Gaussian 09 GINC-KIMIK2022 CBGUSER 000242651 EM64L-G09RevD.01 16-Jan-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 315.26080319999977 0 1 AuxInfo=1/0/N:22,23,10,20,21,9,11,17,16,13,18,19,8,14,12,15,2,6,7,5,4,3,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:38SFONN2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s3s10;s4s6;s4s5;s5s12;s1s7s14;s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2334.inp" -scrdir="/scratch/" chk=000242651.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 000242651 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 32 19 16 14 14 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 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 16 17 17 17 18 18 19 20 20 21 21 22 22 23 15 17 19 8 11 8 12 13 13 14 12 16 15 16 9 24 10 25 26 11 27 28 29 30 14 31 15 32 18 33 34 19 20 21 22 35 23 36 23 37 38 1.7397 1.8263 1.334 1.4256 1.4624 1.4968 1.3975 1.4329 1.3385 1.4032 1.3732 1.3546 1.351 1.3825 1.5365 1.1157 1.537 1.1058 1.1079 1.5334 1.1055 1.1041 1.1013 1.1017 1.4517 1.0849 1.4111 1.1023 1.4867 1.1095 1.1101 1.4065 1.406 1.3977 1.3969 1.0913 1.3969 1.0892 1.3996 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 15 8 8 8 12 13 12 15 3 3 3 4 4 9 8 8 8 10 10 25 9 9 9 11 11 27 3 3 3 10 10 29 4 4 6 4 4 5 5 5 12 1 1 7 6 6 7 1 1 1 18 18 33 17 17 19 2 2 18 18 18 22 19 19 23 20 20 23 21 21 22 1 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 11 12 13 13 14 16 16 4 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 6 14 14 5 31 31 12 15 15 7 14 14 7 32 32 18 33 34 33 34 34 19 20 20 18 21 21 22 35 35 23 36 36 23 37 37 22 38 38 103.7546 110.1585 127.3085 126.6478 106.0434 105.972 113.8524 118.8639 106.1535 107.4846 105.5579 112.617 108.5937 115.7605 105.1943 110.0951 112.8127 111.5216 112.0685 105.2757 105.6883 110.9845 111.1923 111.199 111.6807 106.1925 107.4469 106.3501 103.6595 113.553 114.2997 110.665 130.2016 105.8281 123.969 112.4993 120.7968 126.7012 109.6567 134.1058 116.2369 119.9565 119.6537 120.3898 126.6871 117.3678 115.9451 104.0055 110.4665 110.4757 113.9969 112.8821 105.1249 122.5446 120.4372 117.0175 119.2576 117.5742 123.1679 120.8794 119.4271 119.6929 118.2442 120.9427 120.8128 120.4945 119.688 119.8173 120.1963 119.7651 120.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 17 17 15 15 15 11 11 11 8 8 8 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 13 13 16 16 12 12 16 16 15 15 3 3 3 4 4 4 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 4 4 6 6 5 5 12 12 1 1 33 33 34 34 17 17 20 20 17 17 19 19 2 2 18 18 18 18 35 35 19 19 36 36 20 20 37 37 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 17 17 17 8 8 8 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 14 18 33 34 4 9 24 10 29 30 3 9 24 3 9 24 6 14 6 14 5 31 5 31 4 31 12 15 4 14 7 32 1 14 6 32 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 3 29 30 3 29 30 3 29 30 5 15 5 15 1 7 1 7 19 20 19 20 19 20 2 21 2 21 22 35 22 35 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 0.1987 -179.7866 -175.9224 61.3612 -54.5289 99.9474 -20.7837 -144.8875 14.2962 -107.6228 135.6477 -171.3446 -53.9881 75.5729 8.8895 126.2461 -104.1929 -0.0149 -179.6054 179.7896 0.199 179.6357 0.192 -0.1705 -179.6141 0.0605 179.4645 0.0703 -179.6528 -179.2905 0.2345 -0.236 179.8356 -179.7443 0.2408 0.0046 179.9338 18.7137 -101.5607 141.1661 -97.8518 141.8737 24.6006 136.375 16.1006 -101.1726 -9.8608 110.8035 -131.2239 109.4671 -129.8686 -11.896 -132.7921 -12.1278 105.8448 -1.9418 115.3741 -116.3669 -122.4662 -5.1503 123.1087 119.1047 -123.5794 4.6796 -0.1735 179.6048 -179.7965 -0.0181 -0.5352 179.4796 179.7555 -0.2297 -91.7392 87.9449 28.6257 -151.6902 148.4859 -31.83 -0.2954 179.9092 -179.9897 0.2149 -179.8837 -0.1569 -0.1826 179.5442 -179.9462 0.2394 -0.1475 -179.962 0.0911 179.9253 -179.635 0.1993 0.0438 -179.8858 179.8585 -0.0712 -0.0182 179.9113 -179.8522 0.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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= 14878 NPrTT= 75993 LenC2= 11653 LenP2D= 36249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00222 0.00233 0.00590 0.00887 0.00931 0.01187 0.01565 0.01654 0.01701 0.01780 0.01895 0.02011 0.02028 0.02066 0.02078 0.02096 0.02108 0.02111 0.02116 0.02119 0.02125 0.02180 0.02797 0.03127 0.03991 0.04689 0.04840 0.04954 0.05154 0.05519 0.05774 0.06388 0.06589 0.06759 0.06791 0.06842 0.07616 0.08379 0.09849 0.11123 0.11382 0.11465 0.13917 0.15609 0.15986 0.15999 0.16002 0.16009 0.16016 0.17269 0.19281 0.19531 0.20843 0.21780 0.22005 0.22354 0.22711 0.23261 0.23937 0.24296 0.24953 0.24997 0.25021 0.25042 0.25231 0.25447 0.26652 0.27959 0.28455 0.29325 0.31011 0.32159 0.32599 0.32653 0.32839 0.33049 0.33094 0.33268 0.33443 0.33457 0.33523 0.34040 0.34056 0.34480 0.34672 0.34851 0.34902 0.34931 0.35437 0.35946 0.38893 0.39844 0.41465 0.41552 0.42438 0.43308 0.44839 0.45176 0.45705 0.45880 0.47155 0.47428 0.49245 0.50773 0.53266 0.53984 0.55975 RFO step: Lambda=-6.21998154D-08. 