Gaussian 09 GINC-KIMIK2072 CBGUSER 000292963 EM64L-G09RevD.01 24-Apr-2018 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 258.18140639999984 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38FFNNC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8;s1s5;s2s6;s11;s12;s9s13;s10s14;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25410.inp" -scrdir="/scratch/" chk=000292963.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 000292963 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 19 19 14 14 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 1 1 1 1 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 7 35 36 8 37 38 6 7 11 8 12 9 10 15 17 16 18 13 14 15 19 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.3331 1.3331 1.4129 1.0079 1.0111 1.4129 1.0079 1.0112 1.4732 1.4178 1.4024 1.4178 1.4024 1.4233 1.4233 1.3958 1.4954 1.3958 1.4954 1.4018 1.4018 1.4036 1.4917 1.4036 1.4917 1.0909 1.0909 1.1014 1.0984 1.0975 1.0975 1.1014 1.0984 1.1009 1.1 1.0971 1.0971 1.1009 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 35 8 8 37 6 6 7 5 5 8 3 3 5 4 4 6 7 7 15 8 8 16 1 1 5 2 2 6 11 11 15 12 12 16 9 9 13 10 10 14 9 9 9 23 23 24 10 10 10 26 26 27 13 13 13 29 29 30 14 14 14 32 32 33 3 3 3 4 4 4 5 5 5 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 35 36 36 37 38 38 7 11 11 8 12 12 5 9 9 6 10 10 15 17 17 16 18 18 5 13 13 6 14 14 15 19 19 16 20 20 13 21 21 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.6939 116.3262 112.7365 116.6817 116.3149 112.7237 121.2204 120.6765 118.0981 121.2208 120.676 118.0982 119.9879 120.2411 119.6628 119.9909 120.237 119.6637 119.623 120.6037 119.7657 119.6229 120.603 119.7664 117.8779 118.6666 123.4516 117.8783 118.6668 123.451 117.0878 121.7026 121.2089 117.0882 121.7024 121.2087 122.0387 119.1931 118.767 122.038 119.1932 118.7675 110.9773 112.251 111.8801 106.5192 108.1067 106.8258 111.8815 110.9741 112.2523 108.1032 106.8268 106.5222 111.1736 111.5162 112.5109 107.0708 107.0706 107.2054 112.5111 111.1731 111.5168 107.0708 107.2052 107.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 36 36 37 37 38 38 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 7 7 17 17 7 7 7 15 15 15 8 8 18 18 8 8 8 16 16 16 1 1 5 5 2 2 6 6 11 11 19 19 11 11 11 15 15 15 12 12 20 20 12 12 12 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 5 9 5 9 6 10 6 10 8 12 8 12 3 9 3 9 1 13 1 13 4 10 4 10 2 14 2 14 15 17 15 17 16 18 16 18 13 21 13 21 23 24 25 23 24 25 14 22 14 22 26 27 28 26 27 28 15 19 15 19 16 20 16 20 9 21 9 21 29 30 31 29 30 31 10 22 10 22 32 33 34 32 33 34 -151.9193 31.8745 -14.9109 168.883 -151.8526 31.9464 -14.8956 168.9033 95.5896 -85.2401 -85.241 93.9294 5.312 -178.4599 -173.8783 2.3499 -0.4128 178.8581 178.7821 -1.947 5.3177 -178.4594 -173.8734 2.3495 -0.4136 178.8576 178.7821 -1.9468 174.738 -4.257 -1.4805 179.5246 174.7336 -4.2606 -1.4799 179.5259 0.0831 -179.5001 179.0866 -0.4966 57.4453 176.5158 -63.3959 -121.5483 -2.4778 117.6106 0.0824 -179.4997 179.0851 -0.497 -63.3797 57.4558 176.5288 117.6275 -121.537 -2.464 179.847 -0.4362 0.5816 -179.7017 179.847 -0.4367 0.5812 -179.7024 0.3803 179.9653 -179.3379 0.2471 -60.849 58.5633 179.0652 118.8561 -121.7316 -1.2297 0.3809 179.9648 -179.3369 0.247 179.0545 -60.8597 58.5525 -1.2408 118.845 -121.7428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 11026 LenP2D= 35498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.93D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00502 0.00826 0.00849 0.00876 0.00876 0.01122 0.01493 0.01494 0.01495 0.01521 0.01550 0.01558 0.01590 0.01685 0.01691 0.01744 0.01871 0.01892 0.01974 0.02023 0.02048 0.02061 0.02065 0.02069 0.02093 0.02097 0.02285 0.07080 0.07082 0.07205 0.07215 0.07221 0.07226 0.07265 0.07266 0.15741 0.15903 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16021 0.16187 0.16278 0.19482 0.23452 0.23647 0.24979 0.24999 0.24999 0.24999 0.24999 0.24999 0.25000 0.25000 0.25000 0.25006 0.25066 0.25186 0.25741 0.32861 0.32990 0.33265 0.33523 0.33532 0.33567 0.33584 0.33658 0.33685 0.33795 0.33864 0.33893 0.33957 0.34009 0.34041 0.34395 0.34707 0.34729 0.35097 0.37926 0.40045 0.40852 0.40890 0.41008 0.43426 0.43500 0.43550 0.44249 0.44655 0.45210 0.45372 0.45778 0.45861 0.45977 0.46309 0.46322 0.46944 0.58542 0.58788 RFO step: Lambda=-1.15355217D-06. 1 2 3 0.00172002 0.00000156 0.00000000 0.00000733 0.00000724 0.00000724 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 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 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 2.67885 2.67888 2.63371 1.91693 1.92284 2.63370 1.91697 1.92284 2.82608 2.70727 2.66021 2.70733 2.66022 2.70625 2.70624 2.66710 2.86723 2.66709 2.86719 2.66177 2.66178 2.67939 2.86253 2.67937 2.86253 2.07335 2.07334 2.09663 2.08401 2.09592 2.09591 2.09663 2.08400 2.08947 2.08956 2.08520 2.08520 2.08952 2.08953 2.11287 2.08478 2.07734 2.11265 2.08479 2.07737 2.10888 2.12569 2.04860 2.10892 2.12566 2.04858 2.08176 2.10680 2.09459 2.08194 2.10667 2.09454 2.07395 2.09431 2.11489 2.07403 2.09416 2.11497 2.04789 2.05042 2.18488 2.04785 2.05042 2.18491 2.01279 2.12407 2.14630 2.01278 2.12409 2.14630 2.15154 2.06811 2.06353 2.15150 2.06813 2.06355 1.95279 1.93807 1.95505 1.86841 1.87296 1.87200 1.95498 1.95269 1.93815 1.87293 1.87215 1.86839 1.94539 1.95008 