Gaussian 09 GINC-KIMIK2021 CBGUSER 000245480 EM64L-G09RevD.01 1-Feb-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 267.16180959999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,6,19,20,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.1/rA:30FFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4s5;s1s2s3s19;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3123.inp" -scrdir="/scratch/" chk=000245480.chk nprocshared=4 mem=7GB #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 000245480 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 19 19 19 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 19 6 19 22 7 8 21 9 11 10 12 10 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 20 1.3403 1.3404 1.3338 1.2107 1.4826 1.3784 1.0191 1.5263 1.5263 1.1261 1.4275 1.382 1.4274 1.382 1.4721 1.3863 1.3863 1.4093 1.0887 1.4092 1.0887 1.4081 1.0874 1.4081 1.0874 1.3938 1.0896 1.3938 1.0896 1.0899 1.0899 1.5633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 5 5 5 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 4 4 5 1 1 1 2 2 3 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 19 22 22 7 8 21 8 21 21 9 11 11 10 12 12 10 13 13 9 14 14 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 5 20 20 2 3 19 3 19 19 120.6252 116.2744 123.1004 111.1448 111.1457 109.8527 102.6367 110.9502 110.9482 110.0668 128.9037 121.0214 110.0672 128.9032 121.0215 108.6028 120.4583 130.9389 108.6042 120.4588 130.937 118.2615 121.3172 120.4212 118.2612 121.3163 120.4224 118.3735 121.1677 120.4587 118.3731 121.1662 120.4607 120.878 119.1843 119.9376 120.8783 119.1856 119.936 121.0069 119.1716 119.8214 121.0067 119.1734 119.8198 125.0676 119.9962 114.9361 104.6423 105.0081 114.5391 105.0063 114.5252 112.1477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 22 22 22 6 6 22 22 5 5 8 8 21 21 5 5 7 7 21 21 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 19 19 19 19 19 19 6 6 6 6 6 6 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 7 8 21 7 8 21 4 20 4 20 9 11 9 11 9 11 10 12 10 12 10 12 10 13 10 13 15 23 15 23 9 14 9 14 16 24 16 24 8 14 8 14 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 1 2 3 1 2 3 123.2204 -123.1331 0.0427 -56.7831 56.8633 -179.9609 -0.0098 179.9891 179.9941 -0.0071 120.325 -60.7155 1.4371 -179.6034 -117.1292 61.8303 -120.325 60.7157 -1.4378 179.6029 117.1299 -61.8294 -0.947 178.9574 179.9978 -0.0978 -178.9385 0.9566 -0.0789 179.8161 0.9487 -178.9569 -179.9963 0.0981 178.9393 -0.9584 0.0799 -179.8177 -0.0011 179.8912 -179.892 0.0003 0.193 -179.7392 -179.9269 0.1408 -0.1944 179.7403 179.9241 -0.1412 0.1571 -179.9632 -179.739 0.1407 -0.1584 179.9601 179.7402 -0.1413 -0.1159 179.9651 179.8169 -0.1022 0.1169 -179.9627 -179.8183 0.1021 -0.0609 179.8577 -179.9397 -0.0211 0.0612 -179.8587 179.9418 0.0219 -119.5414 119.5451 0.0081 60.4597 -60.4538 -179.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8696 LenP2D= 28716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.07D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00103 0.00798 0.01137 0.01243 0.01474 0.01592 0.01771 0.01824 0.02008 0.02036 0.02052 0.02082 0.02083 0.02083 0.02089 0.02143 0.02163 0.02178 0.02200 0.02210 0.02324 0.03364 0.05392 0.05577 0.06814 0.10279 0.11763 0.13891 0.15235 0.15478 0.15998 0.16000 0.16000 0.16000 0.16002 0.16012 0.16032 0.20380 0.21698 0.22001 0.22015 0.22085 0.22600 0.22734 0.24205 0.24492 0.24499 0.24754 0.24974 0.25711 0.27629 0.29155 0.29572 0.30704 0.31817 0.32219 0.34744 0.34826 0.34843 0.34863 0.34937 0.34972 0.35007 0.35121 0.35195 0.36397 0.38026 0.40188 0.41502 0.41535 0.43412 0.44030 0.44692 0.45315 0.45697 0.46948 0.47093 0.48122 0.48516 0.51491 0.53087 0.59832 0.94303 RFO step: Lambda=-1.00504089D-09. 1 2 0.00033518 0.00000013 0.00000012 0.00000000 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 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 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 2.70041 2.65271 2.65288 2.38117 2.78998 2.58918 1.93478 2.89691 2.89693 2.09473 2.69434 2.65209 2.69440 2.65208 2.79527 2.66647 2.66645 2.68071 2.07066 2.68067 2.07062 2.67500 2.07026 2.67498 2.07023 2.67776 2.06990 2.67786 2.06990 2.07044 2.07046 2.93857 2.12418 2.06650 2.09251 1.98492 1.98444 1.83644 1.78970 1.93553 1.93588 1.92032 2.24758 2.11514 1.92039 2.24737 2.11529 1.89665 2.09796 2.28857 1.89648 2.09780 2.28889 2.06912 2.11201 2.10205 2.06911 2.11193 2.10214 2.07207 2.11246 2.09865 2.07209 2.11244 2.09865 2.10315 2.09112 2.08891 2.10302 2.09124 2.08892 2.10889 2.08907 2.08522 2.10901 2.08899 2.08519 2.21084 2.08792 1.98443 1.86231 1.86222 1.96802 1.87911 1.94346 1.94359 2.11714 -2.12624 -0.00447 -1.02513 1.01467 3.13644 -0.00007 3.14154 -3.14097 0.00064 2.19507 -0.96484 0.04481 -3.11509 -2.02260 1.10068 -2.19547 0.96383 -0.04489 3.11441 2.02228 -1.10161 -0.02952 3.11611 3.12876 -0.00880 -3.11888 0.01888 0.00260 3.14036 0.02970 -3.11633 -3.12802 0.00913 3.11963 -0.01827 -0.00252 -3.14042 -0.00012 -3.13661 3.13685 0.00035 0.00803 -3.13456 -3.12849 