1 2 3 0.00231231 0.00000246 0.00000000 0.00000128 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.41878 3.63033 2.67042 2.74739 2.84329 2.83417 2.64191 2.65628 2.54485 2.65510 2.57797 2.57673 2.57944 2.59152 2.91198 2.08389 2.93000 2.08782 2.07925 2.91983 2.08604 2.08269 2.08492 2.08744 2.71082 2.05263 2.68328 2.06657 2.84429 2.07573 2.07840 2.66992 2.68360 2.65366 2.66723 2.07095 2.66953 2.06690 2.67508 2.06879 2.06910 1.73609 1.89752 2.22154 2.20382 1.85399 1.81747 1.95910 2.07633 1.89240 1.85332 1.88260 1.95229 1.88753 1.99216 1.78271 1.88895 1.95994 1.93346 1.99627 1.89836 1.79662 1.92657 1.95857 1.93651 1.95564 1.88963 1.85297 1.88062 1.86164 1.98435 1.96535 1.91192 2.24555 1.83852 2.19912 1.98164 2.11116 2.19038 1.93301 2.32594 2.02423 2.10040 2.09957 2.08321 2.22432 2.03444 2.02442 1.90064 1.86270 1.84763 1.96978 1.97135 1.90456 2.12190 2.12809 2.03318 2.06530 2.05696 2.16089 2.11797 2.06832 2.09688 2.06388 2.09043 2.12888 2.09592 2.09251 2.09475 2.09452 2.08817 2.10050 0.00282 3.14159 -2.95266 1.19920 -0.82829 1.74648 -0.35409 -2.49655 -0.05056 -2.18248 2.04910 -3.01053 -0.97269 1.23567 0.23831 2.27615 -1.79867 0.07486 -3.06567 3.12645 -0.01409 3.07006 -0.06781 0.01728 -3.12058 -0.01225 3.12541 0.00264 -3.13578 -3.13717 0.00316 -0.00846 3.13575 -3.13786 0.00653 0.00385 -3.14035 0.61186 -1.42897 2.75849 -1.44944 2.79292 0.69719 2.68350 0.64268 -1.45305 -0.62240 1.44542 -2.72829 1.38611 -2.82925 -0.71979 -2.74422 -0.67639 1.43307 0.42649 2.49100 -1.60451 -1.63436 0.43015 2.61782 2.53439 -1.68429 0.50338 0.00747 -3.13669 -3.13310 0.00592 -0.01120 3.12759 3.13369 -0.01070 -1.74275 1.40530 0.32237 -2.81276 2.49312 -0.64201 0.00353 -3.13041 3.13900 0.00506 3.13308 -0.01461 -0.00237 3.13313 -3.13932 0.00385 -0.00535 3.13782 0.00020 3.14122 -3.13521 0.00582 0.00283 -3.13926 -3.14038 0.00071 -0.00040 -3.14149 -3.14143 0.00067 0.00000 0.00001 -0.00004 0.00003 0.00002 0.00002 0.00002 -0.00002 0.00004 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00032 -0.00036 -0.00031 -0.00035 -0.00022 -0.00026 -0.00003 -0.00003 0.00001 0.00001 0.00007 -0.00006 0.00003 -0.00009 -0.00004 0.00000 -0.00004 0.00000 -0.00005 -0.00005 0.00008 0.00008 0.00002 0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00007 0.00005 -0.00013 0.00013 0.00006 -0.00008 -0.00002 -0.00006 0.00005 -0.00004 0.00003 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00001 -0.00008 0.00004 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00014 0.00001 -0.00019 0.00026 0.00000 -0.00001 -0.00006 0.00004 -0.00004 -0.00010 -0.00002 0.00005 0.00016 -0.00006 -0.00009 -0.00009 -0.00007 0.00001 0.00027 -0.00005 -0.00017 0.00002 0.00016 0.00006 -0.00006 -0.00001 -0.00014 0.00008 0.00011 0.00010 -0.00013 -0.00001 -0.00008 0.00002 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00009 -0.00002 -0.00007 0.00002 0.00002 -0.00004 0.00016 0.00000 -0.00021 -0.00012 0.00012 0.00004 -0.00005 -0.00001 0.00007 0.00004 0.00005 -0.00009 -0.00001 -0.00003 0.00003 0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00020 0.00151 0.00156 0.00162 0.00052 0.00055 0.00068 -0.00107 -0.00115 -0.00123 -0.00217 -0.00229 -0.00221 -0.00314 -0.00326 -0.00318 -0.00101 -0.00026 -0.00018 0.00057 0.00053 0.00064 -0.00026 -0.00015 -0.00018 -0.00029 0.00055 0.00040 0.00099 0.00010 -0.00036 0.00034 -0.00024 -0.00008 0.00036 -0.00033 0.00020 0.00027 0.00043 0.00028 0.00035 0.00052 0.00007 0.00014 0.00031 -0.00086 -0.00087 -0.00077 -0.00101 -0.00102 -0.00091 -0.00086 -0.00088 -0.00077 0.00115 0.00122 0.00118 0.00120 0.00126 0.00122 0.00122 0.00128 0.00124 -0.00072 -0.00059 0.00001 0.00013 0.00019 0.00002 0.00002 -0.00014 -0.00060 -0.00065 -0.00058 -0.00062 -0.00052 -0.00057 -0.00006 -0.00002 -0.00002 0.00002 0.00007 -0.00004 0.00002 -0.00008 0.00000 0.00002 -0.00004 -0.00002 -0.00004 -0.00004 0.00006 0.00006 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 3.41871 3.63039 2.67029 2.74752 2.84335 2.83409 2.64190 2.65622 2.54491 2.65506 2.57800 2.57674 2.57950 2.59152 2.91197 2.08389 2.92995 2.08784 2.07924 2.91975 2.08608 2.08267 2.08491 2.08748 2.71079 2.05261 2.68331 2.06657 2.84432 2.07574 2.07842 2.66992 2.68358 2.65367 2.66722 2.07095 2.66951 2.06691 2.67510 2.06879 2.06910 1.73623 1.89754 2.22134 2.20408 1.85399 1.81746 1.95904 2.07636 1.89235 1.85321 1.88259 1.95233 1.88770 1.99210 1.78262 1.88886 1.95987 1.93346 1.99654 1.89831 1.79645 1.92659 1.95873 1.93657 1.95558 1.88961 1.85283 1.88070 1.86176 1.98445 1.96522 1.91191 2.24548 1.83854 2.19917 1.98163 2.11113 2.19041 1.93301 2.32592 2.02425 2.10050 2.09955 2.08314 2.22434 2.03446 2.02438 1.90080 1.86270 1.84742 1.96967 1.97147 1.90460 2.12185 2.12807 2.03324 2.06534 2.05701 2.16081 2.11797 2.06829 2.09691 2.06392 2.09039 2.12887 2.09589 2.09253 2.09476 2.09453 2.08816 2.10050 0.00278 3.14139 -2.95115 1.20076 -0.82667 1.74700 -0.35354 -2.49587 -0.05162 -2.18363 2.04787 -3.01270 -0.97498 1.23346 0.23518 2.27289 -1.80186 0.07385 -3.06594 3.12627 -0.01352 3.07059 -0.06717 0.01703 -3.12073 -0.01243 3.12512 0.00319 -3.13538 -3.13618 0.00326 -0.00882 3.13609 -3.13811 0.00645 0.00421 -3.14068 0.61205 -1.42870 2.75892 -1.44916 2.79327 0.69770 2.68358 0.64282 -1.45274 -0.62326 1.44455 -2.72906 1.38510 -2.83027 -0.72070 -2.74508 -0.67727 1.43230 0.42765 2.49222 -1.60334 -1.63316 0.43141 2.61903 2.53561 -1.68301 0.50462 0.00675 -3.13728 -3.13310 0.00605 -0.01102 3.12761 3.13371 -0.01084 -1.74335 1.40465 0.32179 -2.81339 2.49260 -0.64258 0.00346 -3.13043 3.13898 0.00508 3.13314 -0.01465 -0.00235 3.13305 -3.13932 0.00388 -0.00539 3.13781 0.00015 3.14118 -3.13514 0.00588 0.00286 -3.13922 -3.14038 0.00072 -0.00039 -3.14149 -3.14141 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.008840 0.002312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.779349e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 16 17 17 17 18 18 19 20 20 21 21 22 22 23 15 17 19 8 11 8 12 13 13 14 12 16 15 16 9 24 10 25 26 11 27 28 29 30 14 31 15 32 18 33 34 19 20 21 22 35 23 36 23 37 38 1.8091 1.9211 1.4131 1.4539 1.5046 1.4998 1.398 1.4056 1.3467 1.405 1.3642 1.3635 1.365 1.3714 1.541 1.1027 1.5505 1.1048 1.1003 1.5451 1.1039 1.1021 1.1033 1.1046 1.4345 1.0862 1.4199 1.0936 1.5051 1.0984 1.0998 1.4129 1.4201 1.4043 1.4114 1.0959 1.4127 1.0938 1.4156 1.0948 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 15 8 8 8 12 13 12 15 3 3 3 4 4 9 8 8 8 10 10 25 9 9 9 11 11 27 3 3 3 10 10 29 4 4 6 4 4 5 5 5 12 1 1 7 6 6 7 1 1 1 18 18 33 17 17 19 2 2 18 18 18 22 19 19 23 20 20 23 21 21 22 1 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 11 12 13 13 14 16 16 4 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 6 14 14 5 31 31 12 15 15 7 14 14 7 32 32 18 33 34 33 34 34 19 20 20 18 21 21 22 35 35 23 36 36 23 37 37 22 38 38 99.4707 108.7202 127.2846 126.2696 106.2258 104.1333 112.2481 118.9648 108.4263 106.1871 107.8652 111.8577 108.1478 114.1425 102.1416 108.2289 112.2964 110.7789 114.3779 108.768 102.9385 110.3846 112.2177 110.9539 112.05 108.2678 106.1674 107.7514 106.6644 113.6948 112.6063 109.545 128.6607 105.3392 126.0001 113.5397 120.9603 125.4996 110.7534 133.2664 115.9799 120.3442 120.2964 119.3592 127.4443 116.5646 115.9909 108.8989 106.7248 105.8615 112.8603 112.95 109.123 121.5761 121.9305 116.4924 118.3331 117.8554 123.8102 121.351 118.5058 120.1422 118.2514 119.7729 121.9756 120.0874 119.8923 120.0203 120.007 119.6435 120.3495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 17 17 15 15 15 11 11 11 8 8 8 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 13 13 16 16 12 12 16 16 15 15 3 3 3 4 4 4 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 4 4 6 6 5 5 12 12 1 1 33 33 34 34 17 17 20 20 17 17 19 19 2 2 18 18 18 18 35 35 19 19 36 36 20 20 37 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 17 17 17 8 8 8 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 14 18 33 34 4 9 24 10 29 30 3 9 24 3 9 24 6 14 6 14 5 31 5 31 4 31 12 15 4 14 7 32 1 14 6 32 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 3 29 30 3 29 30 3 29 30 5 15 5 15 1 7 1 7 19 20 19 20 19 20 2 21 2 21 22 35 22 35 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 0.1614 179.9996 -169.175 68.7093 -47.4574 100.0657 -20.2878 -143.0417 -2.8967 -125.0467 117.4049 -172.4907 -55.7312 70.7985 13.6544 130.4139 -103.0564 4.2891 -175.6502 179.1321 -0.8072 175.9013 -3.885 0.9903 -178.796 -0.7019 179.0731 0.1512 -179.6671 -179.7466 0.1811 -0.4845 179.6654 -179.7863 0.374 0.2205 -179.9287 35.0568 -81.8737 158.0496 -83.047 160.0225 39.9458 153.7533 36.8228 -83.2539 -35.6608 82.8167 -156.3197 79.4181 -162.1044 -41.2408 -157.2321 -38.7545 82.1091 24.4364 142.7239 -91.9318 -93.642 24.6455 149.9898 145.21 -96.5025 28.8418 0.428 -179.7192 -179.5135 0.3393 -0.642 179.1978 179.547 -0.6132 -99.8522 80.5177 18.4705 -161.1595 142.8454 -36.7846 0.2021 -179.3592 179.8513 0.29 179.512 -0.8371 -0.1358 179.515 -179.8697 0.2208 -0.3065 179.784 0.0112 179.9787 -179.634 0.3334 0.1623 -179.8665 -179.9303 0.0408 -0.0232 -179.9941 -179.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.26080319999977 AuxInfo=1/0/N:22,23,10,20,21,9,11,17,16,13,18,19,8,14,12,15,2,6,7,5,4,3,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:38SFONN2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s3s10;s4s6;s4s5;s5s12;s1s7s14;s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635136 0.000000 7.185992 10.247014 0.000000 4.994882 8.140986 2.336633 0.000000 3.287379 6.512394 4.087044 2.304934 0.000000 4.585173 7.366385 4.527446 2.513135 3.646057 0.000000 2.683160 5.179240 6.428313 4.112407 3.762149 2.446134 0.000000 6.468749 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2.168674 3.403535 1.095900 3.925538 2.178667 3.443315 9.194798 10.792561 9.414531 10.033150 11.574588 11.030629 12.003574 8.345860 6.487034 3.796994 2.607457 0.000000 5.702754 2.624851 12.881066 10.661514 8.867775 9.893322 7.532268 12.125198 12.531330 12.717790 13.299828 9.643148 10.186756 8.439072 7.263447 8.855676 4.713719 3.461315 2.166469 3.922959 1.093755 3.453576 2.197348 12.520116 13.540356 11.893227 11.803907 13.490013 13.067961 14.400414 10.947728 9.209111 4.762581 5.528980 5.018795 0.000000 5.485399 