1.93168 1.86079 1.88600 1.88682 1.93169 1.94539 1.95009 1.88585 1.88694 1.86079 3.07420 -0.07666 0.07113 -3.07972 3.07111 -0.07905 0.06959 -3.08057 1.57207 -1.57741 -1.57707 1.55664 -0.00794 -3.14034 3.14087 0.00847 0.00407 -3.13788 3.13837 -0.00358 -0.00787 -3.14095 3.14127 0.00818 0.00485 -3.13749 3.13882 -0.00352 -3.13993 0.00980 -0.00767 -3.14113 -3.14030 0.00959 -0.00734 -3.14063 0.00171 -3.13569 3.13507 -0.00233 1.05347 3.13998 -1.05061 -2.07979 0.00672 2.09931 0.00158 -3.13581 3.13477 -0.00262 -1.05371 1.05022 3.13669 2.09638 -2.08288 0.00359 3.13912 -0.00982 -0.00212 3.13213 3.13884 -0.01027 -0.00199 3.13207 0.00308 3.14049 -3.13106 0.00635 -1.05158 1.02840 3.13210 2.08211 -2.12110 -0.01740 0.00300 3.14040 -3.13096 0.00644 3.12769 -1.05615 1.02384 -0.02200 2.07734 -2.12586 0.00010 0.00009 -0.00010 -0.00007 -0.00003 -0.00009 -0.00007 -0.00004 0.00024 -0.00010 0.00007 -0.00011 0.00008 0.00011 0.00012 0.00009 0.00007 0.00009 0.00008 0.00009 0.00009 -0.00001 0.00018 0.00000 0.00018 0.00004 0.00004 0.00001 -0.00001 0.00010 0.00010 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00008 0.00010 -0.00002 -0.00007 0.00010 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00005 -0.00005 -0.00002 0.00007 -0.00006 -0.00002 0.00008 -0.00010 0.00003 0.00008 -0.00011 0.00004 0.00007 0.00008 0.00002 -0.00010 0.00008 0.00002 -0.00010 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00006 0.00001 0.00007 -0.00001 0.00002 0.00001 -0.00002 -0.00006 -0.00001 0.00002 0.00007 -0.00002 -0.00003 -0.00006 0.00002 0.00005 0.00005 -0.00006 -0.00002 -0.00003 0.00005 0.00005 0.00002 -0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00012 0.00019 0.00011 0.00012 0.00018 0.00011 0.00030 0.00004 0.00002 0.00004 0.00002 -0.00019 -0.00018 0.00010 0.00009 0.00009 0.00009 -0.00001 -0.00001 0.00003 0.00017 0.00003 0.00017 0.00002 0.00002 0.00001 0.00004 0.00007 0.00007 0.00001 0.00004 0.00002 0.00004 0.00006 0.00006 0.00002 0.00004 0.00010 -0.00007 0.00022 0.00006 -0.00006 0.00022 0.00014 -0.00019 0.00005 0.00015 -0.00019 0.00005 0.00029 -0.00044 0.00014 0.00031 -0.00045 0.00014 -0.00018 -0.00012 0.00030 -0.00018 -0.00012 0.00030 0.00012 0.00002 -0.00014 0.00012 0.00002 -0.00014 0.00003 -0.00014 0.00011 0.00003 -0.00014 0.00011 0.00011 -0.00004 -0.00006 0.00010 -0.00004 -0.00006 -0.00001 -0.00011 -0.00006 0.00026 -0.00024 0.00019 -0.00007 -0.00001 -0.00011 -0.00025 0.00019 0.00026 -0.00002 0.00002 -0.00017 -0.00004 0.00010 0.00011 -0.00017 -0.00001 0.00002 0.00010 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-0.00013 -0.00014 -0.00028 -0.00016 0.00067 -0.00026 0.00022 -0.00014 -0.00014 -0.00029 -0.00025 0.00022 0.00065 -0.00014 -0.00020 -0.00034 0.00007 0.00034 0.00031 -0.00034 -0.00014 -0.00020 0.00034 0.00031 0.00007 -0.00250 0.00000 -0.00288 -0.00039 -0.00256 -0.00034 -0.00271 -0.00049 0.00007 0.00033 0.00037 0.00063 0.00166 -0.00082 0.00137 -0.00110 0.00045 0.00011 0.00074 0.00039 0.00146 -0.00074 0.00121 -0.00099 0.00044 0.00009 0.00070 0.00034 -0.00145 -0.00123 0.00107 0.00129 -0.00126 -0.00101 0.00097 0.00122 -0.00029 -0.00022 -0.00052 -0.00045 0.00170 0.00226 0.00225 0.00193 0.00250 0.00248 -0.00027 -0.00022 -0.00053 -0.00048 0.00230 0.00178 0.00232 0.00256 0.00204 0.00258 0.00000 -0.00015 0.00035 0.00019 -0.00003 -0.00016 0.00033 0.00019 -0.00040 -0.00047 -0.00024 -0.00031 0.00038 0.00025 0.00027 0.00022 0.00008 0.00010 -0.00036 -0.00041 -0.00022 -0.00027 0.00003 0.00014 0.00000 -0.00011 0.00000 -0.00015 2.67873 2.67876 2.63356 1.91677 1.92279 2.63358 1.91681 1.92278 2.82688 2.70688 2.66042 2.70690 2.66044 2.70658 2.70659 2.66732 2.86742 2.66730 2.86740 2.66206 2.66205 2.67933 2.86313 2.67933 2.86314 2.07349 2.07349 2.09670 2.08397 2.09621 2.09620 2.09670 2.08396 2.08952 2.08963 2.08531 2.08531 2.08957 2.08958 2.11271 2.08436 2.07797 2.11245 2.08437 2.07800 2.10912 2.12521 2.04883 2.10916 2.12518 2.04882 2.08146 2.10677 2.09493 2.08163 2.10665 2.09488 2.07348 2.09449 2.11518 2.07355 2.09435 2.11526 2.04827 2.05058 2.18434 2.04823 2.05058 2.18437 2.01311 2.12358 2.14647 2.01310 2.12359 2.14647 2.15165 2.06813 2.06339 2.15162 2.06814 2.06341 1.95265 1.93779 1.95489 1.86908 1.87269 1.87223 1.95484 1.95256 1.93786 1.87268 1.87236 1.86904 1.94525 1.94988 1.93134 1.86086 1.88634 1.88713 1.93136 1.94525 1.94989 1.88620 1.88725 1.86086 3.07170 -0.07666 0.06825 -3.08011 3.06856 -0.07939 0.06688 -3.08106 1.57214 -1.57708 -1.57670 1.55727 -0.00629 -3.14116 -3.14094 0.00737 0.00452 -3.13777 3.13911 -0.00319 -0.00642 3.14149 -3.14071 0.00719 0.00530 -3.13740 3.13952 -0.00318 -3.14138 0.00857 -0.00660 -3.13984 -3.14156 0.00858 -0.00637 -3.13941 0.00142 -3.13591 3.13456 -0.00278 1.05517 -3.14094 -1.04836 -2.07787 0.00921 2.10179 0.00130 -3.13604 3.13424 -0.00310 -1.05141 1.05200 3.13901 2.09894 -2.08084 0.00617 3.13912 -0.00997 -0.00177 3.13232 3.13882 -0.01043 -0.00167 3.13227 0.00268 3.14002 -3.13131 0.00604 -1.05119 1.02865 3.13237 2.08232 -2.12102 -0.01730 0.00263 3.13999 -3.13119 0.00616 3.12773 -1.05601 1.02384 -0.02212 2.07733 -2.12601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000054 0.007877 0.001720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.701797e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 7 35 36 8 37 38 6 7 11 8 12 9 10 15 17 16 18 13 14 15 19 