0.01211 -0.00845 3.13430 3.12756 -0.01288 0.00411 -3.14113 -3.13367 0.00427 -0.00451 3.14083 3.13341 -0.00443 -0.00139 3.13969 3.14119 -0.00091 0.00148 -3.13934 -3.14126 0.00111 -0.00476 3.13735 3.14047 -0.00061 0.00508 -3.13728 -3.14025 0.00057 3.13951 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-0.00004 -0.00005 -0.00005 -0.00007 -0.00001 -0.00004 0.00002 0.00000 0.00004 0.00006 0.00000 0.00002 0.00003 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00006 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00043 -0.00044 -0.00043 -0.00045 -0.00046 -0.00046 2.70037 2.65269 2.65291 2.38117 2.78997 2.58918 1.93478 2.89691 2.89692 2.09473 2.69435 2.65209 2.69441 2.65208 2.79527 2.66647 2.66645 2.68070 2.07066 2.68067 2.07062 2.67500 2.07026 2.67498 2.07023 2.67776 2.06990 2.67787 2.06990 2.07044 2.07046 2.93854 2.12419 2.06647 2.09252 1.98497 1.98441 1.83641 1.78970 1.93550 1.93592 1.92031 2.24759 2.11514 1.92039 2.24737 2.11529 1.89665 2.09796 2.28857 1.89647 2.09780 2.28890 2.06912 2.11201 2.10205 2.06912 2.11193 2.10214 2.07207 2.11246 2.09865 2.07209 2.11244 2.09865 2.10315 2.09112 2.08890 2.10301 2.09125 2.08891 2.10889 2.08908 2.08522 2.10901 2.08899 2.08518 2.21084 2.08792 1.98443 1.86232 1.86222 1.96802 1.87911 1.94346 1.94357 2.11671 -2.12665 -0.00488 -1.02570 1.01412 3.13590 -0.00009 3.14154 -3.14086 0.00078 2.19509 -0.96485 0.04484 -3.11510 -2.02260 1.10064 -2.19555 0.96372 -0.04492 3.11436 2.02223 -1.10168 -0.02953 3.11607 3.12879 -0.00880 -3.11883 0.01894 0.00260 3.14038 0.02973 -3.11633 -3.12798 0.00914 3.11963 -0.01826 -0.00254 -3.14043 -0.00013 -3.13658 3.13687 0.00041 0.00803 -3.13454 -3.12852 0.01210 -0.00845 3.13432 3.12751 -0.01291 0.00411 -3.14113 -3.13369 0.00426 -0.00450 3.14084 3.13341 -0.00444 -0.00138 3.13970 3.14118 -0.00092 0.00148 -3.13934 -3.14127 0.00109 -0.00477 3.13733 3.14047 -0.00062 0.00508 -3.13729 -3.14025 0.00056 3.13908 1.04624 -1.05131 -0.00255 -2.09540 2.09024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.002072 0.000335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.331429e-09 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 19 6 19 22 7 8 21 9 11 10 12 10 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 20 1.429 1.4038 1.4038 1.2601 1.4764 1.3701 1.0238 1.533 1.533 1.1085 1.4258 1.4034 1.4258 1.4034 1.4792 1.411 1.411 1.4186 1.0957 1.4185 1.0957 1.4155 1.0955 1.4155 1.0955 1.417 1.0953 1.4171 1.0953 1.0956 1.0956 1.555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 5 5 5 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 4 4 5 1 1 1 2 2 3 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 19 22 22 7 8 21 8 21 21 9 11 11 10 12 12 10 13 13 9 14 14 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 5 20 20 2 3 19 3 19 19 121.7064 118.4018 119.8918 113.7273 113.6999 105.22 102.5421 110.8979 110.9178 110.0261 128.777 121.1886 110.0302 128.7649 121.1972 108.6698 120.2042 131.1255 108.6603 120.1954 131.1437 118.5517 121.0095 120.4384 118.5515 121.0046 120.4435 118.721 121.0351 120.2439 118.7223 121.0341 120.2436 120.5017 119.8121 119.6859 120.494 119.8194 119.6862 120.8305 119.695 119.4745 120.8372 119.6904 119.4724 126.6716 119.6289 113.6995 106.7027 106.6973 112.7592 107.6652 111.352 111.3593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 22 22 22 6 6 22 22 5 5 8 8 21 21 5 5 7 7 21 21 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 19 19 19 19 19 6 6 6 6 6 6 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 7 8 21 7 8 21 4 20 4 20 9 11 9 11 9 11 10 12 10 12 10 12 10 13 10 13 15 23 15 23 9 14 9 14 16 24 16 24 8 14 8 14 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 1 2 3 1 2 121.3035 -121.8246 -0.2563 -58.7358 58.1361 179.7045 -0.0041 179.9969 -179.9643 0.0367 125.7683 -55.281 2.5675 -178.4817 -115.8865 63.0643 -125.7909 55.2232 -2.5718 178.4424 115.8681 -63.1177 -1.6913 178.5399 179.2649 -0.504 -178.6984 1.0818 0.1492 179.9294 1.7019 -178.5525 -179.2225 0.5231 178.7415 -1.0468 -0.1445 -179.9328 -0.0066 -179.7146 179.7282 0.0202 0.4601 -179.5969 -179.2492 0.6937 -0.4839 179.5822 179.196 -0.7379 0.2352 -179.9736 -179.5463 0.2449 -0.2584 179.9564 179.5311 -0.2541 -0.0794 179.891 179.9772 -0.0524 0.0848 -179.8709 -179.9808 0.0635 -0.2727 179.7568 179.9358 -0.0347 0.2912 -179.753 -179.9233 0.0325 179.8806 59.97 -60.2107 -0.1204 -120.0309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.16180959999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,6,19,20,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.1/rA:30FFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4s5;s1s2s3s19;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.121608 0.000000 2.121662 2.121667 0.000000 3.357560 3.357443 2.677909 0.000000 2.973527 2.973261 3.631098 2.298562 0.000000 4.381856 4.381457 4.891241 2.843557 1.482570 0.000000 4.925134 5.413490 5.874295 3.980320 2.481934 1.526265 0.000000 5.413788 4.924114 5.873437 3.979378 2.481942 1.526258 2.382893 0.000000 6.034951 6.287513 7.063063 5.202695 3.476888 2.421195 1.427456 