5.293142 12.349674 10.153559 8.396078 9.480635 7.251761 11.553503 12.356811 12.919782 13.223991 9.191946 9.664560 8.016187 6.936037 8.520347 4.731544 3.455644 3.880068 2.175039 3.441202 1.094759 2.180155 11.586974 13.228450 11.840392 12.259898 13.876915 13.148321 14.255205 10.388533 8.914213 5.592943 4.872840 2.507343 4.363263 0.000000 6.358632 4.583037 13.596008 11.380173 9.490837 10.701184 8.332235 12.847741 13.491204 13.846203 14.256400 10.398212 10.828662 9.145299 8.001314 9.678408 5.459883 3.954893 3.412998 3.443149 2.173588 2.183815 1.094918 13.064955 14.450765 12.921439 13.037593 14.730120 14.062698 15.337628 11.543876 10.055086 5.962234 5.980002 4.350507 2.533524 2.516542 0.000000 0.7946967 0.0830745 0.0816878 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= 245 245 245 245 245 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 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 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= 14878 NPrTT= 75993 LenC2= 11563 LenP2D= 35959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 242 242 242 243 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1409.15411009150 -1409.17112236052 -0.017012269022 -1409.38860612467 -0.217483764152 -1409.39951683829 -0.010910713613 -1409.44212511855 -0.042608280266 -1409.44735958291 -0.005234464359 -1409.44781290161 -0.000453318695 -1409.44784943289 -0.000036531279 -1409.44785751894 -0.000008086058 -1409.44777767427 0.000079844674 -1409.44777766603 0.000000008235 -1409.44777796389 -0.000000297855 -1409.44777818938 -0.000000225489 -1409.44777820965 -0.000000020269 -1409.44777821029 -0.000000000644 -1409.44777821046 -0.000000000167 -1409.44777821047 -0.000000000009 -1409.44777821 17 1.404391655159e+03 -7.163388691863e+03 2.421232398919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01447374e+00 2.58209479e-01 2.11877002e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 9 8 7 7 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 0.003608766 -0.034084207 -0.007969743 -0.027222342 0.001697446 0.053302896 -0.007851289 -0.001499704 -0.015967391 0.012597978 -0.002131059 0.003464245 0.007671532 -0.005179098 -0.000029696 -0.012276516 -0.004262612 -0.002051962 -0.007797499 0.019200953 0.004073368 0.007685680 0.003203570 -0.013237099 0.002613560 0.019056455 0.002974928 -0.004178350 -0.003053554 0.016163115 -0.005359088 -0.011450327 -0.001708349 0.016206991 0.000088395 0.000057450 -0.005584270 0.018608511 0.002781284 -0.027485788 0.002388984 -0.002224901 -0.013163231 0.003583653 0.000536535 0.009831758 -0.002704710 0.000111121 0.002553560 0.028902171 0.011183772 0.010738020 0.004574181 -0.000127537 0.019485020 -0.000813334 -0.038708165 -0.001786573 0.002391938 -0.004424606 0.003047494 -0.002524273 0.001962692 0.004953292 -0.000096633 -0.011693777 0.009247534 -0.004971378 -0.001565650 0.004362960 0.001238316 0.008801345 -0.000103386 -0.002878235 -0.002559400 -0.000941889 -0.002547487 -0.005306356 0.000229106 -0.000735917 -0.001974847 0.000370320 -0.000194551 -0.001409095 -0.002162362 -0.003442636 0.006104810 -0.001006555 -0.003151144 0.006079832 0.000161157 -0.000515883 -0.000616034 -0.000739052 -0.005676272 -0.001429686 0.000197888 -0.005862079 -0.003067075 -0.000007639 -0.006633988 -0.000134257 -0.002222576 0.001831338 -0.001538214 -0.000717586 -0.000605351 0.004052134 0.001820604 0.000006182 -0.003572446 0.003222769 -0.001757660 -0.000333241 0.053302896 0.010489099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1409.46761267804 -1409.46778892968 -0.000176251643 -1409.46778790372 0.000001025957 -1409.46782268496 -0.000034781232 -1409.46782176156 0.000000923396 -1409.46782318177 -0.000001420205 -1409.46782321944 -0.000000037678 -1409.46782327460 -0.000000055153 -1409.46782327527 -0.000000000671 -1409.46782327538 -0.000000000112 -1409.46782327541 -0.000000000032 -1409.46782328 11 1.403679708072e+03 -7.118856431477e+03 2.399406275990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.099553 -24.274946 -18.788914 -14.072594 -14.018304 -14.011570 -14.007859 -10.013180 -9.993223 -9.986624 -9.984803 -9.974951 -9.971811 -9.961266 -9.949614 -9.935196 -9.934196 -9.922935 -9.921886 -9.921190 -9.921157 -9.919518 -9.917042 -7.700365 -5.723509 -5.718086 -5.710350 -1.102758 -0.979770 -0.952209 -0.907064 -0.844555 -0.814925 -0.797424 -0.743045 -0.733711 -0.718712 -0.697530 -0.687292 -0.680965 -0.628104 -0.600693 -0.594004 -0.588185 -0.563879 -0.556267 -0.541734 -0.521660 -0.508291 -0.483208 -0.478027 -0.472961 -0.456974 -0.446171 -0.438862 -0.433777 -0.423798 -0.417531 -0.405401 -0.403876 -0.398867 -0.393808 -0.386300 -0.382160 -0.376698 -0.367557 -0.359767 -0.343510 -0.338710 -0.334599 -0.329431 -0.322368 -0.321285 -0.312849 -0.306569 -0.298400 -0.295283 -0.268338 -0.248710 -0.245314 -0.242073 -0.237777 -0.232717 -0.226013 -0.208106 -0.201084 -0.080963 -0.061938 -0.052434 -0.044222 -0.016568 -0.001422 0.031657 0.038319 0.046723 0.070773 0.074217 0.083357 0.089192 0.091207 0.097193 0.099932 0.110057 0.114595 0.122805 0.124494 0.130830 