336941 4.730350 6.505318 7.652368 7.136660 7.806186 2.510679 0.000000 9.293705 6.243516 3.399145 5.646438 8.626127 4.874675 8.215634 9.614897 10.677931 6.294186 7.216715 9.529188 4.618700 5.755812 6.330198 5.295842 7.838389 2.163436 7.639464 6.012345 8.614296 1.104991 8.375881 4.717241 6.618614 5.963426 4.735278 8.341440 8.114062 4.749203 2.549565 2.536655 8.023140 9.657015 0.000000 8.570546 5.702785 2.682769 4.348552 7.624384 5.448133 7.734702 9.007089 9.917427 6.277141 7.665722 9.903888 4.088309 4.803329 5.384495 5.058579 6.804839 2.182451 7.500797 6.367256 8.629969 1.104250 8.654494 4.400724 5.745814 4.879469 4.764914 7.433480 6.883922 3.368460 3.118815 2.545035 7.677716 9.594979 1.789895 0.000000 7.873035 5.078858 2.691369 4.996707 7.235334 4.854338 6.760638 8.428643 9.165251 5.705136 7.122864 9.388270 4.034716 4.993645 5.168105 4.450978 6.659299 2.177130 6.953001 5.792325 8.093495 1.103525 8.120437 4.543137 6.002624 4.617552 3.818561 7.299787 6.983909 4.101869 2.550035 3.110435 7.137700 9.067076 1.790092 1.791450 0.000000 8.740647 6.995466 7.934593 8.833745 9.285405 4.731291 8.173918 7.443874 9.991811 4.666755 2.472223 1.019131 6.778069 7.597809 8.034699 6.104666 8.519898 7.893400 4.473342 3.848584 3.360577 9.308443 2.057692 6.198278 7.145499 8.924367 6.367393 7.795483 9.358312 9.102275 7.131014 7.803754 5.468229 3.753793 9.538478 10.070968 9.564173 0.000000 7.915235 6.782719 8.332558 8.836251 8.594617 5.597620 7.619365 6.431616 9.026826 4.744219 3.260465 1.016257 7.024174 7.527371 7.774003 6.230678 7.949065 8.595955 4.040236 4.456043 2.676176 10.041423 2.097887 6.603077 6.937434 8.753235 6.680399 7.090464 8.798535 9.261946 7.926887 8.584324 4.810832 2.544010 10.439510 10.728801 10.217164 1.763916 0.000000 2.282614 1.635732 4.547745 5.113119 2.798989 5.165928 1.023706 2.909098 3.639626 3.440229 5.649604 6.879548 4.001989 3.956200 2.676500 2.811845 3.071513 5.632473 3.424909 4.717577 4.644098 6.376664 5.621197 4.894294 4.383904 2.940678 3.008249 3.357916 4.098013 5.259334 5.402804 6.412155 2.795992 5.067291 7.280782 6.827094 5.897945 7.604380 7.211453 0.000000 2.326816 4.365775 7.427394 6.853402 3.384594 7.476166 3.436358 0.990812 2.850255 5.158956 6.771315 6.786283 6.351699 5.705074 4.751568 5.432839 3.797470 8.635031 4.052023 6.485918 4.529264 9.671971 5.964424 6.898289 5.364810 5.504358 6.135033 3.174709 4.598358 7.487704 8.452895 9.098214 3.061208 4.082609 10.597958 9.990875 9.417322 7.774102 6.576481 3.812475 0.000000 C11H18N3O8P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.10676099999984 AuxInfo=1/0/N:22,18,21,19,17,15,23,14,13,16,20,12,11,10,4,6,7,8,9,3,5,2,1/E:(17,18)/CRV:3.3,4.3,7.3,11.3,13.2,16.1,19.1,23.4/rA:41P4OOOOO1OOO1NN2NCCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s14;s2s10s13;s5s15;s3;s10;s6s10s11;s19;s18;s11s12s21;s13;s14;s15;s16;s17;s17;s4;s18;s18;s19;s21;s22;s22;s22;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2510992 0.1861237 0.1226223 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= 15931 NPrTT= 80736 LenC2= 13655 LenP2D= 42244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.98D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1535.06161135607 -1534.49594437022 0.565666985847 -1535.32374893835 -0.827804568124 -1535.54250585957 -0.218756921226 -1535.73302732855 -0.190521468976 -1535.74620486540 -0.013177536850 -1535.75587596457 -0.009671099170 -1535.75635761389 -0.000481649320 -1535.75656214771 -0.000204533823 -1535.75657228039 -0.000010132678 -1535.75652764267 0.000044637715 -1535.75652780476 -0.000000162088 -1535.75652827097 -0.000000466205 -1535.75652946184 -0.000001190872 -1535.75652956625 -0.000000104406 -1535.75652957166 -0.000000005416 -1535.75652957191 -0.000000000243 -1535.75652957188 0.000000000021 -1535.75652957191 -0.000000000023 -1535.75652957 19 1.529405512250e+03 -8.250476279935e+03 2.864739624254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.04D+02 8.57D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.44D+02 2.19D+00. 123 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.38D-01 1.08D-01. 123 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.22D-04 1.04D-03. 