2.354898 0.000000 6.288221 6.033847 7.062608 5.202230 3.476880 2.421176 2.354897 1.427431 1.472138 0.000000 4.926500 5.920067 6.038974 4.326235 3.192600 2.624631 1.381988 3.744362 2.445577 3.669129 0.000000 5.919921 4.925176 6.037183 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215 216 217 218 219 220 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13096 0.86128 1.02871 0.89556 1.40359 1.26652 1.27633 0.48951 0.38533 0.39625 1.13096 0.86128 1.02871 0.89556 1.41802 1.21595 1.31247 0.49688 0.35222 0.42203 1.13096 0.86125 1.03175 0.88853 1.17387 1.40930 1.36295 0.32309 0.49001 0.43780 1.13246 0.85921 0.97603 0.83685 1.30432 1.03065 1.07200 0.41169 0.36133 0.19092 1.15918 0.83112 0.82675 0.70875 0.95508 1.16581 0.98630 0.07978 0.48574 0.14922 1.17429 0.81392 0.72201 0.69826 0.80756 0.89092 0.92065 -0.00163 0.16254 0.21474 1.17434 0.81369 0.75310 0.40246 0.89492 0.91857 0.79410 -0.13187 -0.06882 0.14343 1.17434 0.81369 0.75311 0.40237 0.88251 0.92825 0.79684 -0.12469 -0.07681 0.14374 1.17433 0.81369 0.75539 0.43776 0.90868 0.91877 0.79629 -0.07237 -0.05969 0.16645 1.17433 0.81369 0.75538 0.43774 0.91697 0.91180 0.79497 -0.08944 -0.04332 0.16718 1.17433 0.81398 0.75058 0.56155 0.93018 0.92528 0.78436 0.22365 0.04704 0.22483 1.17433 0.81398 0.75057 0.56160 0.92338 0.93175 0.78472 0.19840 0.06835 0.22886 1.17432 0.81400 0.75023 0.54064 0.92816 0.92185 0.79001 0.19600 0.05591 0.22667 1.17432 0.81400 0.75023 0.54063 0.92483 0.92458 0.79064 0.16328 0.08290 0.23235 1.17438 0.81412 0.75604 0.51440 0.90109 0.93995 0.77880 0.00679 0.14498 0.20461 1.17438 0.81412 0.75604 0.51441 0.89665 0.94366 0.77954 -0.00946 0.15816 0.20774 1.17439 0.81411 0.75633 0.51803 0.90993 0.92905 0.77827 0.06192 0.07292 0.21933 1.17439 0.81411 0.75633 0.51802 0.91755 0.92281 0.77691 0.11331 0.03020 0.21064 1.17439 0.81427 0.79517 0.22194 0.87911 0.78900 0.88004 0.10560 0.15076 0.05066 1.17465 0.81376 0.82732 0.27059 0.86421 0.71962 0.79062 0.12131 0.07560 0.09475 0.49273 0.21607 0.48931 0.17451 0.51775 0.21986 0.51775 0.21983 0.51939 0.23169 0.51940 0.23169 0.51801 0.24663 0.51801 0.24662 0.51819 0.24743 0.51819 0.24745 4.6727 -0.5479 -1.7532 5.0208 -120.6942 -100.2587 -119.9675 3.2231 -0.6270 1.2949 -7.0540 13.3814 -6.3274 3.2231 -0.6270 1.2949 101.0838 -22.0827 -11.4696 17.7904 -13.1461 -31.7822 2.6722 -5.0544 1.6944 5.7378 -4610.7475 -2227.6095 -451.9302 196.6122 -34.3319 162.7836 -21.9437 64.5095 -82.4507 -1100.2917 -899.3361 -533.1564 -19.4804 -35.3076 43.0826 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 0 267.16180959999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,6,19,20,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.1/rA:30FFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4s5;s1s2s3s19;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272793 0.000000 2.272788 2.266563 0.000000 3.644167 2.950731 2.952685 0.000000 2.659304 3.431163 3.429573 2.350997 0.000000 4.123019 4.731726 4.730459 2.908988 1.476394 0.000000 4.876830 5.918226 5.437853 4.044406 2.520156 1.532981 0.000000 4.873866 5.444117 5.918223 4.050538 2.519768 1.532987 2.391805 0.000000 5.825519 6.963515 6.713725 5.264237 3.546510 2.424844 1.425784 2.360207 0.000000 5.824105 6.720149 6.960544 5.267223 3.546449 2.424936 2.360321 1.425817 1.479192 0.000000 5.183484 6.343404 5.346029 4.386565 3.221097 2.648483 1.403424 3.774073 2.464732 3.696760 0.000000 5.176806 5.354860 6.346458 4.398451 3.219985 2.648351 3.774020 1.403420 3.696716 2.464860 5.131621 0.000000 6.884967 8.213261 7.733722 6.489823 4.791865 3.761923 2.459290 3.745061 1.411033 2.631455 2.862506 5.030974 0.000000 6.881913 7.742290 8.210745 6.495096 4.791519 3.761935 3.745213 2.459200 2.631636 1.411022 5.031067 2.862525 3.335626 0.000000 6.343452 7.691415 6.576511 5.797643 4.547416 3.899908 2.425901 4.755756 2.819908 4.277851 1.418568 6.157237 2.463268 5.422465 0.000000 6.335738 6.587108 7.693805 5.809905 4.546235 3.899829 4.755812 2.425879 4.277966 2.820090 6.157308 1.418549 5.422496 2.463388 6.995781 0.000000 7.098793 8.520755 7.661332 6.701000 5.185392 4.326318 2.808589 4.741146 2.431968 3.864939 2.461866 6.112719 1.415550 4.727842 1.417009 6.684713 0.000000 7.092895 7.671674 8.520586 6.710216 5.184509 4.326199 4.741173 2.808428 3.865020 2.431964 6.112725 2.461803 4.727800 1.415538 6.684623 1.417065 6.100361 0.000000 2.485843 2.445029 2.445209 1.260061 1.370132 2.486623 3.597640 3.600809 4.775949 4.777520 4.017725 4.023385 6.003944 6.006516 5.414847 5.420480 6.256877 6.261139 0.000000 1.428994 1.403753 1.403846 2.437879 2.451141 3.854998 4.817131 4.818750 5.954157 5.955074 5.082492 5.085206 7.110120 7.111538 6.392696 6.395444 7.285915 7.288081 1.555023 0.000000 4.641154 4.781770 4.783843 2.387412 2.065854 1.108483 2.188845 2.189103 3.149330 3.149494 3.020606 3.021056 4.410913 4.411111 4.313523 4.314083 4.867122 4.867450 2.489355 4.029166 0.000000 2.187448 3.575641 3.573338 3.245890 1.023840 2.160086 2.850669 2.846205 3.666823 3.664803 3.512471 3.504095 4.808213 4.804442 4.680928 