0.135794 0.138837 0.139975 0.145134 0.155225 0.164524 0.170423 0.176562 0.179174 0.184032 0.191575 0.202211 0.202533 0.213300 0.219037 0.225327 0.227763 0.234629 0.241639 0.243372 0.246568 0.250525 0.255063 0.258948 0.265798 0.267383 0.276982 0.280340 0.287120 0.296749 0.301551 0.308065 0.312537 0.314882 0.325631 0.327384 0.333850 0.337013 0.343006 0.349223 0.354537 0.357471 0.361689 0.366034 0.369693 0.377250 0.385230 0.390945 0.392098 0.394760 0.401618 0.405385 0.410706 0.416454 0.421129 0.425763 0.430029 0.439513 0.453943 0.465737 0.472234 0.478255 0.484083 0.491427 0.512499 0.521315 0.527210 0.552562 0.560316 0.563104 0.572574 0.591740 0.598300 0.602590 0.616419 0.622052 0.628254 0.640105 0.655844 0.663885 0.677051 0.690663 0.710060 0.727769 0.731603 0.743982 0.748995 0.774028 0.807525 0.818012 0.843721 0.854803 0.866161 0.877170 0.883143 0.894467 0.909399 0.925600 0.932841 0.945920 0.952915 0.959894 0.968199 0.986499 0.994121 1.001339 1.016628 1.021314 1.039749 1.065692 1.068810 1.085560 1.092164 1.109423 1.132871 1.146767 1.155126 1.162960 1.170990 1.181807 1.193605 1.215460 1.236489 1.248317 1.252944 1.333288 1.361369 1.398812 1.431543 1.444899 1.455133 1.515151 1.753764 1.923765 5.130044 5.150993 5.272666 7.464423 22.292680 22.351465 22.435360 22.455225 22.491200 22.503367 22.520198 22.552834 22.580980 22.586977 22.597965 22.638878 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0.24944 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 S F O N N 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 0.278099 -0.200237 -0.267923 -0.203915 -0.048480 -0.033165 -0.005985 -0.039419 -0.467869 -0.466371 -0.301762 0.131395 -0.203859 0.107696 -0.347907 -0.386336 -0.779880 0.315248 0.172910 -0.318191 -0.359367 -0.235752 -0.198404 0.277779 0.230796 0.292983 0.240771 0.245027 0.227920 0.224466 0.293959 0.247778 0.308414 0.297759 0.247609 0.256264 0.232197 0.235754 0.00000 -9.72063811e-01 4.65355857e-01 3.52832012e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4707 1.1828 0.0897 2.7407 -93.7317 -144.7246 -140.2017 -0.9679 -16.5456 -4.0478 32.4876 -18.5052 -13.9823 -0.9679 -16.5456 -4.0478 4.6963 49.5624 -7.7869 -11.5605 -36.7807 28.4467 6.0976 20.2909 11.0682 9.5802 -12500.5950 -1043.6487 -819.3737 -319.3677 -578.0805 112.1082 -49.3353 -111.4868 -64.0222 -2671.3540 -2564.2255 -320.2114 -133.8382 -1.2988 -1.3463 0 -1409.4678233 7.014E-9 2.031E-5 24.1537263,-13.7581914,-10.3955349,-0.7195998,-12.3012408,-3.0094637 C01 [X(C16H15F1N4O1S1)] -0.9720638 0.4653559 0.0352832 @ -0.000021365 0.000001829 -0.000006827 0.000012450 0.000001011 -0.000034698 -0.000026724 0.000001070 -0.000036273 -0.000016661 -0.000010590 -0.000043802 0.000048828 -0.000006269 0.000031720 -0.000012765 0.000020587 0.000012829 -0.000008220 0.000040264 0.000018890 0.000082347 0.000034329 0.000045371 -0.000030818 -0.000015644 0.000001575 0.000006473 -0.000012100 -0.000009618 0.000003212 -0.000014356 0.000019169 0.000017986 -0.000058150 0.000046503 -0.000032482 0.000023261 -0.000004043 -0.000017431 0.000020632 -0.000038525 0.000013778 -0.000035392 -0.000004884 0.000016671 -0.000002426 -0.000025993 0.000013735 0.000009044 0.000002106 0.000037134 0.000005820 -0.000006688 -0.000026082 -0.000004463 0.000058644 -0.000002242 0.000005657 0.000007674 0.000002057 0.000005390 -0.000025252 -0.000000679 0.000003347 -0.000009004 -0.000004576 0.000002089 0.000013799 -0.000027726 0.000003885 0.000000350 -0.000000168 0.000001592 -0.000002972 -0.000001422 0.000008919 -0.000024618 0.000002473 -0.000003452 -0.000001103 -0.000003065 -0.000016680 -0.000013820 -0.000009071 -0.000004890 -0.000002863 -0.000011301 0.000002691 0.000004080 0.000001045 0.000009299 -0.000000810 0.000004287 0.000000347 0.000010918 0.000011192 -0.000017412 0.000008292 -0.000015263 -0.000006611 -0.000007612 -0.000004914 0.000002044 0.000005531 -0.000001490 -0.000001158 0.000004766 0.000000287 0.000004936 0.000003680 0.000000508 0.000001549 0.000003510 315.26080319999977 AuxInfo=1/0/N:22,23,10,20,21,9,11,17,16,13,18,19,8,14,12,15,2,6,7,5,4,3,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:38SFONN2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s3s10;s4s6;s4s5;s5s12;s1s7s14;s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000242651 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H15FN4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.26080319999977 0 1 AuxInfo=1/0/N:22,23,10,20,21,9,11,17,16,13,18,19,8,14,12,15,2,6,7,5,4,3,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:38SFONN2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s3s10;s4s6;s4s5;s5s12;s1s7s14;s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19214.inp" -scrdir="/scratch/" chk=000242651-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 000242651 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 32 19 16 14 14 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 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 2 2 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 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| 