Gaussian 09 GINC-KIMIK2022 CBGUSER 000226342 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,18,19,13,14,12,16,11,6,7,9,17,8,10,5,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s11;s12;s4s15s16;s13;s14s18;s3;s5;s6;s6;s11;s12;s13;s14;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27719.inp" -scrdir="/scratch/" chk=000226342.chk nprocshared=4 mem=7500MB #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 000226342 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 20 20 20 5 10 8 15 20 17 31 6 7 21 8 22 23 11 12 9 10 13 14 15 24 16 25 18 26 19 27 17 17 28 19 29 30 32 33 34 1.4361 1.3711 1.2252 1.3621 1.4264 1.3622 0.9728 1.5273 1.5143 1.1001 1.5066 1.0959 1.0958 1.3945 1.3946 1.4774 1.3979 1.3971 1.3955 1.3949 1.087 1.3947 1.0866 1.3953 1.0863 1.3951 1.0868 1.395 1.3948 1.0866 1.3953 1.0863 1.0862 1.0946 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 17 1 1 1 6 6 7 5 5 5 8 8 22 5 5 11 2 2 6 8 8 10 1 1 9 7 7 15 7 7 16 9 9 18 10 10 19 3 3 11 12 12 17 4 4 15 13 13 19 14 14 18 3 3 3 32 32 33 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 20 31 6 7 21 7 21 21 8 22 23 22 23 23 11 12 12 6 9 9 10 13 13 9 14 14 15 24 24 16 25 25 18 26 26 19 27 27 11 17 17 17 28 28 15 16 16 19 29 29 18 30 30 32 33 34 33 34 34 112.9261 117.036 108.5393 111.0259 108.4396 107.626 111.1263 109.6409 108.8887 109.0636 110.3629 112.7498 108.8789 106.7779 108.8833 119.9644 119.982 120.0536 122.5093 121.4677 115.9446 119.1378 120.4839 120.3459 123.4551 116.7263 119.8044 119.9667 120.7624 119.2675 119.9796 120.8864 119.1339 119.5699 121.3692 119.0575 119.9237 120.5105 119.5628 119.4635 120.5381 119.9984 119.9987 119.6467 120.3546 120.5283 119.4687 120.003 120.1881 119.9168 119.8929 120.1476 119.9334 119.919 110.8166 110.3757 108.2515 110.0324 108.6476 108.653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 20 20 15 15 15 31 31 1 1 1 7 7 7 21 21 21 1 1 6 6 21 21 5 5 22 22 23 23 5 5 12 12 5 5 11 11 2 2 6 6 8 8 13 13 8 8 10 10 1 1 9 9 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 27 3 3 11 11 12 12 28 28 13 13 29 29 1 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 5 5 5 10 10 15 15 20 20 20 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 19 19 19 19 6 7 21 9 14 11 17 32 33 34 15 16 8 22 23 8 22 23 8 22 23 11 12 11 12 11 12 2 9 2 9 2 9 15 24 15 24 16 25 16 25 10 13 10 13 1 14 1 14 18 26 18 26 19 27 19 27 3 17 3 17 17 28 17 28 19 29 19 29 18 30 18 30 4 16 4 16 4 15 4 15 14 30 14 30 56.0566 178.4137 -63.941 -25.2143 156.1658 89.9487 -90.0018 58.8004 -63.35 177.8508 -2.5557 177.5025 -58.9213 -178.4873 59.5088 -179.7057 60.7283 -61.2756 59.8702 -59.6958 178.3003 -63.3057 116.726 58.9903 -120.978 179.8581 -0.1102 -151.5731 31.6053 -31.0916 152.0868 86.3182 -90.5034 -179.97 0.7072 -0.0017 -179.3245 179.9708 -0.0355 0.0025 179.9962 -179.3773 -1.4412 -2.5198 175.4163 -2.2676 176.3119 179.7934 -1.6271 -177.2447 2.086 0.6664 179.997 -179.7971 -0.431 1.5298 -179.1041 -179.9545 -0.0038 -0.6215 179.3292 0.0021 179.9747 -179.9917 -0.0191 0.3891 179.8488 -178.9571 0.5026 -0.4823 179.4921 -179.8544 0.12 0.0171 179.9585 -179.9331 0.0084 179.9345 -0.0075 -0.0379 -179.9799 -0.4818 179.5438 -179.9417 0.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9546 LenP2D= 30974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.29D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00715 0.00735 0.01120 0.01522 0.01555 0.01727 0.01780 0.02060 0.02118 0.02137 0.02143 0.02150 0.02151 0.02152 0.02153 0.02154 0.02158 0.02162 0.02170 0.02176 0.02240 0.02310 0.02991 0.03128 0.04230 0.04595 0.05094 0.05895 0.08547 0.09264 0.10142 0.10577 0.10783 0.14616 0.15649 0.15725 0.15993 0.15998 0.16000 0.16001 0.16019 0.16203 0.16268 0.16600 0.17102 0.19064 0.20688 0.21831 0.22112 0.22648 0.22876 0.23555 0.24084 0.24597 0.24710 0.25007 0.25178 0.25300 0.27967 0.30428 0.30841 0.31967 0.33446 0.33893 0.34155 0.34182 0.34283 0.34347 0.34449 0.34868 0.35192 0.35211 0.35224 0.35241 0.35250 0.35600 0.35753 0.39948 0.40891 0.42178 0.42677 0.43372 0.45350 0.45574 0.46274 0.46355 0.46429 0.46704 0.47179 0.47619 0.49940 0.51894 0.53321 0.54033 0.91625 RFO step: Lambda=-9.09942845D-08. 1 2 3 0.00147955 0.00000116 0.00000000 0.00000064 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 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 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 2.84214 2.64555 2.39190 2.66625 2.76739 2.63883 1.87931 2.91664 2.85756 2.09755 2.89366 2.08468 2.09603 2.68448 2.66988 2.80790 2.69876 2.68703 2.67384 2.65317 2.06742 2.67277 2.07127 2.65349 2.07013 2.66066 2.06744 2.69635 2.65431 2.06650 2.68710 2.06836 2.07065 2.09088 2.09128 2.07799 2.01146 2.05306 1.89098 1.90880 1.87604 1.86135 1.98689 1.90623 1.92020 1.94928 1.92839 1.90592 1.91119 1.89438 1.87276 2.09556 2.09826 2.08854 2.12731 2.15022 2.00468 2.10033 2.10543 2.07525 2.14464 2.03519 2.10334 2.08445 2.08131 2.11675 2.10893 2.09207 2.08218 2.10892 2.04993 2.12419 2.08473 2.07528 2.12303 2.20737 1.96766 2.10815 2.08748 2.12247 2.07318 2.09381 2.10064 2.08869 2.08493 