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4176 1.4176 1.3937 1.0144 1.0175 1.3937 1.0144 1.0175 1.4955 1.4326 1.4077 1.4327 1.4077 1.4321 1.4321 1.4114 1.5173 1.4114 1.5173 1.4086 1.4086 1.4179 1.5148 1.4179 1.5148 1.0972 1.0972 1.1095 1.1028 1.1091 1.1091 1.1095 1.1028 1.1057 1.1057 1.1034 1.1034 1.1057 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 35 8 8 37 6 6 7 5 5 8 3 3 5 4 4 6 7 7 15 8 8 16 1 1 5 2 2 6 11 11 15 12 12 16 9 9 13 10 10 14 9 9 9 23 23 24 10 10 10 26 26 27 13 13 13 29 29 30 14 14 14 32 32 33 3 3 3 4 4 4 5 5 5 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 35 36 36 37 38 38 7 11 11 8 12 12 5 9 9 6 10 10 15 17 17 16 18 18 5 13 13 6 14 14 15 19 19 16 20 20 13 21 21 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 121.0584 119.4493 119.0231 121.0457 119.4498 119.0246 120.83 121.7928 117.3759 120.8324 121.7911 117.3751 119.2758 120.7108 120.0112 119.2866 120.7035 120.0081 118.8286 119.9954 121.1744 118.8331 119.9863 121.1788 117.3354 117.4803 125.1843 117.333 117.4807 125.1863 115.3242 121.7003 122.9741 115.3236 121.7012 122.9737 123.274 118.4942 118.2314 123.2721 118.495 118.2325 111.8864 111.0432 112.0162 107.0523 107.3125 107.2578 112.0122 111.8811 111.0478 107.311 107.2661 107.0507 111.4627 111.7314 110.677 106.6153 108.0598 108.1069 110.6779 111.4628 111.7317 108.0515 108.1136 106.6155 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 35 35 36 36 37 37 38 38 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 7 7 17 17 7 7 7 15 15 15 8 8 18 18 8 8 8 16 16 16 1 1 5 5 2 2 6 6 11 11 19 19 11 11 11 15 15 15 12 12 20 20 12 12 12 16 16 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 5 9 5 9 6 10 6 10 8 12 8 12 3 9 3 9 1 13 1 13 4 10 4 10 2 14 2 14 15 17 15 17 16 18 16 18 13 21 13 21 23 24 25 23 24 25 14 22 14 22 26 27 28 26 27 28 15 19 15 19 16 20 16 20 9 21 9 21 29 30 31 29 30 31 10 22 10 22 32 33 34 32 33 176.1386 -4.3921 4.0757 -176.455 175.9619 -4.5292 3.9872 -176.5038 90.0729 -90.3787 -90.3592 89.1891 -0.4552 -179.9283 -180.0416 0.4854 0.2331 -179.7872 179.8153 -0.2051 -0.451 180.0366 -180.0187 0.4689 0.2781 -179.765 179.8414 -0.2018 -179.9048 0.5613 -0.4394 -179.9733 -179.926 0.5496 -0.4206 -179.945 0.0982 -179.6615 179.6264 -0.1333 60.3593 -180.0924 -60.1954 -119.1634 0.3849 120.2818 0.0903 -179.6689 179.6089 -0.1504 -60.3732 60.173 179.7189 120.1137 -119.3401 0.2058 179.8582 -0.5625 -0.1214 179.4579 179.8425 -0.5886 -0.1143 179.4547 0.1766 179.9369 -179.3968 0.3636 -60.2508 58.9231 179.456 119.2959 -121.5301 -0.9972 0.1718 179.9316 -179.391 0.3688 179.2037 -60.513 58.6615 -1.2607 119.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.18140639999984 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2.886529 7.408788 2.188091 5.870291 4.836361 7.103042 4.531509 7.754501 3.289302 8.520801 1.109489 7.939628 5.807925 8.763339 3.510225 8.967766 9.385987 8.321214 1.787007 0.000000 6.476689 6.211727 6.505368 3.991831 5.995157 4.653081 6.791699 3.473199 8.126973 2.172583 6.792905 4.818751 8.122389 4.067424 8.674074 2.650007 9.136847 1.102808 9.098721 5.074527 9.736363 2.373713 9.390200 10.107653 8.935854 1.781116 1.778956 0.000000 2.861411 5.411231 6.265263 6.230468 4.230585 5.284788 4.898158 6.188803 4.528117 7.356433 2.888643 5.805196 2.177800 7.022361 3.303532 7.682702 5.797280 8.469827 1.105700 7.833673 3.541120 8.682558 6.327048 5.780978 6.590770 8.932282 8.263794 9.324773 0.000000 2.839734 6.150555 6.280125 5.492276 4.233397 5.284108 4.912218 5.823839 4.545799 7.055236 2.884304 6.157872 2.181189 7.334763 3.318970 7.686793 5.821680 7.922162 1.105750 8.400189 3.560839 8.686742 6.598159 5.806178 6.372344 8.287801 7.554121 8.866469 1.773263 0.000000 3.945807 6.453386 6.279336 6.510886 4.665326 5.987087 4.906380 6.779886 4.090822 8.105290 3.459761 6.768711 2.166226 8.086718 2.680774 8.641557 5.082389 9.113239 1.103439 9.047199 2.421598 9.697101 5.796005 4.793098 5.809019 9.383953 8.898066 10.077373 1.787909 1.788483 0.000000 6.454498 3.945803 6.509508 6.279390 5.987089 4.665369 6.779299 4.906470 8.105033 4.090867 6.769376 3.459767 8.087421 2.166243 8.641814 2.680825 9.112857 5.082541 9.048407 1.103442 9.697433 2.421692 8.899414 10.077981 9.381024 5.806897 5.798427 4.793411 8.798696 9.277593 10.028838 0.000000 5.411442 2.865105 6.233297 6.265306 5.286694 4.231849 6.191497 4.898241 7.359670 4.526945 5.806821 2.890374 7.024513 2.177824 7.685610 3.302000 8.473827 5.795384 7.835499 1.105725 8.685698 3.538568 8.269628 9.329984 8.933953 6.588545 6.326093 5.778056 7.433186 8.151792 8.799259 1.787837 0.000000 6.147387 2.836199 5.491889 6.280203 5.282201 4.232213 5.822445 4.912212 7.053739 4.546875 6.155306 2.882653 7.332106 2.181181 7.684635 3.320442 7.921488 5.823546 8.397174 1.105729 8.684565 3.563328 7.555306 8.866770 8.285218 6.373213 6.600261 5.809328 8.147150 8.824268 9.273040 1.788543 1.773269 0.000000 5.760936 4.568305 1.014395 4.632674 3.366823 3.893244 2.104789 4.507154 2.674246 5.496442 4.526080 4.481037 4.880296 5.483792 4.072067 5.888000 2.546662 6.505888 6.380716 6.464012 4.784523 6.823252 2.354966 3.640218 2.387987 6.210105 7.099567 7.308352 6.902425 6.936706 6.730723 7.270576 7.039606 6.140033 0.000000 4.945435 3.442115 1.017523 3.517178 2.620961 2.487116 2.090978 3.020345 3.372115 3.834897 4.014705 2.977396 4.851516 3.822562 4.535841 4.142551 3.920831 