0.000221 0.000046 0.077971 0.027889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.964213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.3026404141 268 624 268 86 86 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 0 315.26080319999977 AuxInfo=1/0/N:22,23,10,20,21,9,11,17,16,13,18,19,8,14,12,15,2,6,7,5,4,3,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:38SFONN2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s3s10;s4s6;s4s5;s5s12;s1s7s14;s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.917145 0.000000 7.309624 10.739925 0.000000 5.051515 8.498271 2.396130 0.000000 3.339389 6.972405 4.153168 2.302474 0.000000 4.672602 7.571082 4.538455 2.489672 3.649695 0.000000 2.762471 5.296983 6.467394 4.094640 3.769839 2.452289 0.000000 6.527788 9.906757 1.453856 1.499776 3.738651 3.162513 5.272848 0.000000 7.166239 10.143570 2.395271 2.518871 4.719980 3.253132 5.546427 1.540953 0.000000 7.530794 10.326309 2.438408 3.099535 4.902593 4.318196 6.305900 2.404911 1.550490 0.000000 7.948022 11.053268 1.504605 3.252078 4.893218 5.152087 7.083602 2.404508 2.421609 1.545108 0.000000 4.110833 7.418326 3.749245 1.398041 2.336719 1.364203 2.719418 2.596952 3.165401 3.937120 4.469797 0.000000 4.628717 8.206950 2.817421 1.405641 1.346676 3.580093 4.506016 2.592191 3.724313 3.872997 3.651619 2.242444 0.000000 2.807314 6.351645 4.577710 2.252412 1.405018 2.493872 2.404140 3.720831 4.444190 4.923416 5.292138 1.434504 2.170631 0.000000 1.809138 5.149803 5.949370 3.574358 2.593265 2.863600 1.364982 4.970716 5.506621 6.058846 6.608496 2.420444 3.578141 1.419929 0.000000 4.035528 6.545695 5.834961 3.622636 4.106276 1.363544 1.371375 4.496560 4.565030 5.526998 6.423218 2.264702 4.441790 2.725541 2.357300 0.000000 1.921090 2.871918 8.788858 6.421324 5.093205 5.321226 2.904687 7.807415 8.238969 8.753354 9.393590 5.227588 6.288313 4.220726 2.847335 4.252438 0.000000 2.798055 2.426564 10.041287 7.715121 6.129960 6.788308 4.390734 9.143115 9.660628 10.116881 10.672307 6.601657 7.409938 5.471854 4.186625 5.739883 1.505133 0.000000 3.704279 1.413127 10.934582 8.648875 6.988105 7.770148 5.386728 10.093992 10.511681 10.818463 11.425378 7.566907 8.286102 6.411957 5.166597 6.721208 2.547281 1.412860 0.000000 3.509941 3.702215 10.572540 8.286411 6.645249 7.460026 5.151398 9.697288 10.376212 10.930225 11.358277 7.231390 7.917989 6.088879 4.896014 6.457091 2.557937 1.420098 2.408916 0.000000 4.894114 2.413140 12.171865 9.918512 8.135409 9.130338 6.743803 11.382571 11.859801 12.139682 12.685817 8.881199 9.461956 7.672748 6.470731 8.087232 3.859059 2.485174 1.404256 2.829650 0.000000 4.737899 4.198383 11.842405 9.598033 7.834551 8.863377 6.551609 11.026731 11.739061 12.241984 12.624975 8.591302 9.133932 7.397536 6.249231 7.864687 3.856077 2.468705 2.785316 1.411436 2.449420 0.000000 5.317322 3.699895 12.587917 10.344071 8.509313 9.614419 7.239542 11.805791 12.422866 12.800158 13.242967 9.333917 9.841962 8.101748 6.929445 8.586496 4.364980 2.859975 2.417745 2.449356 1.412656 1.415591 0.000000 6.864004 10.370987 2.076880 2.120294 4.232312 3.329214 5.477059 1.102749 2.231732 3.379353 3.270840 2.967412 3.173889 4.120437 5.280372 4.629271 8.058578 9.381259 10.439598 9.807004 11.711533 11.142287 12.027797 0.000000 8.152367 11.146500 2.808741 3.429583 5.703446 3.975550 6.381967 2.158774 1.104828 2.200023 2.828454 4.074854 4.644851 5.417107 6.449542 5.282084 9.160069 10.597885 11.492620 11.268755 12.847094 12.645609 13.378084 2.426426 0.000000 6.692430 9.446068 3.348071 2.671198 4.713665 2.503121 4.792043 2.207196 1.100292 2.241198 3.403019 2.792071 3.979845 4.128038 4.966308 3.714326 7.560021 9.024184 9.856961 9.800502 11.232458 11.183341 11.838627 2.759292 1.792628 0.000000 6.800511 9.407865 2.984016 2.975496 4.367522 4.112604 5.771120 2.837940 2.194295 1.103886 2.196780 3.619677 3.551884 4.385116 5.444239 5.165010 8.028555 9.357898 9.966924 10.247724 11.276370 11.529844 12.001337 3.910318 3.096245 2.483084 0.000000 8.461586 11.038017 3.348185 4.168786 5.964987 5.091976 7.110242 3.372822 2.216070 1.102112 2.209204 4.898281 4.968903 5.922242 6.975608 6.253664 9.588994 10.974397 11.619944 11.848671 12.956030 13.166426 13.679095 4.234547 2.467540 2.761826 1.787715 0.000000 7.869521 10.899208 2.119746 3.616218 4.767356 5.708778 7.369989 3.160180 3.344998 2.230409 1.103290 4.841009 3.611451 5.395971 6.725762 6.890332 9.430055 10.624752 11.293231 11.327762 12.502501 12.534248 13.081628 4.081473 3.894091 4.206959 2.422818 2.840524 0.000000 9.020465 12.142925 2.106480 4.198096 5.935717 5.987624 8.055640 3.097104 2.965680 2.218043 1.104626 5.420107 4.652991 6.326276 7.642582 7.301710 10.446567 11.740422 12.514392 12.403327 13.779707 13.678267 14.322807 3.734304 2.967859 4.021143 3.084490 2.437083 1.803577 0.000000 5.501913 9.059287 2.515047 2.174071 2.166155 4.569758 5.588551 2.866074 4.074618 3.975366 3.337346 3.273531 1.086204 3.229939 4.616368 5.507239 7.249029 8.289545 9.127445 8.744958 10.245784 9.898918 10.595196 3.447221 4.894093 