2.10215 2.09609 2.10885 2.08234 2.09194 1.93466 1.93489 1.84142 1.91630 1.91823 1.91716 0.86542 3.03054 -1.19386 -0.33162 2.81681 0.00500 -3.13344 1.06336 -1.06952 3.13909 0.00071 -3.13115 -1.00064 -3.13256 1.09471 -3.09919 1.05208 -1.00383 1.03034 -1.10157 3.12570 -0.80485 2.38048 1.31204 -1.78582 -2.82511 0.36021 -2.57744 0.61029 -0.43568 2.75205 1.60362 -1.49183 -3.09752 0.08325 0.00058 -3.10184 3.08496 -0.05670 -0.01307 3.12845 3.12242 -0.09065 -0.06599 3.00412 -0.09164 3.04285 3.12021 -0.02848 -3.05435 0.06937 0.01678 3.14050 -3.12962 -0.00645 0.01864 -3.14137 -3.12601 0.01221 -0.02441 3.11380 0.01266 -3.14021 -3.12886 0.00145 0.00455 3.13929 -3.11840 0.01634 0.00319 3.13388 -3.11946 0.01123 -0.00592 3.12601 3.13862 -0.01264 3.13203 0.00015 0.00140 -3.13048 -0.01480 3.13776 3.13362 0.00299 0.00012 -0.00007 -0.00003 -0.00005 -0.00005 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 -0.00024 -0.00010 -0.00007 0.00001 -0.00021 -0.00008 -0.00020 -0.00004 -0.00003 0.00011 0.00000 -0.00002 0.00007 -0.00005 0.00007 0.00002 -0.00004 0.00010 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-0.00056 -0.00060 -0.00045 -0.00049 -0.00026 -0.00010 -0.00022 -0.00005 0.00008 0.00008 0.00003 0.00003 0.00019 0.00018 0.00003 0.00002 0.00018 -0.00008 0.00015 -0.00011 -0.00008 -0.00009 -0.00012 -0.00014 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00042 -0.00026 -0.00019 -0.00003 0.00027 0.00011 0.00028 0.00012 -0.00002 -0.00002 0.00001 0.00001 0.00020 -0.00003 0.00001 -0.00007 -0.00014 0.00006 0.00000 -0.00005 0.00000 -0.00002 0.00008 0.00001 0.00001 -0.00004 0.00002 -0.00006 0.00003 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00005 0.00002 -0.00002 0.00010 0.00019 -0.00007 -0.00003 0.00010 -0.00013 0.00015 -0.00011 0.00001 -0.00002 0.00003 -0.00010 0.00004 0.00004 0.00001 0.00002 0.00004 -0.00006 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00008 0.00000 -0.00008 0.00004 -0.00003 -0.00001 0.00004 -0.00010 0.00006 0.00002 -0.00005 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0.00105 0.00120 0.00112 -0.00004 -0.00015 0.00009 -0.00002 0.00003 0.00014 -0.00010 0.00001 -0.00086 -0.00094 -0.00078 -0.00085 -0.00038 -0.00019 -0.00030 -0.00012 0.00016 0.00015 0.00008 0.00007 0.00026 0.00022 0.00008 0.00004 0.00012 0.00003 0.00024 0.00014 -0.00001 0.00002 -0.00012 -0.00010 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00005 -0.00029 -0.00022 -0.00020 -0.00014 0.00019 0.00013 0.00017 0.00011 -0.00002 -0.00004 0.00000 -0.00002 2.84286 2.64528 2.39181 2.66610 2.76727 2.63869 1.87923 2.91639 2.85753 2.09750 2.89384 2.08470 2.09602 2.68451 2.66986 2.80791 2.69882 2.68701 2.67394 2.65317 2.06741 2.67282 2.07126 2.65349 2.07014 2.66062 2.06745 2.69647 2.65425 2.06650 2.68711 2.06835 2.07066 2.09091 2.09131 2.07798 2.01163 2.05314 1.89111 1.90876 1.87596 1.86097 1.98725 1.90632 1.92020 1.94928 1.92836 1.90594 1.91116 1.89434 1.87285 2.09563 2.09827 2.08847 2.12735 2.15035 2.00451 2.10032 2.10537 2.07533 2.14482 2.03518 2.10317 2.08450 2.08139 2.11662 2.10899 2.09208 2.08211 2.10897 2.04993 2.12414 2.08482 2.07521 2.12300 2.20743 1.96764 2.10812 2.08747 2.12244 2.07322 2.09379 2.10068 2.08868 2.08485 2.10218 2.09614 2.10888 2.08230 2.09195 1.93476 1.93489 1.84140 1.91626 1.91817 1.91718 0.86440 3.02988 -1.19476 -0.33030 2.81795 0.00543 -3.13292 1.06243 -1.07047 3.13813 0.00141 -3.13051 -1.00080 -3.13266 1.09451 -3.09945 1.05188 -1.00414 1.02976 -1.10209 3.12508 -0.80749 2.37771 1.30951 -1.78847 -2.82726 0.35794 -2.57625 0.61140 -0.43454 2.75311 1.60482 -1.49072 -3.09756 0.08310 0.00067 -3.10185 3.08499 -0.05656 -0.01318 3.12846 3.12156 -0.09159 -0.06677 3.00327 -0.09202 3.04266 3.11990 -0.02860 -3.05419 0.06952 0.01686 3.14057 -3.12936 -0.00623 0.01872 -3.14134 -3.12588 0.01224 -0.02417 3.11395 0.01266 -3.14020 -3.12898 0.00135 0.00453 3.13926 -3.11840 0.01632 0.00318 3.13389 -3.11943 0.01128 -0.00620 3.12579 3.13842 -0.01278 3.13222 0.00027 0.00158 -3.13037 -0.01482 3.13772 3.13362 0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000015 0.006176 0.001480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.005070e-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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 20 20 20 5 10 8 15 20 17 31 6 7 21 8 22 23 11 12 9 10 13 14 15 24 16 25 18 26 19 27 17 17 28 19 29 30 32 33 34 1.504 1.4 1.2657 1.4109 1.4644 1.3964 0.9945 1.5434 1.5122 1.11 1.5313 1.1032 1.1092 1.4206 1.4128 1.4859 1.4281 1.4219 1.4149 1.404 1.094 1.4144 1.0961 1.4042 1.0955 1.408 1.094 1.4268 1.4046 1.0935 1.422 1.0945 1.0957 1.1064 1.1067 1.0996 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 15 17 1 1 1 6 6 7 5 5 5 8 8 22 5 5 11 2 2 6 8 8 10 1 1 9 7 7 15 7 7 16 9 9 18 10 10 19 3 3 11 12 12 17 4 4 15 13 13 19 14 14 18 3 3 3 32 32 33 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 20 31 6 7 21 7 21 21 8 22 23 22 23 23 11 12 12 6 9 9 10 13 13 9 14 14 15 24 24 16 25 25 18 26 26 19 27 27 11 17 17 17 28 28 15 16 16 19 29 29 18 30 30 32 33 34 33 34 34 115.2479 117.6316 108.3454 