4.946707 6.341699 4.912072 5.492963 5.072959 3.854723 5.007873 3.874146 4.793110 5.624278 5.681083 6.732281 6.759238 6.954307 5.651050 5.573567 4.735433 1.750968 0.000000 4.567212 5.760874 4.634028 1.014415 3.893466 3.366823 4.508160 2.104678 5.496967 2.673976 4.480296 4.525961 5.482993 4.880085 5.887764 4.071791 6.506704 2.546106 6.462589 6.380479 6.822911 4.784180 7.102822 7.307240 6.210649 2.391248 2.350355 3.639565 7.035215 6.138826 7.271377 6.730538 6.901306 6.937304 5.416205 4.318711 0.000000 3.443380 4.945672 3.516374 1.017522 2.487484 2.621155 3.020195 2.090982 3.834431 3.372064 2.977931 4.014888 3.822787 4.851650 4.142302 4.535885 4.945827 3.920488 4.912374 6.341852 5.072592 5.492964 5.625238 5.678646 4.791775 3.875931 3.851841 5.007533 5.571713 4.736008 5.653137 6.954489 6.733086 6.758742 4.316393 3.536017 1.750998 0.000000 0.5090760 0.2260955 0.2252591 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= 229 229 229 230 230 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12246 NPrTT= 62602 LenC2= 10996 LenP2D= 35312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.96D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -928.170904670959 -928.274816834771 -0.103912163811 -928.493609898020 -0.218793063249 -928.516418871456 -0.022808973436 -928.553378062942 -0.036959191486 -928.555122141994 -0.001744079053 -928.555186256980 -0.000064114985 -928.555226249033 -0.000039992053 -928.555228620012 -0.000002370979 -928.555009729932 0.000218890080 -928.555010197332 -0.000000467400 -928.555010143603 0.000000053729 -928.555010270592 -0.000000126990 -928.555010275542 -0.000000004950 -928.555010276098 -0.000000000556 -928.555010276162 -0.000000000063 -928.555010276208 -0.000000000047 -928.555010276 17 9.249731314608e+02 -5.355595826241e+03 1.909663271346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27347758e-04 -3.21967326e-02 1.79262996e+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 9 9 7 7 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 1 1 1 1 0.030462075 -0.037759440 -0.037245688 -0.030460555 0.039112218 -0.035831150 -0.004448666 -0.011117174 -0.001040270 0.004431174 0.011152863 -0.000625825 -0.005127362 0.000740114 0.000330353 0.005144443 -0.000727751 0.000298344 0.000476472 0.007289374 0.001772776 -0.000503894 -0.007417487 0.001579444 -0.000148686 0.003628180 0.003028885 0.000167705 -0.003767835 0.002946262 -0.028223702 0.030743567 0.032357464 0.028220860 -0.031939086 0.031182576 -0.004310253 -0.000214720 -0.000327081 0.004317014 0.000235117 -0.000340815 0.001240638 -0.002659869 -0.000896225 -0.001265227 0.002717462 -0.000805985 -0.003742420 0.008233043 0.001368023 0.003733472 -0.008293554 0.001047523 -0.001933846 -0.008104176 -0.009071359 0.001933618 0.008437969 -0.008764639 -0.003408094 -0.000002425 0.000135381 0.003415564 0.000010411 0.000132593 0.001777520 0.004622023 0.001475460 -0.002556876 -0.002283065 -0.000999174 0.001339410 0.000814799 0.008148582 -0.001328069 -0.001101054 0.008117400 -0.001771652 -0.004673683 0.001324360 0.002554040 0.002324393 -0.000928016 0.001116196 -0.001150147 -0.004015529 0.001406197 -0.004339911 -0.000962930 -0.003568871 0.002124315 0.002302959 0.003567886 -0.002211769 0.002225086 -0.001108120 0.001285601 -0.003971278 -0.001416620 0.004368674 -0.000812674 -0.008364002 0.007445553 0.007630244 0.011270191 -0.000418856 -0.004051568 0.008355495 -0.007696234 0.007324723 -0.011243055 0.000592561 -0.004038232 0.039112218 0.011512390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.574710277281 -928.574775077511 -0.000064800230 -928.574768886921 0.000006190589 -928.574778058262 -0.000009171340 -928.574574903554 0.000203154708 -928.574575276995 -0.000000373441 -928.574575174404 0.000000102591 -928.574575456070 -0.000000281666 -928.574575462264 -0.000000006194 -928.574575462914 -0.000000000650 -928.574575463037 -0.000000000123 -928.574575463032 0.000000000005 -928.574575463 12 9.239356376208e+02 -5.318144058434e+03 1.891753437972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.255091 -24.255089 -14.003017 -14.003011 -9.970016 -9.970007 -9.948229 -9.948220 -9.911178 -9.911030 -9.905535 -9.905526 -9.903808 -9.903797 -9.899307 -9.899302 -9.896614 -9.896612 -9.884848 -9.884846 -1.082498 -1.081579 -0.846369 -0.836671 -0.769945 -0.765126 -0.716893 -0.698188 -0.696128 -0.667793 -0.623385 -0.616928 -0.607611 -0.607155 -0.571614 -0.524739 -0.523011 -0.522854 -0.480143 -0.480082 -0.476279 -0.472193 -0.422493 -0.414513 -0.409553 -0.407722 -0.406291 -0.385248 -0.384615 -0.381709 -0.372673 -0.370954 -0.370556 -0.354017 -0.353796 -0.347221 -0.346440 -0.339102 -0.338653 -0.328373 -0.317127 -0.315176 -0.312854 -0.307412 -0.307080 -0.297253 -0.286845 -0.256730 -0.253883 -0.207427 -0.207214 -0.166386 -0.165378 -0.028485 -0.028307 -0.010601 -0.009275 0.052081 0.054211 0.061367 0.067235 0.094256 0.097304 0.104802 0.106061 0.108887 0.111886 0.117854 0.126102 0.133555 0.143363 0.149325 0.151793 0.158215 0.159033 0.165494 0.169699 0.171172 0.171395 0.191509 0.197009 0.197695 0.201673 0.202246 0.214391 0.232508 0.237170 0.240237 0.240855 0.250835 0.256088 0.261489 0.262899 0.267315 0.268877 0.275460 0.282462 0.294107 0.306905 0.313750 0.321219 0.331520 0.334137 0.338249 0.342177 0.351333 0.354358 0.356750 0.361115 0.374086 0.391944 0.399704 0.400885 