4.572842 3.774552 5.041309 3.103268 4.252137 0.000000 4.857613 6.895686 6.621338 4.551127 5.199157 2.094964 2.095476 5.220889 5.079983 6.134832 7.153357 3.260939 5.483024 3.818550 3.323948 1.093581 4.693776 6.154124 7.103350 6.871563 8.459651 8.262724 8.970371 5.263740 5.650480 4.118956 5.843614 6.734289 7.707935 7.958401 6.532306 0.000000 2.472176 2.471817 8.876142 6.524959 5.378714 5.257746 2.891231 7.865656 8.098357 8.535865 9.323238 5.291238 6.503328 4.417462 3.058325 4.138909 1.098430 2.180946 2.701857 3.461816 4.097277 4.634753 4.888015 8.213897 9.031811 7.339873 7.752628 9.283641 9.364550 10.377001 7.489430 4.475806 0.000000 2.460732 3.833783 8.700651 6.311088 5.256146 4.953166 2.557708 7.611361 8.058586 8.758067 9.413088 5.044141 6.346231 4.228566 2.845682 3.797803 1.099844 2.183130 3.401036 2.780773 4.609415 4.156943 4.903865 7.725329 8.896791 7.345112 8.143354 9.597564 9.568243 10.422961 7.349815 4.111064 1.791018 0.000000 3.476306 4.588295 10.094866 7.835592 6.314108 7.013408 4.845985 9.193043 9.956184 10.624717 10.993432 6.800934 7.518791 5.734744 4.616052 6.065741 2.757191 2.168673 3.403535 1.095900 3.925538 2.178667 3.443316 9.194797 10.792561 9.414531 10.033149 11.574588 11.030628 12.003573 8.345860 6.487034 3.796994 2.607457 0.000000 5.702754 2.624850 12.881065 10.661514 8.867776 9.893322 7.532268 12.125198 12.531331 12.717790 13.299828 9.643147 10.186756 8.439072 7.263447 8.855677 4.713719 3.461315 2.166469 3.922959 1.093755 3.453576 2.197348 12.520116 13.540357 11.893227 11.803907 13.490014 13.067961 14.400414 10.947729 9.209112 4.762581 5.528980 5.018795 0.000000 5.485399 5.293142 12.349674 10.153559 8.396078 9.480635 7.251761 11.553503 12.356811 12.919781 13.223991 9.191945 9.664560 8.016186 6.936036 8.520348 4.731544 3.455643 3.880068 2.175039 3.441202 1.094759 2.180155 11.586974 13.228450 11.840392 12.259898 13.876916 13.148321 14.255205 10.388533 8.914213 5.592943 4.872840 2.507343 4.363263 0.000000 6.358631 4.583037 13.596008 11.380172 9.490837 10.701184 8.332235 12.847740 13.491204 13.846203 14.256400 10.398211 10.828661 9.145299 8.001314 9.678408 5.459882 3.954892 3.412998 3.443148 2.173588 2.183814 1.094918 13.064955 14.450764 12.921438 13.037593 14.730120 14.062697 15.337628 11.543876 10.055086 5.962233 5.980002 4.350507 2.533524 2.516542 0.000000 C16H15FN4OS 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 0 315.26080319999977 AuxInfo=1/0/N:22,23,10,20,21,9,11,17,16,13,18,19,8,14,12,15,2,6,7,5,4,3,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:38SFONN2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s3s10;s4s6;s4s5;s5s12;s1s7s14;s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7946968 0.0830745 0.0816878 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= 14878 NPrTT= 75993 LenC2= 11563 LenP2D= 35959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 242 243 243 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1409.18690496176 -1409.19460479044 -0.007699828678 -1409.41362899736 -0.219024206920 -1409.42901761502 -0.015388617664 -1409.46300968194 -0.033992066920 -1409.46724609336 -0.004236411418 -1409.46769209337 -0.000446000015 -1409.46772363844 -0.000031545067 -1409.46772969346 -0.000006055017 -1409.46778384460 -0.000054151141 -1409.46778402831 -0.000000183715 -1409.46778406795 -0.000000039638 -1409.46778431808 -0.000000250125 -1409.46778433687 -0.000000018795 -1409.46778433829 -0.000000001417 -1409.46778433838 -0.000000000097 -1409.46778433837 0.000000000018 -1409.46778434 17 1.403679900690e+03 -7.118856694836e+03 2.399406369394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419020. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.83D+02 1.63D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.38D+02 3.23D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.12D+00 9.84D-02. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 6.61D-04 2.04D-03. 93 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.36D-07 3.24D-05. 16 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.49D-11 2.92D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.93D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 568 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.114 -11.661 179.722 2.565 -2.729 153.412 575.908 -32.661 384.763 24.559 -9.434 293.