109.3663 107.4894 106.6473 113.8402 109.2191 110.0193 111.6854 110.4885 109.2013 109.5032 108.5402 107.3012 120.0667 120.2217 119.6645 121.8856 123.1987 114.8595 120.3403 120.6322 118.9033 122.8788 116.6076 120.5124 119.4299 119.2502 121.2808 120.8327 119.867 119.3003 120.8325 117.4525 121.7068 119.4461 118.9046 121.6406 126.4732 112.7386 120.788 119.6037 121.6088 118.7844 119.9667 120.3576 119.6733 119.4575 120.4443 120.097 120.8284 119.3093 119.8594 110.8477 110.8608 105.5053 109.7962 109.9067 109.8453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 20 20 15 15 15 31 31 1 1 1 7 7 7 21 21 21 1 1 6 6 21 21 5 5 22 22 23 23 5 5 12 12 5 5 11 11 2 2 6 6 8 8 13 13 8 8 10 10 1 1 9 9 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 27 3 3 11 11 12 12 28 28 13 13 29 1 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 5 5 5 10 10 15 15 20 20 20 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 19 19 19 6 7 21 9 14 11 17 32 33 34 15 16 8 22 23 8 22 23 8 22 23 11 12 11 12 11 12 2 9 2 9 2 9 15 24 15 24 16 25 16 25 10 13 10 13 1 14 1 14 18 26 18 26 19 27 19 27 3 17 3 17 17 28 17 28 19 29 19 29 18 30 18 30 4 16 4 16 4 15 4 15 14 30 14 49.5848 173.637 -68.4034 -19.0006 161.3913 0.2866 -179.533 60.926 -61.2788 179.8568 0.0406 -179.4015 -57.3326 -179.4824 62.7225 -177.5704 60.2798 -57.5153 59.0344 -63.1154 179.0895 -46.1144 136.3914 75.1741 -102.3201 -161.867 20.6388 -147.6766 34.967 -24.9625 157.6811 91.8808 -85.4756 -177.4751 4.7697 0.0331 -177.7221 176.7552 -3.2488 -0.7491 179.2469 178.9015 -5.1941 -3.781 172.1234 -5.2506 174.3427 178.7748 -1.632 -175.0011 3.9748 0.9614 179.9373 -179.314 -0.3694 1.068 -179.9874 -179.1069 0.6994 -1.3986 178.4077 0.7256 -179.9211 -179.2704 0.083 0.2605 179.8682 -178.6713 0.9364 0.1828 179.5583 -178.7319 0.6436 -0.3389 179.107 179.8299 -0.7241 179.4521 0.0084 0.0805 -179.3633 -0.8477 179.7803 179.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:20,18,19,13,14,12,16,11,6,7,9,17,8,10,5,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s11;s12;s4s15s16;s13;s14s18;s3;s5;s6;s6;s11;s12;s13;s14;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102408 0.000000 5.198910 7.537706 0.000000 6.270784 8.725600 2.779055 0.000000 1.436132 3.587689 4.900317 5.665412 0.000000 2.443196 2.399009 5.247809 6.378424 1.527334 0.000000 2.393984 4.846707 3.654760 4.151162 1.514255 2.508561 0.000000 2.877269 1.225205 6.655189 7.843285 2.471012 1.506640 3.824382 0.000000 2.438679 2.360892 7.135259 8.357454 2.759454 2.529921 4.237618 1.477434 0.000000 1.371060 3.600234 6.461141 7.630270 2.340155 2.820992 3.644608 2.479560 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-312.7956 66.8797 -94.1937 6.1812 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 0 256.16879999999986 AuxInfo=1/0/N:20,18,19,13,14,12,16,11,6,7,9,17,8,10,5,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s11;s12;s4s15s16;s13;s14s18;s3;s5;s6;s6;s11;s12;s13;s14;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.207217 0.000000 5.223031 8.012209 0.000000 6.386940 8.867468 2.671288 0.000000 1.503993 3.672986 5.052820 5.739920 0.000000 2.486693 2.448352 5.629498 6.481155 1.543418 0.000000 2.432198 4.947612 3.777968 4.228776 1.512158 2.560355 0.000000 2.942766 1.265740 7.019952 7.979178 2.544300 1.531256 3.907804 0.000000 2.483978 2.422707 7.324806 8.493506 2.852674 2.542753 4.313275 1.485878 0.000000 1.399962 3.696368 6.504167 7.771798 2.453174 2.856620 3.720796 2.528078 1.428123 0.000000 2.878256 5.704028 2.513365 3.730823 2.541080 3.275002 1.420568 4.637899 4.939170 4.195496 0.000000 3.638864 5.716774 4.213223 3.717289 2.536432 3.510703 1.412842 4.830052 5.367389 4.868985 2.449649 0.000000 3.758454 2.909907 8.658891 9.908652 4.259441 3.865353 5.728969 2.526404 1.421915 2.454457 6.323032 6.755019 0.000000 2.395058 4.886825 7.214945 8.632839 3.724170 4.263424 4.820080 3.825537 2.468501 1.414935 5.124988 5.948336 2.834114 0.000000 4.227027 6.967012 1.410918 2.444651 3.825057 4.529210 2.439103 5.966335 6.339122 5.573878 1.403997 2.809682 7.726572 6.426725 0.000000 4.796734 6.986892 3.670733 2.430109 3.841152 4.714712 2.458643 6.128912 6.692807 6.114249 2.840934 1.414367 8.097883 7.118659 2.448087 0.000000 5.034443 7.535399 2.362811 1.396410 4.343621 5.132527 2.832419 6.612906 7.107942 6.411021 2.461285 2.436415 8.524379 7.326683 1.426848 1.404601 0.000000 4.230833 4.311922 9.208630 10.597314 5.093926 4.990293 6.494286 3.816037 2.457675 2.832277 6.975589 7.565300 1.404167 2.460949 8.364169 8.877198 9.232021 0.000000 3.689782 5.122886 8.551485 10.013650 4.870203 5.140570 6.104152 4.315261 2.832283 2.437849 6.453630 7.210561 2.440790 1.407959 7.783454 8.438580 8.692673 1.421952 0.000000 5.164152 7.968700 1.464442 4.134484 5.317807 5.738024 4.347961 6.962890 7.115763 6.272868 2.929556 5.148251 8.339055 6.835075 2.460047 4.902323 3.715877 8.776282 8.086753 0.000000 2.109630 3.766399 5.901846 6.215257 1.109977 2.177629 2.160525 2.777086 3.019504 2.755922 3.437471 2.640495 4.297276 3.932090 4.589287 4.047950 4.841740 5.123725 4.967985 6.298970 