0.401668 0.412222 0.417699 0.432772 0.440030 0.440312 0.442514 0.445910 0.456505 0.465749 0.471505 0.473784 0.477906 0.480913 0.483235 0.502498 0.524959 0.530772 0.551530 0.577716 0.578102 0.582143 0.587757 0.604450 0.608511 0.627918 0.636479 0.640997 0.650857 0.652635 0.704289 0.738507 0.743737 0.750922 0.770309 0.790643 0.813007 0.849321 0.857139 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13098 0.86133 1.02527 0.91562 1.34116 1.29329 1.28289 0.45084 0.44663 0.44002 1.13098 0.86133 1.02527 0.91562 1.34118 1.28543 1.29071 0.45086 0.44212 0.44452 1.15902 0.83138 0.80973 0.76947 0.98378 1.08354 1.09041 0.20402 0.36416 0.37894 1.15902 0.83138 0.80974 0.76950 0.98377 1.07358 1.10036 0.20394 0.34954 0.39352 1.17419 0.81387 0.73107 0.47249 0.88871 0.87909 0.88241 -0.08574 0.17023 0.14680 1.17419 0.81387 0.73107 0.47254 0.88871 0.88055 0.88092 -0.08571 0.15901 0.15797 1.17440 0.81383 0.75948 0.39671 0.91944 0.81871 0.82414 -0.09757 0.09079 0.08257 1.17440 0.81383 0.75948 0.39669 0.91944 0.82093 0.82192 -0.09742 0.08332 0.09000 1.17429 0.81397 0.74459 0.39022 0.88533 0.85876 0.86392 -0.22846 0.08455 0.06535 1.17429 0.81397 0.74460 0.39019 0.88534 0.86172 0.86096 -0.22844 0.07323 0.07671 1.17451 0.81366 0.77197 0.39632 0.89239 0.80446 0.79139 0.00163 0.14121 0.12303 1.17451 0.81366 0.77197 0.39634 0.89242 0.80042 0.79539 0.00160 0.13661 0.12765 1.17430 0.81402 0.74548 0.39699 0.88888 0.86058 0.86408 -0.19396 0.08023 0.07170 1.17430 0.81402 0.74548 0.39699 0.88888 0.86402 0.86063 -0.19393 0.06828 0.08360 1.17439 0.81394 0.74968 0.57092 0.93011 0.83782 0.84451 0.23582 0.22798 0.22368 1.17439 0.81394 0.74968 0.57091 0.93012 0.84297 0.83936 0.23583 0.22539 0.22625 1.17419 0.81431 0.71986 0.74433 0.91722 0.90711 0.90625 0.26148 0.21153 0.20834 1.17419 0.81431 0.71987 0.74433 0.91725 0.90612 0.90723 0.26153 0.21060 0.20920 1.17419 0.81432 0.72248 0.72611 0.91329 0.90956 0.90820 0.22206 0.20673 0.20610 1.17419 0.81432 0.72247 0.72612 0.91327 0.90800 0.90977 0.22202 0.20447 0.20841 0.51708 0.24804 0.51708 0.24802 0.50799 0.26518 0.51135 0.25057 0.50824 0.26766 0.50822 0.26743 0.50802 0.26542 0.51135 0.25056 0.50755 0.25129 0.50819 0.25790 0.51164 0.27346 0.51163 0.27347 0.50754 0.25133 0.50819 0.25784 0.49718 0.18665 0.49021 0.17983 0.49717 0.18669 0.49022 0.17985 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 F F N N 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 H H H H -0.188023 -0.188025 -0.674447 -0.674354 -0.073111 -0.073100 0.217496 0.217414 0.347474 0.347437 0.089419 0.089421 0.297715 0.297737 -0.608852 -0.608838 -0.864624 -0.864612 -0.803031 -0.803046 0.234885 0.234897 0.226830 0.238081 0.224095 0.224348 0.226557 0.238090 0.241161 0.233911 0.214907 0.214896 0.241130 0.233967 0.316170 0.329956 0.316140 0.329927 0.00000 -5.92730224e-05 -3.26735380e-02 1.72383760e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.0830 4.3816 4.3823 -100.7021 -111.6146 -113.8679 -2.1688 -0.0472 0.0443 8.0261 -2.8864 -5.1397 -2.1688 -0.0472 0.0443 -0.0011 -1.5615 -4.1178 0.9121 0.0698 -5.1451 -0.9229 1.0570 26.5531 -24.7042 -4550.0672 -1304.4208 -1350.1860 -8.7471 -0.1368 -20.3021 -1.5868 -1.1634 2.4998 -1030.6026 -1032.7156 -407.4281 0.0424 0.4086 -20.4470 0 -928.5745755 6.878E-9 1.088E-4 5.9671782,-2.145968,-3.8212102,-1.6124625,-0.0350635,0.0329391 C01 [X(C16H18F2N2)] -0.0000593 -0.0326735 1.7238376 @ 0.000033461 -0.000075830 -0.000057603 -0.000031752 0.000074495 -0.000054237 -0.000002369 0.000130633 0.000007431 -0.000006504 -0.000122009 0.000017867 -0.000321809 0.000299267 0.000115119 0.000325325 -0.000310703 0.000121075 0.000180040 -0.000259216 0.000093690 -0.000187447 0.000249739 0.000071648 -0.000121237 0.000116961 0.000063484 0.000130949 -0.000110628 0.000064795 0.000130365 -0.000054622 -0.000125063 -0.000126264 0.000065460 -0.000127431 -0.000093116 0.000182258 0.000221756 0.000084921 -0.000189192 0.000211771 0.000096239 -0.000054742 -0.000098456 -0.000095819 0.000049794 -0.000094144 -0.000138508 0.000117903 -0.000055558 0.000138375 -0.000114151 -0.000056440 -0.000070219 -0.000168717 -0.000190857 0.000070917 0.000174914 -0.000185624 -0.000043870 -0.000005161 -0.000005577 0.000043568 0.000006100 -0.000004407 0.000053226 0.000006545 0.000006805 0.000022542 -0.000068957 0.000000155 0.000048018 0.000008636 0.000093656 -0.000046391 -0.000009933 0.000096073 -0.000051184 -0.000006764 0.000007947 -0.000022539 0.000070049 0.000004414 0.000033596 0.000009707 -0.000003389 0.000032462 -0.000008899 0.000017229 -0.000026915 0.000037210 0.000042186 0.000026883 -0.000039674 0.000039946 -0.000032390 -0.000014098 -0.000006041 -0.000034248 0.000005233 0.000012937 -0.000019984 -0.000052061 -0.000070344 -0.000033895 -0.000070769 -0.000054935 0.000020507 0.000057036 -0.000069614 0.000035067 0.000074185 -0.000050264 258.18140639999984 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38FFNNC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8;s1s5;s2s6;s11;s12;s9s13;s10s14;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000292963 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18F2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.18140639999984 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38FFNNC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8;s1s5;s2s6;s11;s12;s9s13;s10s14;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25997.inp" -scrdir="/scratch/" chk=000292963-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 