4.672164 5.218539 5.211760 2.079355 2.562147 2.993989 0.000000 4.837940 5.849540 4.583260 3.853050 3.150904 2.939257 2.180538 4.323310 3.461883 4.539151 1.095747 5.576726 3.958240 5.924794 2.188137 6.748985 3.455675 6.890933 3.590796 4.555772 3.085071 3.548303 0.000000 4.829655 4.591934 5.855389 3.868221 3.149407 2.938926 4.323045 2.180465 4.538944 3.461930 5.576533 1.095726 5.924573 3.958237 6.748752 2.188157 6.890783 3.455658 3.597789 4.559039 3.085382 3.538702 5.826260 0.000000 7.724832 9.072346 8.726867 7.434248 5.671980 4.611423 3.459171 4.282318 2.187501 2.953976 3.958015 5.416621 1.095536 3.176255 3.454663 5.529662 2.183159 4.584959 6.932789 8.026503 5.271652 5.625003 5.053736 6.408147 0.000000 7.722820 8.735330 9.068431 7.437959 5.671852 4.611488 4.282568 3.459091 2.954279 2.187467 5.416797 3.958016 3.176390 1.095518 5.529719 3.454745 4.585098 2.183131 6.934648 8.027622 5.271788 5.622581 6.408416 5.053715 2.664820 0.000000 6.862780 8.231970 6.855158 6.351307 5.310753 4.815402 3.421032 5.794317 3.915186 5.371653 2.181075 7.188927 3.450392 6.512040 1.095341 8.072784 2.178310 7.779896 6.022069 6.885128 5.133762 5.437397 2.518253 7.721137 4.351940 6.580836 0.000000 6.853306 6.866906 8.236057 6.366010 5.309391 4.815353 5.794379 3.421064 5.371769 3.915368 7.189013 2.181140 6.512066 3.450487 8.072792 1.095344 7.779985 2.178366 6.028685 6.888391 5.134492 5.427419 7.721396 2.518431 6.580767 4.351982 9.144101 0.000000 8.063581 9.565523 8.616502 7.763023 6.258475 5.420916 3.904143 5.774635 3.426799 4.789490 3.449189 7.123257 2.177334 5.476321 2.176260 7.595519 1.095629 6.883134 7.322018 8.304733 5.943909 6.242267 4.353947 7.940908 2.510113 5.145158 2.498561 8.686801 0.000000 8.057033 8.627769 9.565367 7.772924 6.257532 5.420812 5.774681 3.903995 4.789592 3.426772 7.123270 3.449145 5.476287 2.177283 7.595426 2.176297 6.883128 1.095642 7.326521 8.307034 5.944305 6.235152 7.941061 4.353977 5.145022 2.510017 8.686714 2.498595 7.569564 0.000000 0.4705676 0.2288850 0.1688367 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8678 LenP2D= 28523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.22D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1005.58124712499 -1005.45136389361 0.129883231376 -1005.78345848230 -0.332094588684 -1005.71477077544 0.068687706860 -1005.88741243143 -0.172641655995 -1005.91809132149 -0.030678890059 -1005.91842407703 -0.000332755539 -1005.91894553984 -0.000521462805 -1005.91897260149 -0.000027061658 -1005.91891226618 0.000060335316 -1005.91890964277 0.000002623411 -1005.91891298024 -0.000003337469 -1005.91891302338 -0.000000043142 -1005.91891305734 -0.000000033964 -1005.91891307291 -0.000000015568 -1005.91891307349 -0.000000000578 -1005.91891307347 0.000000000017 -1005.91891307346 0.000000000015 -1005.91891307 18 1.002448406908e+03 -5.340147078329e+03 1.840595047715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83839810e+00 -2.15571481e-01 -6.89769920e-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 9 9 9 8 7 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 0.003999074 -0.061323205 -0.042304682 0.021492399 0.062537631 -0.034433713 -0.048316686 0.003920235 0.046327146 -0.011521058 -0.002868639 0.071261726 -0.005048946 0.000012976 0.009684476 -0.000099178 -0.000113486 0.001443873 0.008124936 0.012923774 0.002208611 0.004224272 -0.014825214 0.000446286 -0.010816556 0.011384917 0.005380266 -0.013541935 -0.008546169 0.004149407 -0.006989709 -0.007032454 0.001468426 -0.004856171 0.008445987 0.002459637 0.008411070 -0.006640259 -0.003997767 0.010009282 0.004521003 -0.003290665 -0.010366463 -0.009802240 0.002410105 -0.007354575 0.011906964 0.003777580 0.013187383 -0.002947879 -0.005163190 0.013604595 -0.000181715 -0.004981140 0.012528476 0.002223241 -0.063080713 0.023830390 -0.004989212 0.026009496 -0.004175759 0.001495929 -0.013835644 -0.002726307 0.000637383 -0.003681370 -0.004287601 -0.001012592 0.001497110 -0.003838280 0.001968233 0.001709380 0.005206753 0.000574035 -0.001825280 0.004856950 -0.001757464 -0.001970417 -0.000690713 -0.004071359 -0.000193602 0.000457011 0.004099353 0.000323233 0.001905474 -0.003407339 -0.001095545 0.002791873 0.002867565 -0.000703033 0.071261726 0.017982488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1005.94441605039 -1005.94463414878 -0.000218098391 -1005.94463509250 -0.000000943722 -1005.94472598037 -0.000090887875 -1005.94472317801 0.000002802368 -1005.94472654065 -0.000003362640 -1005.94472659463 -0.000000053986 -1005.94472664888 -0.000000054246 -1005.94472665390 -0.000000005019 -1005.94472665409 -0.000000000193 -1005.94472665412 -0.000000000031 -1005.94472665411 0.000000000011 -1005.94472665 12 1.001258336499e+03 -5.303249589718e+03 1.822880771978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.326173 -24.321836 -24.321832 -18.777036 -14.069993 -10.170342 -10.048186 -9.974804 -9.931147 -9.930995 -9.930146 -9.930098 -9.923475 -9.923420 -9.922975 -9.922936 -9.922671 -9.922636 -9.921846 -9.921797 -1.209213 -1.132301 -1.132141 -0.991640 -0.892004 -0.823720 -0.784285 -0.745912 -0.716797 -0.693213 -0.690306 -0.664183 -0.642910 -0.593425 -0.581420 -0.566805 -0.544706 -0.544568 -0.536115 -0.534540 -0.529617 -0.486843 -0.461116 -0.457350 -0.439953 -0.421554 -0.417712 -0.409204 -0.406204 -0.405540 -0.403101 -0.394347 -0.391905 -0.382757 -0.381893 -0.380683 -0.366598 -0.364813 -0.361754 -0.351613 -0.332564 -0.331336 -0.329642 -0.314637 -0.310901 -0.271167 -0.260589 -0.253377 -0.238551 -0.238100 -0.212646 -0.082991 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1.141569 1.153973 1.167505 1.170871 1.193740 1.201607 1.223161 1.242217 1.257298 1.334290 1.364656 1.442683 1.455708 1.491342 1.649534 1.773395 1.823072 2.128123 22.221703 22.284427 22.426297 22.434602 22.507263 22.562735 22.577112 22.598986 22.637986 22.660188 22.692398 22.711621 22.719475 22.778014 22.797010 31.446408 41.512093 52.885666 52.899682 53.025987 37.166979 37.166282 37.167298 29.117349 22.045066 15.964736 15.956612 15.956761 15.953184 15.951191 15.952194 15.952238 15.954255 15.954378 15.954851 15.955425 15.955452 15.955599 15.956184 15.956208 3.294577 3.872056 3.871583 2.508134 2.078606 1.537117 1.495666 1.569402 1.706310 2.135835 1.635616 1.678384 2.018753 1.609033 1.968491 1.572032 1.928124 1.548602 1.875320 2.296801 2.485434 1.230400 1.197442 1.513619 1.385092 1.515703 1.514964 2.657505 2.741849 1.718647 2.660451 1.689363 1.406744 2.058204 3.144431 1.503799 2.688569 2.546616 3.501042 1.162934 0.984127 1.500568 1.454745 1.490738 1.468339 1.103994 1.793259 2.098585 1.387259 1.569686 1.262378 2.444360 1.445158 1.391242 1.503804 1.502290 3.366337 3.865566 1.728818 1.772170 2.670345 1.801577 1.247103 1.460845 1.333145 1.372032 1.164727 1.659243 1.354997 1.243048 2.444612 1.088263 1.507472 1.640400 1.655055 0.963218 1.505748 1.002196 2.171897 1.437768 1.409670 1.367701 1.490372 1.371796 1.304197 1.845583 1.334281 1.381731 1.932771 1.824993 1.518113 1.734723 1.897570 1.539975 1.959322 1.597007 1.546912 2.072749 1.761716 1.815343 1.592057 1.811083 1.682224 1.944895 1.559872 1.593333 1.870348 2.216423 1.794797 2.264583 1.601709 2.020336 1.982149 2.102921 1.512775 2.226761 1.860062 3.162590 1.901539 1.831699 2.292083 1.829707 1.926617 2.111248 2.603538 2.311905 2.693645 2.360516 1.997928 2.223591 3.437634 2.670426 2.584557 2.783436 2.566094 2.951362 3.068255 2.822262 2.688726 2.685853 2.670141 2.396865 2.828344 2.647394 2.655763 3.133862 2.995569 3.209916 2.925240 2.922087 3.094435 2.861608 3.031280 2.914793 2.959024 3.085837 2.886885 3.079870 3.174756 3.352808 2.647036 2.610250 2.629444 2.943430 2.827630 2.965263 3.385855 2.695504 3.062441 3.116477 2.803431 2.859041 3.634224 3.066170 2.874535 3.155412 5.121914 6.295428 6.334334 6.446402 57.408394 57.409605 57.381685 57.406775 57.411479 57.405710 57.401613 57.406776 57.415658 57.401000 57.406226 57.388350 57.393912 57.385616 57.382056 80.074338 105.845096 135.442178 135.439041 135.433878 1.001258336499D+03 PT7952.500S Thu Feb 1 11:18:11 2018 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 F F F O N 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 -0.134050 -0.134066 -0.109518 -0.175450 -0.347720 -0.403254 0.306078 0.306644 0.160706 0.160712 -0.435777 -0.435925 -0.397788 -0.397758 -0.235177 -0.235241 -0.234277 -0.234260 0.139063 0.247568 0.291200 0.336174 0.262392 0.262423 0.248914 0.248913 0.235360 0.235373 0.234378 0.234362 0.00000 -10.17034 -10.04819 -9.97480 -9.93115 -9.93099 -9.93015 -9.93010 -9.92348 -9.92342 -9.92298 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0.90905 0.79046 -0.13795 -0.06624 0.15248 1.17436 0.81373 0.75162 0.43011 0.88174 0.92182 0.79187 -0.12286 -0.08013 0.15228 1.17435 0.81372 0.75367 0.46148 0.90852 0.91287 0.78817 -0.08395 -0.06828 0.17818 1.17435 0.81372 0.75366 0.46151 0.91570 0.90635 0.78747 -0.09856 -0.05363 0.17803 1.17436 0.81400 0.75008 0.57376 0.92981 0.91523 0.77547 0.21561 0.04337 0.23094 1.17436 0.81400 0.75007 0.57368 0.92286 0.92236 0.77534 0.18933 0.06759 0.23307 1.17436 0.81403 0.75005 0.55247 0.92582 0.91319 0.77998 0.19252 0.04998 0.23345 1.17436 0.81403 0.75005 0.55249 0.92039 0.91834 0.78030 0.15926 0.08026 0.23635 1.17442 0.81415 0.75601 0.52767 0.89642 0.93511 0.76903 0.00642 0.13673 0.21665 1.17442 0.81415 0.75600 0.52762 0.89178 0.93971 0.76906 -0.01092 0.15233 0.21851 1.17443 0.81413 0.75645 0.52853 0.90579 0.92565 0.76760 0.05707 0.07317 0.22639 1.17443 0.81413 0.75646 0.52853 0.91449 0.91797 0.76655 0.11019 0.02418 0.22221 1.17445 0.81429 0.79567 0.21555 0.86939 0.78439 0.86931 0.08266 0.16357 0.04251 1.17493 0.81371 0.82093 0.36131 0.83586 0.69446 0.74100 0.10853 0.07312 0.08846 0.49995 0.21212 0.48386 0.16802 0.51440 0.22822 0.51442 0.22823 0.51560 0.24062 0.51560 0.24062 0.51509 0.25216 0.51509 0.25214 0.51534 0.25329 0.51534 0.25332 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 F F F O N 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 -0.176936 -0.138787 -0.138901 -0.213167 -0.352458 -0.376373 0.286604 0.285474 0.161287 0.161400 -0.422644 -0.422669 -0.385851 -0.385827 -0.232612 -0.232663 -0.229207 -0.229139 0.188206 0.287695 0.287930 0.348120 0.257376 0.257347 0.243782 0.243779 0.232744 0.232776 0.231369 0.231345 0.00000 1.86680463e+00 -2.39703993e-01 -8.10692766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7449 -0.6093 -2.0606 5.2088 -120.0102 -99.7238 -122.0609 3.2721 0.5858 0.6973 -6.0785 14.2078 -8.1293 3.2721 0.5858 0.6973 104.7028 -24.5716 -14.8316 22.0933 -13.9551 -34.5785 2.2517 -6.1637 -3.2199 5.4569 -4660.4342 -2270.1573 -450.4710 198.2980 3.9672 172.8057 -14.5916 97.6900 -59.7988 -1129.1967 -915.4014 -549.3955 -15.4538 -16.7421 49.5770 0 -1005.9447267 3.299E-9 4.172E-6 -4.5192525,10.563178,-6.0439255,2.4327062,0.4355334,0.5184443 C01 [X(C15H10F3N1O1)] 1.8668046 -0.239704 -0.8106928 @ -0.000005881 0.000002347 0.000022230 -0.000000009 0.000001843 0.000009593 -0.000002054 -0.000002936 0.000010433 0.000001370 0.000000731 0.000002722 0.000003641 -0.000004435 0.000007168 0.000002277 -0.000002990 -0.000004980 -0.000006758 0.000001667 0.000001360 -0.000000609 -0.000000934 -0.000000463 -0.000000038 0.000000828 -0.000004862 0.000004261 -0.000001030 -0.000002000 0.000002713 -0.000001967 -0.000000485 0.000001060 -0.000000849 -0.000001339 -0.000000042 0.000000223 -0.000004908 0.000000248 0.000001951 -0.000003895 -0.000000737 0.000000501 -0.000001733 -0.000002890 0.000001664 0.000000738 -0.000000409 -0.000000445 -0.000005089 0.000001024 -0.000001731 -0.000004588 -0.000005832 0.000001442 0.000009110 0.000008186 -0.000001405 -0.000008929 0.000000277 -0.000000245 -0.000000376 0.000001226 0.000004105 0.000003929 0.000000741 0.000000893 0.000000188 0.000000825 0.000000133 0.000002288 -0.000001117 0.000000568 -0.000006184 -0.000001215 0.000000215 -0.000006203 0.000000591 -0.000000499 -0.000002680 0.000001517 -0.000000172 -0.000000715 -0.000001543 -0.000000137 -0.000005846 -0.000000821 0.000000666 -0.000004481 267.16180959999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,6,19,20,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.1/rA:30FFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4s5;s1s2s3s19;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245480 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.16180959999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,6,19,20,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.1/rA:30FFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4s5;s1s2s3s19;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4470.inp" -scrdir="/scratch/" chk=000245480-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 000245480 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 19 19 19 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 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 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| 0.000182 0.000036 0.033292 0.007567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.782135e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.1657886449 220 520 220 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 30 30 30 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 0 267.16180959999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,6,19,20,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.1/rA:30FFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4s5;s1s2s3s19;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272793 0.000000 2.272787 2.266564 0.000000 3.644166 2.950731 2.952685 0.000000 2.659305 3.431164 3.429573 2.350996 0.000000 4.123019 4.731726 4.730459 2.908988 1.476394 0.000000 4.876830 5.918226 5.437852 4.044405 2.520155 1.532980 0.000000 4.873866 5.444117 5.918223 4.050537 2.519768 1.532986 2.391804 0.000000 5.825520 6.963516 6.713725 5.264237 3.546510 2.424844 1.425784 2.360207 0.000000 5.824105 6.720149 6.960544 5.267223 3.546449 2.424935 2.360321 1.425816 1.479193 0.000000 5.183485 6.343404 5.346028 4.386565 3.221097 2.648483 1.403424 3.774073 2.464732 3.696761 0.000000 5.176806 5.354861 6.346458 4.398450 3.219984 2.648350 3.774019 1.403419 3.696716 2.464859 5.131620 0.000000 6.884967 8.213261 7.733722 6.489822 4.791865 3.761923 2.459290 3.745061 1.411033 2.631456 2.862506 5.030974 0.000000 6.881913 7.742291 8.210745 6.495096 4.791519 3.761934 3.745213 2.459200 2.631635 1.411022 5.031066 2.862525 3.335626 0.000000 6.343453 7.691415 6.576511 5.797643 4.547416 3.899909 2.425902 4.755756 2.819908 4.277852 1.418568 6.157236 2.463268 5.422465 0.000000 6.335738 6.587109 7.693806 5.809905 4.546235 3.899828 4.755812 2.425879 4.277966 2.820089 6.157308 1.418550 5.422496 2.463388 6.995781 0.000000 7.098793 8.520755 7.661331 6.701000 5.185392 4.326318 2.808590 4.741145 2.431968 3.864940 2.461866 6.112719 1.415550 4.727841 1.417009 6.684713 0.000000 7.092896 7.671674 8.520586 6.710215 5.184509 4.326199 4.741174 2.808428 3.865020 2.431964 6.112725 2.461803 4.727800 1.415539 6.684623 1.417064 6.100362 0.000000 2.485842 2.445029 2.445209 1.260061 1.370133 2.486624 3.597639 3.600809 4.775949 4.777520 4.017725 