0.000000 3.451101 2.608723 5.883978 6.366451 2.188844 1.103167 2.831804 2.165561 3.444485 3.892353 3.677660 3.390475 4.668096 5.306693 4.725627 4.515519 5.081426 5.891951 6.148443 6.187398 2.540392 0.000000 2.746186 2.974992 5.105277 6.329437 2.176800 1.109172 2.793107 2.157569 2.998814 3.176541 2.999309 3.930506 4.252372 4.477900 4.213048 4.929229 5.046761 5.293747 5.374896 5.016527 3.091993 1.781861 0.000000 2.605032 5.529786 2.817957 4.623977 2.737340 3.256793 2.175706 4.427122 4.552488 3.758433 1.094030 3.435974 5.854243 4.574907 2.182478 3.934553 3.459907 6.412533 5.856223 2.648868 3.773628 3.903360 2.731443 0.000000 3.963401 5.554852 5.308364 4.598757 2.743757 3.668782 2.177115 4.783131 5.355221 5.011309 3.443594 1.096068 6.667254 6.109510 3.905699 2.172357 3.425443 7.520324 7.273115 6.226271 2.399993 3.407780 4.346160 4.340710 0.000000 4.635681 2.572304 9.358828 10.535420 4.882236 4.207252 6.361855 2.702573 2.158261 3.433442 7.012892 7.313843 1.095467 3.929039 8.403465 8.668533 9.152287 2.188293 3.447720 9.063848 4.869537 4.825168 4.614218 6.585220 7.151561 0.000000 2.587516 5.832838 6.877948 8.328479 4.043924 4.855416 4.860341 4.692015 3.451161 2.166894 5.009020 5.953921 3.927952 1.094042 6.187043 6.993179 7.096529 3.461185 2.189840 6.486745 4.290725 5.892596 4.998596 4.466766 6.210931 5.022699 0.000000 5.751436 7.721987 4.518572 2.648397 4.729088 5.576718 3.457132 6.945844 7.559554 7.032038 3.934304 2.194891 8.942983 8.032372 3.433409 1.093544 2.155911 9.744485 9.331851 5.844832 4.753465 5.242746 5.881875 5.027912 2.524033 9.472296 7.904419 0.000000 5.325016 4.986784 10.273217 11.690661 6.161562 5.976695 7.578731 4.697670 3.450830 3.926762 8.060823 8.631264 2.174207 3.449198 9.450092 9.955890 10.324505 1.094528 2.186519 9.793071 6.145503 6.829184 6.269922 7.474708 8.544686 2.534587 4.364678 10.809509 0.000000 4.560002 6.199373 9.216612 10.744516 5.835004 6.200626 6.983934 5.410660 3.928023 3.428544 7.253713 8.078367 3.433173 2.166433 8.530077 9.258772 9.462575 2.184962 1.095741 8.682613 5.916606 7.220790 6.394026 6.620866 8.159102 4.357967 2.518411 10.147020 2.516363 0.000000 6.608780 9.212256 2.111242 0.994487 6.121025 6.803137 4.632892 8.295113 8.753693 7.981070 3.838701 4.389059 10.151691 8.773813 2.439683 3.240529 1.952727 10.787573 10.154411 3.507133 6.726488 6.783248 6.499099 4.556900 5.359890 10.806752 8.420884 3.609791 11.876075 10.846305 0.000000 4.642890 7.870187 2.126527 4.656908 5.082714 5.676733 4.269123 6.771689 6.697615 5.700966 2.911542 5.197130 7.862563 6.078341 2.772820 5.130328 4.082513 8.147952 7.331557 1.106447 6.032331 6.288188 5.027616 2.432729 6.229858 8.678180 5.616518 6.114189 9.153539 7.840613 4.125819 0.000000 4.995834 7.290397 2.126850 4.661978 5.070917 5.198845 4.280246 6.378852 6.647029 5.984821 2.913036 5.215302 7.837277 6.661307 2.775629 5.144062 4.089117 8.371536 7.832277 1.106657 6.126976 5.631222 4.340068 2.447781 6.253990 8.473605 6.478878 6.131186 9.363077 8.500936 4.127785 1.810608 0.000000 6.236226 9.002659 2.052983 4.521419 6.416319 6.806420 5.410677 8.023056 8.168776 7.316714 4.000287 6.118890 9.359352 7.804611 3.340014 5.712603 4.414688 9.752993 9.029699 1.099624 7.390871 7.224989 6.043351 3.743541 7.209445 10.082174 7.401669 6.570308 10.747809 9.567715 3.711610 1.806081 1.805574 0.000000 0.7168408 0.1631835 0.1497020 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9543 LenP2D= 30878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.78D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -917.484331608743 -917.508823929027 -0.024492320284 -917.698782173080 -0.189958244054 -917.746584098732 -0.047801925652 -917.792500141960 -0.045916043228 -917.795781615513 -0.003281473553 -917.796057778526 -0.000276163013 -917.796103540560 -0.000045762034 -917.796108929431 -0.000005388871 -917.796011644813 0.000097284619 -917.796011484194 0.000000160619 -917.796011893625 -0.000000409431 -917.796011946373 -0.000000052748 -917.796011967965 -0.000000021592 -917.796011969000 -0.000000001035 -917.796011969039 -0.000000000039 -917.796011969046 -0.000000000007 -917.796011969 17 9.148720823113e+02 -5.071920950710e+03 1.774759678131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 983040000 MDV= 642088024 LenX= 642088024 LenY= 642035599 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48702418e-01 1.51983077e+00 -1.92850788e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006889278 0.020971062 0.000403683 0.026685878 -0.049918226 0.020897367 -0.028149550 -0.015680085 0.031729552 -0.022565779 -0.001830982 -0.015170171 -0.031452924 -0.020339409 0.003157073 0.005701279 -0.003348261 -0.006860397 0.022053555 -0.000272560 -0.002016423 -0.010317148 0.030449356 -0.010002741 -0.008229166 -0.017442668 0.002549653 0.009410397 0.018540145 -0.001780045 0.000418059 0.001569942 0.003653796 -0.002741637 -0.001985945 -0.006169952 0.014381048 0.004374991 -0.000923726 0.000358579 0.015265350 -0.005004419 0.033122847 -0.002304140 -0.008521224 -0.002206709 -0.005801444 -0.011142600 0.005014078 -0.004859489 -0.009833203 0.014698764 -0.007230560 0.003704825 -0.001675861 0.009398389 -0.002627528 -0.002009875 0.019363887 0.003042697 0.003202284 -0.004539997 -0.005037781 -0.003265137 -0.003525574 0.001725258 -0.006493147 0.003711354 0.004534695 0.001446934 0.002176836 0.004899504 0.004084336 -0.001572448 -0.004405036 -0.002330817 -0.007293921 0.002693158 -0.005632903 0.002160454 -0.001563568 -0.005798193 -0.000632723 -0.002324740 0.006080834 0.000050746 0.000107440 0.002200678 0.005506963 -0.002071109 -0.010070927 0.003826175 0.016824146 -0.002988897 0.006422389 -0.007892531 0.006380556 0.006014279 -0.001470422 -0.002422157 -0.001223885 0.004894770 0.049918226 0.012017328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.823351357797 -917.823513492653 -0.000162134857 -917.823509616878 0.000003875775 -917.823514771171 -0.000005154293 -917.823558238415 -0.000043467244 -917.823557637529 0.000000600886 -917.823558518709 -0.000000881181 -917.823558561055 -0.000000042345 -917.823558590091 -0.000000029036 -917.823558590881 -0.000000000790 -917.823558590900 -0.000000000020 -917.823558590890 0.000000000010 -917.823558591 12 9.134341861688e+02 -5.027918275288e+03 1.753701904376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 983040000 MDV= 642088024 LenX= 642088024 LenY= 642035599 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1.09041 1.29833 0.23747 0.29981 0.45893 1.13255 0.85914 0.97718 0.86564 1.27955 1.10274 0.98018 0.39438 0.28215 0.33840 1.13228 0.85946 0.93638 0.90647 1.15820 1.15090 1.13064 0.39165 0.33982 0.32117 1.13230 0.85945 0.94841 0.89938 1.02417 1.21845 1.21419 0.28615 0.42434 0.41812 1.17446 0.81388 0.74072 0.66249 0.89291 0.71015 0.94003 0.09076 0.04012 0.16940 1.17424 0.81407 0.72531 0.65819 0.87711 0.93145 0.88551 0.10146 0.24076 0.13201 1.17432 0.81393 0.74976 0.40911 0.88556 0.85879 0.86400 -0.19060 -0.02141 -0.10505 1.17461 0.81379 0.78863 0.34170 0.91320 0.85275 0.69959 0.09754 0.06979 0.16231 1.17428 0.81391 0.74773 0.42465 0.91871 0.88742 0.83014 -0.12118 -0.06910 0.21079 1.17445 0.81380 0.77458 0.34571 0.76992 0.95234 0.80923 0.01045 -0.03495 0.15445 1.17428 0.81397 0.74157 0.56582 0.90388 0.86986 0.87405 0.09226 0.21028 0.23870 1.17436 0.81406 0.74771 0.56779 0.91536 0.84610 0.85805 0.13446 0.21729 0.19592 1.17441 0.81400 0.75610 0.56789 0.91537 0.93049 0.75632 0.10076 0.13500 0.20996 1.17433 0.81409 0.74945 0.54785 0.92158 0.90920 0.80238 0.05702 0.15956 0.23992 1.17437 0.81394 0.76503 0.31742 0.90975 0.81892 0.82582 -0.00108 0.09378 0.05981 1.17433 0.81411 0.74852 0.53519 0.92215 0.84752 0.86257 0.05230 0.18476 0.17918 1.17440 0.81397 0.77050 0.33654 0.76483 0.88656 0.89585 0.00717 0.12184 0.10729 1.17438 0.81417 0.75157 0.53403 0.93725 0.89217 0.78644 0.15214 -0.01025 0.21748 1.17445 0.81412 0.76011 0.52823 0.91514 0.92151 0.75362 0.00296 0.11597 0.21296 1.17436 0.81431 0.74909 0.68723 0.93018 0.86415 0.83742 0.18976 0.14494 0.13193 0.51477 0.24301 0.50556 0.23018 0.50419 0.24378 0.51206 0.22523 0.51538 0.24757 0.51001 0.21382 0.51098 0.23205 0.51082 0.23551 0.51494 0.24948 0.51515 0.25097 0.47178 0.14702 0.51116 0.25718 0.51153 0.26104 0.51256 0.24283 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.280318 -0.211910 -0.326966 -0.424945 -0.234913 -0.540109 0.561570 0.086088 0.182668 0.230032 -0.484658 -0.471113 -0.360299 -0.375385 0.222254 -0.320635 0.121041 -0.249380 -0.199076 -0.523359 0.242215 0.264264 0.252029 0.262710 0.237042 0.276163 0.256963 0.253666 0.235579 0.233880 0.381200 0.231665 0.227427 0.244613 0.00000 -1.23206159e-01 1.55487776e+00 4.29410533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3132 3.9521 1.0915 4.1120 -117.7989 -114.8620 -113.1928 4.2353 -12.9410 10.0722 -2.5144 0.4226 2.0918 4.2353 -12.9410 10.0722 117.6980 36.1902 26.2672 -17.3856 84.2314 43.7461 -14.0173 -2.4229 -8.7564 -16.1858 -7121.7091 -1363.1645 -699.2131 -101.9098 -331.1973 40.7945 -33.1698 -128.2522 -31.0931 -1423.2595 -1384.2188 -323.4321 45.0551 -118.4957 -34.4271 0 -917.8235586 6.233E-9 3.397E-5 -1.8693622,0.3141887,1.5551735,3.148854,-9.6212957,7.4884589 C01 [X(C16H14O4)] -0.1232062 1.5548778 0.4294105 @ 0.000132648 0.000103830 -0.000028803 -0.000014549 0.000014786 -0.000025439 0.000059131 -0.000023418 0.000024112 0.000003505 0.000007361 0.000019697 -0.000086160 -0.000154996 0.000044187 -0.000026546 0.000020326 -0.000025368 0.000019101 0.000025615 0.000007247 0.000072692 -0.000034516 0.000034048 0.000010032 -0.000005995 -0.000004475 -0.000110224 0.000004515 0.000000697 0.000011092 -0.000029956 -0.000030665 0.000007230 0.000008530 0.000003249 -0.000009574 0.000012902 -0.000002119 0.000031254 0.000017163 0.000009184 -0.000030805 0.000084279 0.000050556 -0.000019982 0.000002055 0.000003074 -0.000006651 -0.000033073 -0.000025291 0.000018910 0.000004406 0.000001956 -0.000011585 -0.000010431 -0.000001794 -0.000060260 -0.000038449 -0.000046108 0.000005225 0.000011874 0.000003038 -0.000001393 -0.000002324 0.000002894 0.000000196 0.000014713 -0.000003892 -0.000006603 -0.000004959 0.000005420 -0.000002324 -0.000001741 -0.000002541 -0.000000918 -0.000006590 -0.000000141 -0.000006183 0.000000277 -0.000001117 -0.000002913 0.000000753 -0.000000500 -0.000000704 0.000000263 -0.000000642 -0.000002416 0.000007237 -0.000002383 0.000000003 -0.000008978 -0.000013606 0.000018732 0.000008749 0.000004775 0.000008773 0.000000303 0.000011306 0.000001265 0.000005489 -0.000010558 256.16879999999986 AuxInfo=1/0/N:20,18,19,13,14,12,16,11,6,7,9,17,8,10,5,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s11;s12;s4s15s16;s13;s14s18;s3;s5;s6;s6;s11;s12;s13;s14;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000226342 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,18,19,13,14,12,16,11,6,7,9,17,8,10,5,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s11;s12;s4s15s16;s13;s14s18;s3;s5;s6;s6;s11;s12;s13;s14;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28599.inp" -scrdir="/scratch/" chk=000226342-Freq.chk nprocshared=4 mem=7GB #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 000226342 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000054 0.015784 0.005652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.9586107422 228 536 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 256.16879999999986 AuxInfo=1/0/N:20,18,19,13,14,12,16,11,6,7,9,17,8,10,5,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s11;s12;s4s15s16;s13;s14s18;s3;s5;s6;s6;s11;s12;s13;s14;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.207218 0.000000 5.223031 8.012209 0.000000 6.386941 8.867469 2.671289 0.000000 1.503994 3.672987 5.052819 5.739921 0.000000 2.486693 2.448352 5.629498 6.481156 1.543419 0.000000 2.432198 4.947612 3.777968 4.228777 1.512157 2.560355 0.000000 2.942766 1.265741 7.019951 7.979178 2.544300 1.531255 3.907803 0.000000 2.483979 2.422707 7.324806 8.493507 2.852675 2.542753 4.313275 1.485879 0.000000 1.399962 3.696368 6.504167 7.771798 2.453174 2.856619 3.720796 2.528078 1.428123 0.000000 2.878256 5.704029 2.513365 3.730823 2.541079 3.275002 1.420567 4.637899 4.939170 4.195496 0.000000 3.638864 5.716775 4.213222 3.717288 2.536432 3.510704 1.412843 4.830052 5.367390 4.868985 2.449649 0.000000 3.758454 2.909906 8.658890 9.908652 4.259440 3.865352 5.728968 2.526404 1.421914 2.454457 6.323032 6.755019 0.000000 2.395058 4.886826 7.214945 8.632839 3.724170 4.263424 4.820080 3.825538 2.468502 1.414936 5.124988 5.948336 2.834115 0.000000 4.227027 6.967013 1.410918 2.444651 3.825057 4.529210 2.439103 5.966335 6.339122 5.573878 1.403997 2.809682 7.726572 6.426725 0.000000 4.796734 6.986892 3.670733 2.430109 3.841151 4.714712 2.458643 6.128911 6.692807 6.114248 2.840933 1.414367 8.097882 7.118659 2.448087 0.000000 5.034443 7.535399 2.362811 1.396410 4.343620 5.132528 2.832420 6.612906 7.107943 6.411021 2.461285 2.436414 8.524379 7.326683 1.426849 1.404601 0.000000 4.230834 4.311922 9.208630 10.597314 5.093926 4.990293 6.494286 3.816038 2.457675 2.832277 6.975589 7.565300 1.404168 2.460949 8.364169 8.877198 9.232021 0.000000 3.689782 5.122886 8.551485 10.013650 4.870203 5.140570 6.104152 4.315262 2.832283 2.437850 6.453630 7.210562 2.440791 1.407959 7.783454 8.438580 8.692673 1.421952 0.000000 5.164152 7.968701 1.464441 4.134484 5.317807 5.738024 4.347960 6.962889 7.115764 6.272868 2.929555 5.148251 8.339055 6.835075 2.460046 4.902322 3.715877 8.776283 8.086754 0.000000 2.109631 3.766399 5.901846 6.215257 1.109977 2.177629 2.160525 2.777085 3.019504 2.755921 3.437471 2.640496 4.297275 3.932091 4.589287 4.047950 4.841740 5.123725 4.967985 6.298970 0.000000 3.451102 2.608724 5.883978 6.366451 2.188844 1.103168 2.831804 2.165561 3.444486 3.892353 3.677660 3.390475 4.668096 5.306694 4.725627 4.515518 5.081426 5.891952 6.148444 6.187398 2.540392 0.000000 2.746186 2.974992 5.105277 6.329438 2.176800 1.109171 2.793107 2.157568 2.998814 3.176541 2.999309 3.930507 4.252371 4.477900 4.213048 4.929229 5.046762 5.293747 5.374896 5.016528 3.091993 1.781861 0.000000 2.605032 5.529786 2.817957 4.623977 2.737340 3.256793 2.175705 4.427121 4.552488 3.758433 1.094030 3.435974 5.854242 4.574907 2.182478 3.934552 3.459907 6.412533 5.856222 2.648868 3.773628 3.903360 2.731443 0.000000 3.963401 5.554853 5.308364 4.598756 2.743757 3.668783 2.177115 4.783132 5.355222 5.011309 3.443594 1.096068 6.667254 6.109510 3.905699 2.172357 3.425443 7.520325 7.273116 6.226270 2.399994 3.407781 4.346160 4.340709 0.000000 4.635681 2.572304 9.358827 10.535420 4.882236 4.207251 6.361854 2.702573 2.158260 3.433442 7.012892 7.313843 1.095466 3.929039 8.403465 8.668532 9.152287 2.188293 3.447721 9.063848 4.869537 4.825168 4.614217 6.585219 7.151561 0.000000 2.587516 5.832838 6.877949 8.328479 4.043924 4.855415 4.860341 4.692015 3.451160 2.166894 5.009021 5.953921 3.927952 1.094042 6.187044 6.993179 7.096529 3.461185 2.189840 6.486746 4.290725 5.892597 4.998595 4.466766 6.210931 5.022699 0.000000 5.751436 7.721988 4.518572 2.648397 4.729088 5.576719 3.457133 6.945844 7.559555 7.032038 3.934304 2.194891 8.942983 8.032373 3.433409 1.093545 2.155910 9.744485 9.331851 5.844831 