000292963 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 19 19 14 14 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 1 1 1 1 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000110 0.014935 0.003662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.581097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.8804056944 236 552 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.18140639999984 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38FFNNC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8;s1s5;s2s6;s11;s12;s9s13;s10s14;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722791 0.000000 4.851755 3.776844 0.000000 3.777193 4.851898 3.780880 0.000000 2.413286 2.846529 2.438768 2.881738 0.000000 2.846605 2.413273 2.881426 2.438927 1.495498 0.000000 3.713865 3.520817 1.393697 3.549033 1.432627 2.546556 0.000000 3.521003 3.713885 3.548719 1.393696 2.546612 1.432656 3.437404 0.000000 4.213834 4.563978 2.455990 4.592267 2.481054 3.856304 1.432086 4.722380 0.000000 4.563735 4.213789 4.592299 2.455895 3.856313 2.481034 4.722534 1.432078 6.073584 0.000000 1.417584 3.500942 3.702121 3.552909 1.407723 2.537024 2.426686 3.434069 2.796258 4.722747 0.000000 3.500679 1.417602 3.552880 3.702222 2.537005 1.407726 3.434139 2.426703 4.723002 2.796197 3.419929 0.000000 2.415849 4.554748 4.274304 4.608166 2.500153 3.861495 2.880645 4.726963 2.489608 6.073091 1.408550 4.716256 0.000000 4.554344 2.415871 4.608306 4.274350 3.861500 2.500183 4.727131 2.880690 6.073391 2.489574 4.716166 1.408555 6.061500 0.000000 3.684054 4.961550 3.728938 5.002817 2.829211 4.324625 2.447865 5.207809 1.411370 6.603693 2.388072 5.204075 1.417872 6.596303 0.000000 4.961157 3.684062 5.003006 3.728910 4.324656 2.829243 5.208034 2.447912 6.603897 1.411364 5.203883 2.388062 6.596137 1.417864 7.153588 0.000000 5.731095 5.658737 2.904720 5.681894 3.870099 5.100765 2.554514 5.881717 1.517271 7.169788 4.313516 5.884339 3.875164 7.169665 2.551681 7.692540 0.000000 5.658237 5.731030 5.682047 2.904343 5.100682 3.870001 5.881877 2.554374 7.169661 1.517252 5.883827 4.313434 7.169047 3.875158 7.692079 2.551715 8.193822 0.000000 2.858867 5.619275 5.788779 5.688487 3.878721 5.084616 4.395207 5.864381 3.886672 7.140563 2.553614 5.846123 1.514783 7.118858 2.577366 7.648130 5.126750 8.164938 0.000000 5.618702 2.858908 5.688778 5.788829 5.084608 3.878751 5.864593 4.395255 7.141008 3.886646 5.846028 2.553632 7.118910 1.514787 7.648426 2.577357 8.165833 5.126780 8.095273 0.000000 4.572542 5.943040 4.612498 5.985915 3.926369 5.421789 3.437397 6.279874 2.161767 7.685449 3.386038 6.276328 2.164689 7.674993 1.097167 8.250713 2.740621 8.737406 2.778009 8.686567 0.000000 5.942554 4.572566 5.986201 4.612421 5.421819 3.926401 6.280143 3.437431 7.685693 2.161770 6.276092 3.386038 7.674784 2.164694 8.250711 1.097166 8.737951 2.740711 8.686186 2.778016 9.347826 0.000000 6.228610 5.480081 2.910648 6.241317 4.239864 5.324021 2.888034 6.228810 2.188176 7.411382 4.836704 5.872490 4.530906 7.105677 3.288318 7.757344 1.109491 8.523533 5.806826 7.942383 3.508401 8.766405 0.000000 6.211644 6.478507 3.992172 6.503745 4.653073 5.995155 3.473261 6.790791 2.172545 8.126432 4.818702 6.793959 4.067296 8.123472 2.649863 8.674424 1.102812 9.135679 5.074355 9.100560 2.373501 9.736792 1.778980 0.000000 6.235245 6.217837 2.902837 5.499400 4.241341 5.324514 2.888759 5.865412 2.189501 7.113384 4.842901 6.226092 4.540292 7.420241 3.295848 7.765196 1.109111 7.978792 5.822293 8.509616 3.518498 8.774944 1.787030 1.781029 0.000000 6.219254 6.235198 5.500279 2.904755 5.325866 4.242073 5.866882 2.889710 7.114814 2.189430 6.227427 4.842874 7.421663 4.539561 7.766633 3.294870 7.980137 1.109105 8.510960 5.821188 8.776388 3.516884 8.325134 8.935973 7.622079 0.000000 5.478587 6.228300 6.239281 2.907604 5.322186 4.238656 6.226779 2.886528 7.408788 2.188091 5.870292 4.836361 7.103041 4.531509 7.754501 3.289301 8.520802 1.109489 7.939627 5.807925 8.763339 3.510224 8.967766 9.385987 8.321214 1.787007 0.000000 6.476688 6.211727 6.505369 3.991831 5.995157 4.653081 6.791699 3.473199 8.126974 2.172583 6.792905 4.818751 8.122389 4.067425 8.674075 2.650007 9.136848 1.102808 9.098721 5.074527 9.736363 2.373713 9.390200 10.107653 8.935854 1.781115 1.778956 0.000000 2.861412 5.411231 6.265263 6.230468 4.230585 5.284788 4.898158 6.188802 4.528117 7.356432 2.888642 5.805195 2.177800 7.022360 3.303532 7.682701 5.797280 8.469827 1.105700 7.833673 3.541120 8.682557 6.327048 5.780978 6.590770 8.932282 8.263793 9.324773 0.000000 2.839735 6.150555 6.280127 5.492276 4.233398 5.284109 4.912219 5.823839 4.545800 7.055237 2.884305 6.157873 2.181189 7.334764 3.318971 7.686794 5.821681 7.922163 1.105750 8.400189 3.560839 8.686743 6.598160 5.806179 6.372345 8.287802 7.554121 8.866470 1.773262 0.000000 3.945807 6.453386 6.279336 6.510885 4.665326 5.987087 4.906380 6.779886 4.090822 8.105290 3.459761 6.768710 2.166226 8.086718 2.680774 8.641557 5.082389 9.113239 1.103439 9.047199 2.421597 9.697100 5.796006 4.793098 5.809019 9.383953 8.898065 10.077372 1.787909 1.788482 0.000000 6.454497 3.945803 6.509508 6.279391 5.987089 4.665369 6.779299 4.906470 8.105033 