4.023385 6.003944 6.006516 5.414847 5.420481 6.256877 6.261139 0.000000 1.428993 1.403754 1.403846 2.437878 2.451141 3.854998 4.817131 4.818750 5.954157 5.955073 5.082491 5.085205 7.110120 7.111537 6.392696 6.395444 7.285914 7.288080 1.555022 0.000000 4.641154 4.781771 4.783843 2.387412 2.065854 1.108483 2.188844 2.189103 3.149330 3.149494 3.020606 3.021056 4.410913 4.411110 4.313523 4.314083 4.867121 4.867450 2.489355 4.029166 0.000000 2.187448 3.575641 3.573337 3.245889 1.023841 2.160086 2.850669 2.846205 3.666824 3.664803 3.512471 3.504095 4.808213 4.804442 4.680928 4.672164 5.218539 5.211760 2.079355 2.562147 2.993989 0.000000 4.837940 5.849540 4.583259 3.853049 3.150904 2.939257 2.180538 4.323310 3.461883 4.539152 1.095747 5.576725 3.958240 5.924794 2.188138 6.748985 3.455675 6.890933 3.590796 4.555772 3.085070 3.548303 0.000000 4.829656 4.591935 5.855389 3.868221 3.149407 2.938925 4.323044 2.180465 4.538945 3.461930 5.576533 1.095725 5.924573 3.958237 6.748752 2.188157 6.890783 3.455658 3.597789 4.559039 3.085382 3.538703 5.826260 0.000000 7.724833 9.072346 8.726866 7.434247 5.671980 4.611422 3.459171 4.282318 2.187501 2.953976 3.958015 5.416621 1.095536 3.176254 3.454663 5.529662 2.183160 4.584959 6.932789 8.026502 5.271652 5.625003 5.053736 6.408147 0.000000 7.722821 8.735331 9.068431 7.437959 5.671851 4.611488 4.282568 3.459091 2.954279 2.187467 5.416796 3.958016 3.176390 1.095518 5.529719 3.454745 4.585099 2.183131 6.934648 8.027622 5.271788 5.622581 6.408417 5.053715 2.664820 0.000000 6.862780 8.231971 6.855157 6.351307 5.310753 4.815403 3.421033 5.794318 3.915186 5.371654 2.181076 7.188927 3.450393 6.512040 1.095342 8.072784 2.178310 7.779897 6.022070 6.885128 5.133762 5.437397 2.518254 7.721137 4.351941 6.580837 0.000000 6.853307 6.866906 8.236057 6.366010 5.309391 4.815352 5.794379 3.421064 5.371769 3.915368 7.189013 2.181140 6.512067 3.450487 8.072792 1.095344 7.779985 2.178365 6.028686 6.888391 5.134492 5.427419 7.721397 2.518431 6.580767 4.351982 9.144102 0.000000 8.063581 9.565523 8.616501 7.763023 6.258475 5.420916 3.904143 5.774635 3.426799 4.789490 3.449189 7.123257 2.177333 5.476321 2.176259 7.595518 1.095629 6.883134 7.322018 8.304732 5.943909 6.242267 4.353947 7.940908 2.510113 5.145159 2.498561 8.686801 0.000000 8.057034 8.627769 9.565367 7.772924 6.257532 5.420812 5.774680 3.903995 4.789592 3.426771 7.123270 3.449145 5.476287 2.177283 7.595426 2.176297 6.883128 1.095642 7.326522 8.307034 5.944305 6.235152 7.941061 4.353978 5.145022 2.510016 8.686714 2.498595 7.569564 0.000000 C15H10F3NO 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 0 267.16180959999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,6,19,20,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,20.1/rA:30FFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4s5;s1s2s3s19;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4705676 0.2288850 0.1688367 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= 9870 NPrTT= 51810 LenC2= 8678 LenP2D= 28523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.22D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1005.60086180483 -1005.30618455968 0.294677245157 -1005.77770715051 -0.471522590835 -1005.67739459475 0.100312555758 -1005.91224187579 -0.234847281034 -1005.94227106721 -0.030029191419 -1005.94411458282 -0.001843515616 -1005.94455463035 -0.000440047530 -1005.94462358795 -0.000068957597 -1005.94463292751 -0.000009339558 -1005.94464803507 -0.000015107563 -1005.94464808882 -0.000000053748 -1005.94464826541 -0.000000176588 -1005.94464838217 -0.000000116759 -1005.94464839488 -0.000000012717 -1005.94464839575 -0.000000000871 -1005.94464839586 -0.000000000101 -1005.94464839589 -0.000000000033 -1005.94464839590 -0.000000000007 -1005.94464840 19 1.001258767587e+03 -5.303250796017e+03 1.822881591389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906099. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 5.54D+02 1.74D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 8.87D+01 2.40D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 5.63D-01 9.92D-02. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 3.67D-04 2.58D-03. 77 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 1.42D-07 4.25D-05. 21 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 1.57D-11 4.23D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 2.64D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.479 0.098 228.419 29.108 -0.002 95.945 377.141 0.255 440.640 90.806 0.112 191.