4.753465 5.242746 5.881875 5.027912 2.524033 9.472296 7.904420 0.000000 5.325017 4.986784 10.273218 11.690662 6.161563 5.976695 7.578731 4.697671 3.450830 3.926762 8.060824 8.631265 2.174207 3.449198 9.450092 9.955890 10.324505 1.094528 2.186520 9.793072 6.145503 6.829185 6.269921 7.474708 8.544687 2.534587 4.364678 10.809510 0.000000 4.560002 6.199374 9.216612 10.744517 5.835005 6.200627 6.983934 5.410661 3.928023 3.428545 7.253714 8.078368 3.433174 2.166433 8.530078 9.258772 9.462575 2.184962 1.095741 8.682613 5.916606 7.220791 6.394026 6.620867 8.159103 4.357967 2.518411 10.147021 2.516364 0.000000 6.608780 9.212256 2.111242 0.994486 6.121024 6.803137 4.632891 8.295112 8.753693 7.981069 3.838700 4.389058 10.151690 8.773813 2.439683 3.240529 1.952727 10.787573 10.154411 3.507132 6.726488 6.783247 6.499100 4.556900 5.359889 10.806752 8.420884 3.609791 11.876075 10.846305 0.000000 4.642890 7.870188 2.126527 4.656908 5.082713 5.676733 4.269123 6.771689 6.697616 5.700966 2.911542 5.197129 7.862563 6.078341 2.772819 5.130327 4.082512 8.147952 7.331557 1.106447 6.032331 6.288188 5.027617 2.432730 6.229858 8.678179 5.616518 6.114188 9.153540 7.840613 4.125819 0.000000 4.995834 7.290397 2.126849 4.661978 5.070917 5.198845 4.280246 6.378851 6.647029 5.984821 2.913036 5.215301 7.837276 6.661307 2.775628 5.144062 4.089117 8.371537 7.832277 1.106657 6.126976 5.631222 4.340068 2.447782 6.253990 8.473605 6.478878 6.131186 9.363078 8.500937 4.127785 1.810608 0.000000 6.236226 9.002659 2.052982 4.521419 6.416319 6.806420 5.410676 8.023056 8.168776 7.316715 4.000287 6.118889 9.359352 7.804611 3.340013 5.712602 4.414688 9.752993 9.029699 1.099623 7.390871 7.224989 6.043351 3.743541 7.209445 10.082173 7.401669 6.570307 10.747810 9.567715 3.711610 1.806081 1.805574 0.000000 C16H14O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,18,19,13,14,12,16,11,6,7,9,17,8,10,5,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s1s9;s7;s7;s9;s10;s3s11;s12;s4s15s16;s13;s14s18;s3;s5;s6;s6;s11;s12;s13;s14;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7168408 0.1631835 0.1497020 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= 11026 NPrTT= 57078 LenC2= 9543 LenP2D= 30878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.78D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -917.525971721565 -917.621688929893 -0.095717208328 -917.697319668136 -0.075630738243 -917.141524643207 0.555795024929 -917.777393257651 -0.635868614444 -917.821666436789 -0.044273179137 -917.823289737227 -0.001623300438 -917.823392623536 -0.000102886309 -917.823429515839 -0.000036892303 -917.823433921150 -0.000004405310 -917.823524432436 -0.000090511287 -917.823524317189 0.000000115247 -917.823524642152 -0.000000324962 -917.823524711582 -0.000000069430 -917.823524734660 -0.000000023078 -917.823524735102 -0.000000000443 -917.823524735184 -0.000000000082 -917.823524735191 -0.000000000006 -917.823524735 18 9.134344172662e+02 -5.027918473827e+03 1.753701921083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789221. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.34D+02 8.78D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.49D+02 2.44D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 6.39D-01 8.63D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 6.07D-04 1.94D-03. 85 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 9.98D-08 3.46D-05. 10 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 6.29D-12 3.13D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.52D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.114 8.209 179.062 2.020 -4.404 125.128 467.954 -4.870 372.981 16.225 -28.276 234.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2623.400S 2018-01-12T02:41:57.000+01:00 -18.81399 -18.80507 -18.79166 -18.75527 -9.99278 -9.98232 -9.98035 -9.97472 -9.97198 -9.96678 -9.92665 -9.92483 -9.92231 -9.92005 -9.91833 -9.91741 -9.91671 -9.91548 -9.91303 -9.91076 -0.99359 -0.98301 -0.96491 -0.94878 -0.79499 -0.78615 -0.74174 -0.71006 -0.69633 -0.68625 -0.67867 -0.64942 -0.60666 -0.58593 -0.56359 -0.55169 -0.54000 -0.50979 -0.50006 -0.48559 -0.47850 -0.44954 -0.44243 -0.43649 -0.42898 -0.41942 -0.41215 -0.40666 -0.39753 -0.39010 -0.38318 -0.37863 -0.36918 -0.36612 -0.36221 -0.35023 -0.34126 -0.33239 -0.32907 -0.31455 -0.30848 -0.30353 -0.30213 -0.29648 -0.28945 -0.27852 -0.24092 -0.22208 -0.21083 -0.20575 -0.19027 -0.09927 -0.04666 -0.04006 -0.03454 -0.01056 0.01196 0.04611 0.07164 0.07781 0.08969 0.09281 0.09414 0.09931 0.10246 0.11547 0.12521 0.13047 0.13613 0.14074 0.14649 0.15165 0.15445 0.15709 0.16467 0.16718 0.17696 0.18106 0.19088 0.20521 0.20756 0.21476 0.21978 0.22531 0.23793 0.24886 0.25287 0.26186 0.26506 0.27172 0.27778 0.28357 0.28870 0.29006 0.29675 0.30924 0.31369 0.32161 0.32940 0.33253 0.34297 0.34605 0.35078 0.35677 0.36407 0.36925 0.37502 0.37801 0.38056 0.38995 0.39758 0.40108 0.40505 0.41024 0.41396 0.42359 0.42558 0.43057 0.44095 0.44598 0.45543 0.46302 0.47711 0.49180 0.50319 0.50617 0.52084 0.53038 0.53836 0.56711 0.57363 0.58367 