4.090867 6.769376 3.459768 8.087421 2.166244 8.641814 2.680826 9.112858 5.082541 9.048407 1.103442 9.697433 2.421693 8.899414 10.077982 9.381024 5.806897 5.798427 4.793412 8.798695 9.277594 10.028838 0.000000 5.411441 2.865105 6.233297 6.265306 5.286694 4.231848 6.191497 4.898241 7.359670 4.526944 5.806821 2.890374 7.024513 2.177824 7.685609 3.302001 8.473827 5.795384 7.835499 1.105725 8.685698 3.538568 8.269628 9.329984 8.933953 6.588545 6.326092 5.778056 7.433186 8.151792 8.799259 1.787837 0.000000 6.147386 2.836199 5.491888 6.280203 5.282201 4.232212 5.822444 4.912212 7.053739 4.546874 6.155306 2.882653 7.332106 2.181181 7.684635 3.320443 7.921488 5.823546 8.397174 1.105729 8.684565 3.563328 7.555305 8.866770 8.285217 6.373213 6.600261 5.809328 8.147150 8.824269 9.273040 1.788543 1.773269 0.000000 5.760936 4.568306 1.014395 4.632674 3.366823 3.893244 2.104789 4.507155 2.674246 5.496442 4.526080 4.481038 4.880297 5.483792 4.072067 5.888000 2.546662 6.505888 6.380717 6.464013 4.784524 6.823253 2.354965 3.640218 2.387986 6.210106 7.099568 7.308353 6.902425 6.936708 6.730723 7.270577 7.039606 6.140033 0.000000 4.945435 3.442115 1.017524 3.517178 2.620961 2.487115 2.090978 3.020345 3.372116 3.834897 4.014705 2.977395 4.851517 3.822561 4.535841 4.142551 3.920832 4.946707 6.341699 4.912072 5.492963 5.072959 3.854723 5.007873 3.874147 4.793110 5.624278 5.681083 6.732281 6.759239 6.954307 5.651049 5.573566 4.735431 1.750969 0.000000 4.567212 5.760874 4.634029 1.014416 3.893466 3.366824 4.508159 2.104678 5.496967 2.673977 4.480297 4.525961 5.482993 4.880085 5.887764 4.071792 6.506704 2.546107 6.462588 6.380479 6.822911 4.784181 7.102822 7.307240 6.210649 2.391248 2.350355 3.639565 7.035215 6.138827 7.271377 6.730539 6.901307 6.937304 5.416205 4.318712 0.000000 3.443380 4.945673 3.516375 1.017522 2.487484 2.621156 3.020195 2.090982 3.834432 3.372065 2.977932 4.014887 3.822787 4.851650 4.142302 4.535886 4.945827 3.920488 4.912374 6.341852 5.072592 5.492964 5.625238 5.678646 4.791775 3.875931 3.851841 5.007533 5.571713 4.736009 5.653136 6.954490 6.733086 6.758742 4.316394 3.536017 1.750998 0.000000 C16H18F2N2 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 0 258.18140639999984 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,9,10,5,6,11,12,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38FFNNC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8;s1s5;s2s6;s11;s12;s9s13;s10s14;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5090760 0.2260955 0.2252591 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= 12246 NPrTT= 62602 LenC2= 10996 LenP2D= 35312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.96D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -928.219517185842 -928.314753484143 -0.095236298301 -928.515221757965 -0.200468273822 -928.530008633895 -0.014786875930 -928.572816629444 -0.042807995549 -928.574654020931 -0.001837391487 -928.574718341639 -0.000064320708 -928.574772769013 -0.000054427374 -928.574776076401 -0.000003307388 -928.574577421128 0.000198655274 -928.574577860798 -0.000000439670 -928.574577836190 0.000000024608 -928.574577971041 -0.000000134852 -928.574577974590 -0.000000003549 -928.574577975464 -0.000000000874 -928.574577975575 -0.000000000111 -928.574577975581 -0.000000000005 -928.574577976 17 9.239356132533e+02 -5.318144013672e+03 1.891753416748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729693. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.21D+02 9.10D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 9.85D+01 1.44D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.61D-01 6.91D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.77D-04 1.22D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 68 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.35D-08 1.21D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 7 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.89D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.21D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.628 -0.013 169.163 -4.397 -0.002 168.247 414.857 -0.040 323.021 -15.413 -0.004 319.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4331.300S 2018-04-24T12:07:02.000+02:00 -24.25509 -24.25509 -14.00302 -14.00301 -9.97002 -9.97001 -9.94823 -9.94822 -9.91118 -9.91103 -9.90554 -9.90553 -9.90381 -9.90380 -9.89931 -9.89930 -9.89661 -9.89661 -9.88485 -9.88485 -1.08250 -1.08158 -0.84637 -0.83667 -0.76995 -0.76513 -0.71689 -0.69819 -0.69613 -0.66779 -0.62338 -0.61693 -0.60761 -0.60716 -0.57161 -0.52474 -0.52301 -0.52285 -0.48014 -0.48008 -0.47628 -0.47219 -0.42249 -0.41451 -0.40955 -0.40772 -0.40629 -0.38525 -0.38462 -0.38171 -0.37267 -0.37095 -0.37056 -0.35402 -0.35380 -0.34722 -0.34644 -0.33910 -0.33865 -0.32837 -0.31713 -0.31518 -0.31285 -0.30741 -0.30708 -0.29725 -0.28685 -0.25673 -0.25388 -0.20743 -0.20721 -0.16639 -0.16538 -0.02848 -0.02831 -0.01060 -0.00928 0.05208 0.05421 0.06137 0.06723 0.09425 0.09730 0.10480 0.10606 0.10889 0.11189 0.11785 0.12610 0.13355 0.14336 0.14932 0.15179 0.15822 0.15903 0.16549 0.16970 0.17117 0.17139 0.19151 0.19701 0.19769 0.20167 0.20225 0.21439 0.23251 0.23717 0.24024 0.24085 0.25083 0.25609 0.26149 0.26290 0.26731 0.26888 0.27546 0.28246 0.29410 0.30690 0.31375 0.32122 0.33152 0.33414 0.33825 0.34218 0.35133 0.35436 