98 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 5.73D-08 2.25D-05. 11 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 6.58D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.77D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 604 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.960 -5.614 235.473 -7.909 13.184 134.140 366.331 -14.856 416.460 -21.231 40.019 242.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7067.800S 2017-10-20T06:02:28.000+02:00 -76.53250 -18.83218 -18.81182 -18.80762 -18.79806 -18.78991 -18.78091 -18.75908 -18.74089 -14.07972 -14.04339 -14.00147 -10.03295 -10.03048 -10.01533 -9.99210 -9.99038 -9.98953 -9.98348 -9.98014 -9.95583 -9.93385 -9.89887 -6.50100 -4.71750 -4.71718 -4.71689 -1.01406 -0.99556 -0.97356 -0.96966 -0.94727 -0.94514 -0.93925 -0.90805 -0.89443 -0.88718 -0.82412 -0.75020 -0.74727 -0.72092 -0.68614 -0.65844 -0.62276 -0.61182 -0.59155 -0.58298 -0.56518 -0.56239 -0.53452 -0.52552 -0.50985 -0.49879 -0.49556 -0.49207 -0.47933 -0.47053 -0.45845 -0.44739 -0.42793 -0.42535 -0.41726 -0.41419 -0.41255 -0.40395 -0.40189 -0.39042 -0.38367 -0.37245 -0.36708 -0.35568 -0.34965 -0.34784 -0.34561 -0.33261 -0.32862 -0.32541 -0.31870 -0.30523 -0.29835 -0.29764 -0.29094 -0.27892 -0.26687 -0.25552 -0.25405 -0.24524 -0.24256 -0.23202 -0.23076 -0.22211 -0.21821 -0.08432 -0.07313 -0.04501 -0.01552 0.00067 0.01559 0.02543 0.03859 0.04736 0.05220 0.05748 0.06303 0.07412 0.07527 0.07955 0.08619 0.08990 0.09245 0.09879 0.09956 0.10592 0.11229 0.11426 0.12277 0.13328 0.13523 0.14828 0.15213 0.16000 0.16349 0.16661 0.17352 0.17684 0.18639 0.18893 0.19719 0.20583 0.21131 0.21818 0.22488 0.23641 0.24260 0.24321 0.25330 0.26639 0.27355 0.27846 0.28640 0.29138 0.29722 0.30951 0.31440 0.31529 0.32780 0.32969 0.33765 0.34650 0.35221 0.35420 0.36677 0.36708 0.37027 0.38231 0.38480 0.39602 0.40104 0.40259 0.41320 0.41783 0.42513 0.43053 0.43976 0.44893 0.46083 0.46494 0.49342 0.50215 0.51087 0.51903 0.53440 0.53578 0.54870 0.55836 0.58068 0.59318 0.59794 0.60715 0.63022 0.64667 0.65495 0.66095 0.68082 0.68770 0.69412 0.70812 0.73010 0.74058 0.75412 0.76241 0.77608 0.79020 0.79288 0.81160 0.81884 0.83374 0.84219 0.84541 0.85882 0.86562 0.87823 0.88780 0.89940 0.90750 0.91279 0.92274 0.92532 0.94076 0.94571 0.96911 0.97317 0.98420 0.99026 1.00024 1.01118 1.03392 1.04076 1.05681 1.06900 1.07358 1.07656 1.07764 1.09527 1.11747 1.12601 1.16598 1.20205 1.21264 1.23443 1.25904 1.26547 1.27836 1.30829 1.32437 1.35037 1.41055 1.44829 1.45721 1.50817 1.55221 1.58903 1.68329 1.72214 1.77749 1.80734 1.83786 4.57013 4.60479 4.70253 6.12968 22.30258 22.39924 22.41861 22.48701 22.49801 22.50072 22.57444 22.58443 22.60754 22.62907 22.67561 31.44482 31.46780 31.53810 41.37522 41.43648 41.47359 41.49326 41.52330 41.53766 41.55870 41.56953 166.47066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P O O O O O O O O N N N 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 1.387903 -0.431052 -0.334354 -0.429550 -0.489913 -0.280107 -0.672842 -0.718489 -0.592719 -0.216215 -0.039569 -0.619176 -0.109670 -0.174805 -0.000970 -0.022723 -0.325591 -0.223508 -0.091136 0.050646 -0.357025 -0.678893 0.193162 0.285897 0.241297 0.271895 0.305586 0.225084 0.264975 0.367827 0.262240 0.203226 0.334759 0.236144 0.219263 0.220323 0.230291 0.343489 0.322355 0.439692 0.402254 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P O O O O O O O O N N N C C C C C C C C C C C 1.387903 -0.431052 -0.334354 -0.061723 -0.489913 -0.280107 -0.233150 -0.316236 -0.592719 -0.216215 -0.039569 0.046668 0.176227 0.066492 0.270924 0.282863 0.164469 0.241958 0.243623 0.050646 -0.120880 -0.009017 0.193162 0.00000 1.48220619e+00 1.49906502e+00 1.68903603e+00 2.12960478e+02 -5.61413244e+00 2.35472983e+02 -7.90933636e+00 1.31836245e+01 1.34140439e+02 -8.3720 0.0004 0.0006 0.0007 5.8204 10.0598 24.8235 41.9269 44.3862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7976 41.8104 44.3327 51.8839 52.6464 64.5589 73.0146 89.5970 107.4470 129.6494 155.1562 166.4011 175.1314 196.0158 201.9134 215.7415 231.4248 234.1697 246.7683 264.0712 281.0557 310.7025 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