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3270.100S 2018-01-16T23:21:47.000+01:00 -88.09954 -24.27495 -18.78892 -14.07259 -14.01831 -14.01158 -14.00785 -10.01318 -9.99323 -9.98662 -9.98481 -9.97495 -9.97182 -9.96126 -9.94961 -9.93520 -9.93420 -9.92294 -9.92189 -9.92118 -9.92116 -9.91951 -9.91704 -7.70035 -5.72350 -5.71808 -5.71034 -1.10276 -0.97977 -0.95221 -0.90707 -0.84455 -0.81492 -0.79742 -0.74304 -0.73371 -0.71871 -0.69753 -0.68730 -0.68097 -0.62810 -0.60069 -0.59400 -0.58818 -0.56388 -0.55626 -0.54174 -0.52166 -0.50829 -0.48321 -0.47803 -0.47295 -0.45696 -0.44618 -0.43886 -0.43377 -0.42379 -0.41753 -0.40540 -0.40387 -0.39887 -0.39381 -0.38630 -0.38216 -0.37670 -0.36756 -0.35977 -0.34351 -0.33871 -0.33460 -0.32943 -0.32237 -0.32129 -0.31285 -0.30657 -0.29840 -0.29528 -0.26834 -0.24871 -0.24531 -0.24208 -0.23778 -0.23272 -0.22602 -0.20811 -0.20107 -0.08096 -0.06194 -0.05243 -0.04423 -0.01656 -0.00142 0.03165 0.03832 0.04672 0.07076 0.07422 0.08336 0.08920 0.09121 0.09720 0.09994 0.11005 0.11459 0.12280 0.12449 0.13082 0.13579 0.13883 0.13997 0.14514 0.15521 0.16452 0.17041 0.17656 0.17917 0.18403 0.19156 0.20224 0.20253 0.21330 0.21903 0.22531 0.22775 0.23460 0.24164 0.24333 0.24654 0.25052 0.25504 0.25891 0.26578 0.26737 0.27693 0.28034 0.28709 0.29673 0.30153 0.30805 0.31255 0.31487 0.32564 0.32740 0.33382 0.33702 0.34303 0.34919 0.35452 0.35747 0.36167 0.36604 0.36967 0.37721 0.38520 0.39096 0.39210 0.39477 0.40163 0.40539 0.41070 0.41646 0.42113 0.42575 0.43004 0.43955 0.45393 0.46574 0.47226 0.47824 0.48409 0.49141 0.51251 0.52131 0.52720 0.55255 0.56032 0.56310 0.57258 0.59174 0.59828 0.60259 0.61645 0.62206 0.62825 0.64012 0.65586 0.66389 0.67704 0.69067 0.71006 0.72778 0.73164 0.74399 0.74899 0.77403 0.80753 0.81803 0.84370 0.85484 0.86617 0.87718 0.88315 0.89445 0.90939 0.92561 0.93284 0.94590 0.95292 0.95991 0.96821 0.98651 0.99412 1.00133 1.01663 1.02132 1.03976 1.06570 1.06880 1.08555 1.09219 1.10944 1.13292 1.14677 1.15512 1.16296 1.17099 1.18181 1.19360 1.21548 1.23647 1.24829 1.25294 1.33327 1.36135 1.39883 1.43146 1.44489 1.45513 1.51515 1.75377 1.92376 5.13005 5.15101 5.27266 7.46444 22.29268 22.35147 22.43537 22.45522 22.49120 22.50337 22.52020 22.55283 22.58099 22.58698 22.59797 22.63889 22.64103 22.66179 22.71787 22.75943 31.47865 31.51164 31.52569 31.55354 41.52195 52.98860 191.72202 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 S F O N N 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 0.278184 -0.200235 -0.267844 -0.203886 -0.048500 -0.032998 -0.005800 -0.039416 -0.467801 -0.466375 -0.301730 0.131209 -0.204086 0.107750 -0.348087 -0.386478 -0.779887 0.315197 0.172949 -0.318210 -0.359353 -0.235784 -0.198396 0.277764 0.230759 0.292950 0.240749 0.245019 0.227917 0.224433 0.294168 0.247780 0.308418 0.297767 0.247625 0.256258 0.232215 0.235755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S F O N N N N C C C C C C C C C C C C C C C C 0.278184 -0.200235 -0.267844 -0.203886 -0.048500 -0.032998 -0.005800 0.238348 0.055908 0.019393 0.150620 0.131209 0.090082 0.107750 -0.348087 -0.138698 -0.173702 0.315197 0.172949 -0.070585 -0.103094 -0.003569 0.037359 0.00000 -9.73347117e-01 4.36787250e-01 -1.54299854e-01 3.61114196e+02 -1.16611560e+01 1.79722163e+02 2.56493265e+00 -2.72878157e+00 1.53412462e+02 -22.0869 -0.0014 -0.0007 -0.0003 0.6847 3.7481 6.9926 14.7910 24.1877 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 -13.0234 9.1257 23.7385 36.7160 39.5421 65.6394 89.7408 105.8658 134.7389 141.5269 170.6406 190.7396 216.0840 249.2942 271.6989 285.0343 291.4416 301.9604 379.1858 403.8371 421.3564 458.9769 507.4700 527.3749 537.0784 548.9115 572.5499 578.8794 606.3959 624.1691 637.6348 650.2011 662.0433 679.7457 733.7458 754.8381 761.8336 767.6446 791.6950 811.3335 828.1487 831.4264 861.7063 861.9049 869.1089 886.3695 890.0151 907.4984 916.6889 919.1037 938.8197 945.2575 982.6843 1028.0955 1029.7171 1043.1883 1068.6017 1074.8243 1105.8640 1120.4823 1135.6863 1154.4907 1160.2520 1170.2121 1172.0598 1181.9159 1183.5596 1218.3784 1226.1924 1250.8894 1257.1871 1280.2475 1281.8944 1287.1582 1301.9186 1307.2666 1318.8528 1332.0583 1343.8979 1363.2569 1386.1037 1391.4456 1432.2607 1437.1529 1443.0287 1471.0447 1477.1043 1480.0068 1493.3630 1507.7271 1538.3523 1588.5338 1621.5874 3013.1154 3026.0009 3027.8808 3059.6125 3063.7833 3076.1295 3098.8063 3113.0585 3135.1789 3142.7161 3147.1124 3165.0455 3169.0224 3180.2415 3260.2771 3.9164 6.5058 6.3860 5.7478 5.1576 5.8161 4.0255 6.7373 3.7201 6.9722 6.4050 3.7334 5.1111 4.8331 3.0986 4.9365 5.9166 8.2646 3.3645 6.6452 5.2901 3.9330 5.7827 5.0026 4.6233 6.3301 3.9043 5.5551 3.2454 7.6787 5.5334 5.3141 5.9428 6.0328 4.6589 2.9606 4.5489 1.4809 8.2302 9.9258 2.9058 4.3241 1.4500 1.4046 2.4754 1.9018 1.6980 3.4317 2.8112 1.4331 2.5730 1.3814 1.3216 3.7927 2.0691 2.1791 2.6552 1.9653 3.3554 2.3032 1.1556 1.4833 1.5747 1.0774 2.2244 2.4333 2.4585 1.3458 2.2588 1.4343 1.5978 2.3685 1.4622 8.3871 3.9558 1.4239 1.2610 1.5000 1.5099 3.9398 8.2091 1.5822 3.8455 1.6440 1.4130 1.0913 1.0938 2.7662 1.0999 8.5486 10.5777 6.5687 7.5441 1.0578 1.0664 1.0623 1.0884 1.0584 1.1066 1.1042 1.1035 1.0869 1.1076 1.0906 1.0957 1.0921 1.0991 1.0983 0.0004 0.0003 0.0021 0.0046 0.0048 0.0148 0.0191 0.0445 0.0398 0.0823 0.1099 0.0800 0.1406 0.1770 0.1348 0.2363 0.2961 0.4440 0.2850 0.6385 0.5534 0.4882 0.8774 0.8198 0.7857 1.1237 0.7541 1.0968 0.7031 1.7625 1.3255 1.3237 1.5347 1.6423 1.4778 0.9939 1.5555 0.5142 3.0393 3.8496 1.1742 1.7611 0.6344 0.6148 1.1016 0.8803 0.7925 1.6652 1.3918 0.7133 1.3361 0.7272 0.7519 2.3619 1.2926 1.3972 1.7864 1.3377 2.4177 1.7037 0.8782 1.1648 1.2490 0.8692 1.8004 2.0027 2.0291 1.1770 2.0010 1.3223 1.4879 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