0.60233 0.60873 0.61582 0.62670 0.63861 0.65748 0.66496 0.68585 0.69347 0.71194 0.71729 0.72990 0.75197 0.78748 0.80051 0.81132 0.82564 0.84443 0.85253 0.86178 0.88581 0.90247 0.90888 0.93566 0.94373 0.94759 0.94928 0.96335 0.97083 0.98772 0.99836 1.03324 1.03622 1.04258 1.06618 1.07678 1.09479 1.11127 1.12201 1.14143 1.14962 1.16392 1.16879 1.19632 1.21474 1.22271 1.29563 1.30590 1.34700 1.38327 1.44996 1.46957 1.66299 1.73201 1.77574 1.81928 22.25567 22.34570 22.48999 22.49887 22.52942 22.55820 22.56668 22.57176 22.61552 22.65017 22.65793 22.66130 22.67834 22.71114 22.76515 22.78124 41.52144 41.53984 41.54315 41.56925 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.280327 -0.211946 -0.326888 -0.424941 -0.235037 -0.540079 0.561837 0.086117 0.182791 0.230051 -0.484685 -0.471165 -0.360319 -0.375440 0.222011 -0.320659 0.121080 -0.249415 -0.199063 -0.523347 0.242247 0.264268 0.252029 0.262692 0.237017 0.276183 0.256985 0.253660 0.235584 0.233870 0.381199 0.231664 0.227432 0.244594 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 C C C C C C C C C C C C C C C C -0.280327 -0.211946 -0.326888 -0.043742 0.007210 -0.023783 0.561837 0.086117 0.182791 0.230051 -0.221993 -0.234147 -0.084136 -0.118456 0.222011 -0.066999 0.121080 -0.013831 0.034807 0.180343 0.00000 -9.95185887e-02 1.61334103e+00 6.45434094e-02 2.67113934e+02 8.20855250e+00 1.79062328e+02 2.02036589e+00 -4.40409252e+00 1.25128035e+02 -7.3790 -3.7135 0.0008 0.0010 0.0011 1.4394 18.1390 41.9012 51.3608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6884 41.8846 51.3582 89.3828 95.7856 133.9572 142.8310 162.7260 191.1940 210.8657 234.3588 259.6303 267.8600 285.5693 333.5862 368.3810 399.9807 437.7638 446.0513 454.5474 497.4222 500.8920 513.0766 523.6137 536.1844 552.3152 559.9581 607.0342 630.0788 644.5354 704.6180 724.7958 733.2230 754.2060 774.5483 795.7320 809.1913 823.5022 859.8507 865.6679 878.8765 931.6056 936.6148 963.5126 974.6706 996.1806 1009.3080 1021.4273 1038.3360 1058.0325 1107.8263 1114.1972 1117.4874 1142.5563 1155.9519 1162.6479 1175.3707 1186.7816 1204.7577 1219.5744 1229.3564 1252.4008 1270.6362 1296.9910 1311.6043 1315.5347 1348.3966 1392.0055 1421.1008 1424.1027 1426.8212 1447.4159 1450.9852 1458.5748 1464.8851 1473.8270 1509.4275 1571.1718 1592.8043 1611.2448 1621.1379 1622.9520 2969.3730 2976.2476 2992.5898 3060.2862 3082.7572 3130.2975 3133.8318 3135.9722 3147.5648 3161.0997 3163.4507 3174.2301 3174.4684 3512.2552 5.0015 5.3857 6.4784 3.3265 4.6701 3.3305 5.6444 4.6324 1.5944 3.6570 5.9911 2.6710 5.1588 5.6027 4.0610 6.1291 3.2599 4.6366 3.2993 4.9496 3.3186 1.3345 4.0196 3.7304 5.6377 5.2592 3.0400 6.3802 4.3892 4.4925 5.2657 3.7360 4.6143 4.2003 1.3086 4.5556 3.0444 1.7695 3.0087 1.7063 1.4776 2.8314 1.7353 2.3973 1.5809 1.3558 3.9997 2.7120 3.6208 3.0288 1.7567 1.9034 1.2570 1.7105 1.3660 1.3502 1.3390 1.3843 2.4493 1.9128 1.7393 1.4312 1.8111 2.1757 1.9498 1.3293 1.8552 9.5256 1.5376 1.7013 2.1368 2.5513 1.7086 2.5170 1.0502 1.0882 3.3282 7.1824 9.1197 6.6074 7.6006 6.8107 1.0323 1.0814 1.0683 1.1045 1.0959 1.1004 1.0899 1.0860 1.0901 1.0909 1.0950 1.0997 1.0953 1.0645 0.0009 0.0056 0.0101 0.0157 0.0252 0.0352 0.0678 0.0723 0.0343 0.0958 0.1939 0.1061 0.2181 0.2692 0.2663 0.4900 0.3073 0.5235 0.3868 0.6025 0.4838 0.1973 0.6235 0.6026 0.9549 0.9452 0.5616 1.3852 1.0267 1.0996 1.5403 1.1564 1.4616 1.4077 0.4625 1.6995 1.1745 0.7070 1.3106 0.7534 0.6724 1.4478 0.8969 1.3112 0.8848 0.7927 2.4007 1.6671 2.3000 1.9977 1.2703 1.3922 0.9248 1.3156 1.0754 1.0753 1.0899 1.1487 2.0946 1.6762 1.5488 1.3226 1.7228 2.1564 1.9763 1.3554 1.9874 10.8748 1.8296 2.0328 2.5630 3.1492 2.1194 3.1549 1.3277 1.3926 4.4676 10.4464 13.6318 10.1066 11.7690 10.5695 5.3628 5.6440 5.6367 6.0944 6.1360 6.3530 6.3067 6.2925 6.3628 6.4225 6.4565 6.5286 6.5034 7.7370 1.0323 0.1489 0.1755 7.7850 7.2385 1.0840 1.3044 1.9603 0.7118 1.2868 0.1754 1.1275 5.2287 4.9982 4.0171 1.4990 1.8319 1.0291 9.9247 5.9286 29.5954 106.9735 8.5942 4.6375 5.5684 36.3101 3.1395 13.5259 8.5849 3.8799 0.3011 0.5449 19.8674 27.8470 86.9889 6.0781 27.4769 13.6998 46.9256 35.9115 6.6417 8.1480 1.1696 21.6822 5.1620 0.6493 43.4509 40.4441 29.7253 6.9485 52.1596 38.7989 0.2720 37.9505 54.1395 27.6278 11.6445 288.8999 109.5507 1.6791 26.0755 24.7412 38.6050 179.7858 71.6259 13.2242 135.2078 20.2278 9.9489 4.4832 17.9191 103.5328 30.1296 47.1774 15.1110 64.3996 126.3469 17.3483 254.8208 32.2489 91.4616 22.5538 46.6588 14.2273 14.1461 39.0735 6.2833 24.1832 8.3668 4.1611 3.2987 4.2523 15.3317 21.3246 3.8216 91.5632 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 -0.05 -0.03 0.13 0.17 -0.02 -0.08 0.10 0.01 0.06 -0.12 0.00 0.00 0.04 -0.01 0.09 0.08 0.00 0.00 0.01 -0.01 0.08 0.10 0.00 0.02 0.02 0.01 -0.03 -0.06 -0.01 -0.05 0.08 0.02 0.08 -0.11 0.00 0.01 0.01 0.03 -0.08 -0.14 -0.01 -0.03 0.04 0.02 0.09 -0.15 0.00 0.04 -0.08 0.02 -0.05 -0.07 0.03 -0.09 -0.15 -0.04 -0.16 0.23 0.00 -0.06 0.08 -0.02 0.10 0.14 -0.02 0.14 0.03 -0.02 -0.10 0.17 0.03 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