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2238.300S Thu Feb 1 11:27:51 2018 -24.32617 -24.32183 -24.32183 -18.77701 -14.06997 -10.17033 -10.04816 -9.97480 -9.93114 -9.93099 -9.93014 -9.93009 -9.92347 -9.92341 -9.92297 -9.92293 -9.92267 -9.92263 -9.92184 -9.92179 -1.20921 -1.13230 -1.13214 -0.99163 -0.89199 -0.82372 -0.78428 -0.74591 -0.71679 -0.69321 -0.69030 -0.66418 -0.64290 -0.59342 -0.58141 -0.56680 -0.54470 -0.54456 -0.53611 -0.53454 -0.52961 -0.48684 -0.46111 -0.45735 -0.43995 -0.42155 -0.41770 -0.40920 -0.40620 -0.40553 -0.40309 -0.39434 -0.39190 -0.38275 -0.38189 -0.38068 -0.36659 -0.36480 -0.36175 -0.35161 -0.33256 -0.33133 -0.32964 -0.31463 -0.31090 -0.27116 -0.26058 -0.25336 -0.23855 -0.23809 -0.21265 -0.08299 -0.08084 -0.06765 -0.04441 -0.01668 0.00729 0.02832 0.05222 0.06812 0.07614 0.07712 0.08665 0.10246 0.10810 0.11222 0.11413 0.11911 0.12201 0.12542 0.13589 0.15457 0.16290 0.17187 0.19315 0.19444 0.19992 0.21150 0.21232 0.21696 0.23050 0.24297 0.24576 0.25345 0.25558 0.26780 0.27126 0.27531 0.28824 0.29196 0.29516 0.30911 0.31298 0.31685 0.33120 0.33489 0.33552 0.34929 0.35044 0.35371 0.36170 0.36432 0.36959 0.37985 0.38047 0.39103 0.40051 0.40081 0.40308 0.41923 0.42331 0.42940 0.44118 0.44535 0.45385 0.45956 0.47046 0.47223 0.49496 0.49814 0.50642 0.51697 0.54680 0.57497 0.58865 0.58904 0.59302 0.60154 0.60248 0.62173 0.63256 0.64519 0.67581 0.69974 0.70412 0.72348 0.72407 0.76203 0.77790 0.78288 0.79224 0.80658 0.82732 0.82825 0.82850 0.87457 0.90407 0.90968 0.92160 0.92502 0.93803 0.94677 0.96821 0.97786 0.98962 0.99203 0.99365 1.03129 1.03658 1.07355 1.11170 1.12003 1.14158 1.15398 1.16751 1.17090 1.19374 1.20163 1.22317 1.24226 1.25731 1.33429 1.36475 1.44270 1.45572 1.49138 1.64953 1.77340 1.82305 2.12812 22.22171 22.28443 22.42631 22.43461 22.50727 22.56274 22.57712 22.59899 22.63799 22.66019 22.69241 22.71163 22.71948 22.77802 22.79702 31.44643 41.51211 52.88567 52.89969 53.02599 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 F F F O N 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 -0.176947 -0.138801 -0.138899 -0.213304 -0.352615 -0.376133 0.286640 0.285161 0.161344 0.161479 -0.422600 -0.422541 -0.385856 -0.385860 -0.232668 -0.232648 -0.229207 -0.229160 0.188498 0.287762 0.287830 0.348097 0.257322 0.257294 0.243782 0.243795 0.232759 0.232767 0.231361 0.231350 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 F O N C C C C C C C C C C C C C C C -0.176947 -0.138801 -0.138899 -0.213304 -0.004518 -0.088303 0.286640 0.285161 0.161344 0.161479 -0.165278 -0.165248 -0.142073 -0.142065 0.000091 0.000119 0.002154 0.002190 0.188498 0.287762 0.00000 -1.89582203e+00 -4.78182777e-03 -7.78438653e-01 1.99478999e+02 9.77764875e-02 2.28418674e+02 2.91084830e+01 -2.14211040e-03 9.59445068e+01 -7.7822 -5.4144 -4.0491 -0.0004 -0.0004 0.0006 5.3358 21.1222 36.9935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.5347 21.1183 36.9913 49.3134 92.8628 136.0487 160.0149 170.0224 197.4879 249.5738 270.7560 275.1854 316.0082 371.1493 387.7509 410.3180 427.2689 440.5849 444.2399 493.1940 508.3975 564.7261 571.6609 594.6789 617.2069 624.7356 653.9216 665.3092 706.7579 725.7664 745.2548 746.2026 765.9834 786.0056 792.2045 850.6987 876.8917 888.3285 908.1698 955.5862 956.9742 991.6715 993.3437 995.9359 1006.2344 1020.7006 1030.0142 1035.7660 1038.7853 1095.7284 1108.8824 1129.7414 1169.2022 1172.8986 1186.9823 1197.0069 1201.3010 1238.4810 1243.9882 1296.9595 1300.2790 1314.6013 1376.6030 1404.8773 1440.4538 1445.7672 1467.1229 1483.6099 1490.7503 1594.9356 1595.1201 1618.9205 1619.7662 1646.6806 3000.6757 3127.6165 3128.4890 3134.9147 3136.1768 3147.3088 3148.4670 3165.3903 3166.0307 3530.6285 10.4865 15.2527 7.9697 5.3849 4.9679 3.8363 7.4448 6.9944 7.4589 5.9162 5.9201 12.6508 5.2865 11.0804 4.9508 6.0370 3.5431 5.9165 4.5049 8.9510 5.0681 3.2812 5.3659 3.2332 6.2354 7.5981 6.9857 1.4436 9.2852 5.2410 2.8907 1.8124 1.5774 6.4628 2.0123 3.3467 1.4923 1.6607 3.1973 1.4252 1.4981 1.3421 1.3304 6.3239 10.2232 2.2571 2.0540 11.3603 7.3943 2.4773 1.7264 4.1440 1.2249 1.0924 1.5271 2.5673 1.5139 2.1938 1.9462 1.4978 1.8092 1.5507 9.0376 3.5781 2.2143 2.7931 2.6166 4.0244 1.8041 6.5018 7.1642 7.4340 7.1174 10.8520 1.0818 1.0857 1.0856 1.0897 1.0900 1.0949 1.0949 1.1003 1.1003 1.0782 0.0001 0.0040 0.0064 0.0077 0.0252 0.0418 0.1123 0.1191 0.1714 0.2171 0.2557 0.5644 0.3110 0.8993 0.4386 0.5988 0.3811 0.6767 0.5238 1.2828 0.7718 0.6165 1.0332 0.6737 1.3995 1.7472 1.7600 0.3765 2.7327 1.6265 0.9459 0.5946 0.5453 2.3524 0.7441 1.4270 0.6761 0.7721 1.5537 0.7667 0.8083 0.7776 0.7734 3.6957 6.0987 1.3855 1.2839 7.1806 4.7011 1.7524 1.2507 3.1162 0.9866 0.8854 1.2677 2.1673 1.2873 1.9826 1.7745 1.4845 1.8023 1.5789 10.0907 4.1608 2.7070 3.4398 3.3183 5.2190 2.3623 9.7447 10.7401 11.4795 11.0021 17.3372 5.7389 6.2573 6.2604 6.3099 6.3166 6.3899 6.3949 6.4957 6.4983 7.9186 1.8467 1.2273 0.3495 0.4050 0.9313 0.1777 2.4212 2.7835 3.1930 6.1612 1.2703 7.2900 0.0447 3.1917 4.9170 0.6182 12.8652 5.6294 0.8601 8.7853 0.0212 0.6640 38.7802 9.4485 1.3764 7.8770 3.1395 81.6471 2.5586 2.1292 41.1352 0.1599 115.6261 40.1855 0.4109 10.7319 5.0565 0.6354 23.5311 0.0676 2.6709 0.0003 0.0619 3.1948 137.8433 7.0287 19.4648 207.3737 42.8508 60.3924 0.7893 174.1783 1.4575 2.8055 0.3014 36.9464 0.4441 21.4846 2.6133 2.3036 0.4118 5.0041 4.6202 0.2868 32.7425 11.0818 7.9025 0.2581 144.0581 0.8294 0.1697 5.7803 1.3756 313.5969 18.9885 3.4306 1.2503 4.1100 1.3710 2.2057 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