0.35675 0.36111 0.37408 0.39195 0.39970 0.40089 0.40167 0.41222 0.41770 0.43277 0.44003 0.44031 0.44251 0.44591 0.45651 0.46575 0.47150 0.47379 0.47791 0.48091 0.48323 0.50250 0.52496 0.53077 0.55153 0.57772 0.57810 0.58214 0.58775 0.60445 0.60851 0.62792 0.63648 0.64100 0.65086 0.65264 0.70429 0.73851 0.74374 0.75092 0.77031 0.79064 0.81301 0.84932 0.85714 0.87037 0.88722 0.91144 0.92210 0.92736 0.95386 0.96258 0.98471 1.00068 1.00390 1.00962 1.01206 1.02471 1.02662 1.05131 1.05384 1.06008 1.06908 1.07284 1.08190 1.08345 1.08410 1.11161 1.12198 1.14225 1.15753 1.16692 1.17170 1.19212 1.22030 1.24787 1.26027 1.26371 1.29928 1.29998 1.31664 1.32814 1.36580 1.40303 1.40789 1.46371 1.48622 1.94158 2.00696 22.28329 22.45907 22.56673 22.56690 22.60597 22.62798 22.62936 22.64148 22.64589 22.66230 22.69693 22.70019 22.72543 22.74282 22.82185 22.82819 31.50464 31.52269 53.00472 53.03216 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 F F N N 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 H H H H -0.188023 -0.188028 -0.674454 -0.674359 -0.073113 -0.073106 0.217487 0.217452 0.347449 0.347416 0.089445 0.089426 0.297697 0.297718 -0.608830 -0.608830 -0.864612 -0.864610 -0.803044 -0.803045 0.234885 0.234896 0.226827 0.238081 0.224096 0.224347 0.226558 0.238091 0.241166 0.233916 0.214910 0.214896 0.241130 0.233969 0.316172 0.329954 0.316143 0.329930 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 F F N N C C C C C C C C C C C C C C C C -0.188023 -0.188028 -0.028328 -0.028287 -0.073113 -0.073106 0.217487 0.217452 0.347449 0.347416 0.089445 0.089426 0.297697 0.297718 -0.373944 -0.373934 -0.175609 -0.175614 -0.113052 -0.113051 0.00000 -1.36165923e-04 1.72414085e+00 -2.79238211e-04 2.42627725e+02 -1.28203234e-02 1.69163280e+02 -4.39693544e+00 -1.63520608e-03 1.68246715e+02 -10.5194 -0.0008 -0.0005 0.0005 3.7975 4.7528 8.4514 51.5197 52.0841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.4509 51.5160 52.0814 102.9928 104.9654 115.2753 115.9916 131.3406 133.6943 183.2592 185.0739 188.3806 198.0776 198.3272 254.3657 255.5654 285.1013 297.2749 297.4980 315.4626 325.5181 351.4730 352.0084 359.8363 366.8675 377.2286 432.7435 433.4868 445.8026 490.1324 491.2032 507.3678 526.1309 527.8685 608.5643 608.8144 637.3737 639.6571 668.1776 681.2335 736.4733 764.7735 765.2802 863.3091 873.8666 884.9884 885.1437 925.1216 980.9823 1006.6202 1015.5284 1020.1433 1041.3777 1041.4351 1048.6835 1048.7483 1061.8470 1078.2821 1088.0898 1131.4288 1196.7302 1232.5557 1259.0853 1297.8151 1340.9938 1357.2241 1373.3614 1380.8600 1398.6174 1398.7212 1401.5795 1403.6725 1412.3869 1443.6623 1463.3523 1463.4353 1465.3054 1466.6757 1473.3446 1473.3743 1485.0732 1488.5399 1496.5134 1501.2229 1588.5802 1593.3468 1610.3995 1618.7018 1638.5651 1643.2360 2949.3983 2949.5850 2979.9908 2980.1822 3015.8874 3015.9189 3057.1533 3057.2115 3081.8212 3081.8751 3086.5489 3086.6042 3120.4988 3120.5901 3550.4476 3552.4313 3699.7878 3699.9761 4.8943 4.4131 4.5100 1.1409 1.1827 2.6861 2.6866 5.1894 5.2753 3.2597 2.5789 3.5141 1.1555 1.1704 2.9115 3.1978 1.2249 2.4208 3.0933 1.5346 4.1876 3.9960 3.4184 4.5692 3.1158 4.6785 5.7998 6.0025 1.1390 6.1556 1.1585 5.1563 3.6786 3.2581 3.3766 3.3904 6.3356 6.3850 5.0221 5.4102 7.6202 5.9988 6.0716 3.2741 3.7419 1.3075 1.3171 3.2139 1.4732 1.5786 1.5592 1.6433 1.4814 1.4819 1.4979 1.4974 2.3300 4.6942 2.9651 2.0482 3.0254 1.7886 1.6990 2.9681 6.3274 5.8008 3.8771 4.7777 1.3899 1.3921 1.3538 1.2495 3.2162 2.7758 1.0449 1.0451 1.6909 1.6495 1.0472 1.0480 1.2236 1.4302 1.8567 1.8161 7.0565 5.2982 1.3462 1.3763 4.1129 5.6869 1.0395 1.0395 1.0367 1.0367 1.0976 1.0976 1.0977 1.0977 1.0952 1.0952 1.0994 1.0994 1.0913 1.0913 1.0455 1.0459 1.1025 1.1025 0.0003 0.0069 0.0072 0.0071 0.0077 0.0210 0.0213 0.0527 0.0556 0.0645 0.0520 0.0735 0.0267 0.0271 0.1110 0.1231 0.0587 0.1260 0.1613 0.0900 0.2614 0.2908 0.2496 0.3486 0.2471 0.3922 0.6399 0.6646 0.1334 0.8713 0.1647 0.7820 0.6000 0.5349 0.7368 0.7404 1.5164 1.5392 1.3210 1.4793 2.4352 2.0672 2.0951 1.4377 1.6836 0.6033 0.6080 1.6206 0.8353 0.9424 0.9474 1.0076 0.9466 0.9469 0.9706 0.9704 1.5478 3.2157 2.0683 1.5448 2.5528 1.6009 1.5870 2.9455 6.7039 6.2957 4.3085 5.3674 1.6018 1.6047 1.5669 1.4505 3.7800 3.4085 1.3183 1.3187 2.1391 2.0906 1.3394 1.3403 1.5899 1.8671 2.4500 2.4114 10.4921 7.9250 2.0569 2.1247 6.5062 9.0474 5.3275 5.3283 5.4240 5.4248 5.8819 5.8820 6.0448 6.0451 6.1287 6.1289 6.1707 6.1709 6.2610 6.2611 7.7650 7.7766 8.8919 8.8927 0.8518 1.2761 1.2675 0.9483 1.0662 0.7719 1.2264 0.6815 0.1630 0.5788 2.6651 1.2040 0.4139 0.5562 5.0588 0.0320 92.7625 16.5771 4.4751 106.9670 8.7134 7.5543 7.2797 7.8054 59.4396 2.4595 3.4899 1.8235 20.8905 13.0981 63.2260 1.4119 8.4436 1.7582 0.9795 5.3090 0.0323 0.0727 5.4975 1.7895 3.4573 4.5848 3.1175 6.3583 21.4238 12.0758 15.4673 14.4791 1.7138 18.5081 20.2634 2.0174 0.4033 0.4941 7.3667 9.2607 97.2854 63.9512 20.3110 0.1559 27.6915 6.3950 2.8984 0.0890 25.6047 2.7795 25.6927 0.0020 16.0834 28.3019 8.9476 2.3114 1.2009 4.0629 10.5061 10.2182 48.6372 46.1708 14.2110 17.8055 40.5158 50.7775 105.5284 25.3541 43.0421 0.1357 77.8546 82.3644 188.8674 76.0205 64.7089 40.8711 65.4659 30.5030 24.6660 26.9625 19.0506 18.3222 22.0807 10.3166 23.3518 14.5028 43.4566 0.0966 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