Gaussian 09 GINC-KIMIK2019 CBGUSER 000224621 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.26369999999986 0 1 AuxInfo=1/0/N:21,19,20,17,18,11,12,14,15,4,5,6,7,9,10,16,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.1/rA:40S1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s10;s10;;s11s13;s12s13;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4320.inp" -scrdir="/scratch/" chk=000224621.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 000224621 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 8 6 7 4 5 8 6 22 23 7 24 25 26 27 28 29 9 10 30 31 11 12 14 32 15 33 14 15 16 34 35 17 18 19 36 20 37 21 38 21 39 40 1.672 1.4387 1.4436 1.4892 1.4917 1.3511 1.5395 1.1099 1.1167 1.5356 1.1142 1.119 1.1058 1.1041 1.1044 1.1056 1.5045 1.5053 1.1239 1.1119 1.4027 1.4036 1.3965 1.0881 1.3946 1.0928 1.4032 1.4047 1.4792 1.0897 1.0903 1.404 1.404 1.3972 1.0888 1.3972 1.0886 1.3987 1.0889 1.3987 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 1 1 3 8 8 8 10 10 30 9 9 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 21 21 21 7 5 8 8 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 3 9 9 10 30 31 30 31 31 11 12 12 14 32 32 15 33 33 15 16 16 13 34 34 13 35 35 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 112.8268 112.0761 124.9293 122.8773 109.4085 112.0712 108.3632 110.6232 110.0181 106.2827 109.3174 108.3051 111.7431 110.7299 110.2235 106.4828 110.4765 102.4443 109.3183 111.9395 112.0856 110.1436 110.6026 109.2805 102.2759 112.1427 112.0292 110.056 120.8029 118.1617 121.0353 113.7382 109.0141 110.2887 107.7076 111.8461 103.6891 120.0419 120.2915 119.6486 120.1465 120.4299 119.4186 120.166 119.9157 119.9161 119.4687 120.2699 120.261 120.277 119.916 119.8068 120.2878 119.9045 119.8043 120.1304 120.1311 119.7385 119.9799 119.9058 120.112 119.9794 119.9233 120.0966 120.2031 119.8383 119.9586 120.2032 119.8434 119.9534 119.8956 120.0526 120.0518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 1 3 3 3 8 8 30 30 31 31 9 9 12 12 9 9 11 11 10 10 32 32 10 10 33 33 15 15 16 16 14 14 16 16 14 14 15 15 13 13 18 18 13 13 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 39 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 26 27 5 28 29 6 22 23 6 22 23 7 24 25 7 24 25 1 9 1 9 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 10 30 31 10 30 31 11 12 11 12 11 12 14 32 14 32 15 33 15 33 13 34 13 34 13 35 13 35 11 34 11 34 12 35 12 35 17 18 17 18 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -58.6515 -178.0464 65.142 58.7519 -65.1725 178.2163 -55.5576 -178.6391 64.4005 120.5874 -2.4941 -119.4545 55.5387 -65.1941 177.8259 -120.6981 118.5691 1.5891 -177.6346 2.4999 -1.889 178.2455 55.7027 169.1806 -66.4794 179.6389 -66.8832 57.4569 -63.2351 50.2428 174.5828 -55.6073 66.6564 -169.007 63.6359 -174.1004 -49.7638 -178.8011 -56.5373 67.7993 -113.3737 6.8243 120.0444 66.4952 -173.3067 -60.0867 -133.9868 47.5615 105.0809 -73.3708 -8.2255 173.3228 -179.0025 0.1795 -0.5409 178.6411 179.2793 -0.1774 0.8216 -178.6351 -0.1148 -179.9392 -179.305 0.8705 -0.4471 -179.7735 179.0096 -0.3168 0.4902 -179.6851 -179.719 0.1056 -0.2093 179.1178 180.0 -0.673 -56.6699 123.3602 123.1191 -56.8507 -179.9476 -0.4877 0.0224 179.4823 -179.8951 -0.1901 0.1349 179.8399 -0.148 179.7677 -179.6068 0.3089 -0.1674 179.8696 -179.8719 0.1651 0.1161 -179.9526 -179.7995 0.1318 0.042 -179.8892 -179.995 0.0738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 11969 LenP2D= 37635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.46D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00579 0.00636 0.00712 0.00765 0.00986 0.01497 0.01561 0.01724 0.01732 0.02028 0.02046 0.02062 0.02077 0.02084 0.02086 0.02095 0.02101 0.02104 0.02106 0.02107 0.02113 0.02114 0.02116 0.02118 0.02219 0.03113 0.03309 0.04265 0.04894 0.05000 0.05094 0.05433 0.05679 0.06187 0.06291 0.06339 0.08851 0.08944 0.09032 0.09431 0.10251 0.10866 0.11629 0.11803 0.13284 0.13448 0.14491 0.15989 0.15992 0.15995 0.15998 0.15999 0.16000 0.16002 0.16052 0.16583 0.16890 0.21595 0.22001 0.22001 0.22051 0.22428 0.23004 0.23121 0.23849 0.24987 0.25004 0.25012 0.25206 0.25450 0.27480 0.28698 0.31060 0.31408 0.31671 0.31888 0.32140 0.32172 0.32266 0.32431 0.32601 0.32828 0.33071 0.33133 0.33224 0.33307 0.34496 0.34777 0.34855 0.34905 0.34938 0.34952 0.34983 0.35013 0.35021 0.35113 0.37145 0.38416 0.38746 0.41509 0.41581 0.41603 0.41723 0.44995 0.45112 0.45187 0.45490 0.45552 0.45898 0.46183 0.47135 0.52789 0.56427 RFO step: Lambda=-5.07976282D-08. 1 2 0.00105822 0.00000080 0.00000062 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.26008 2.77527 2.78864 2.80677 2.80635 2.59762 2.91872 2.07579 2.09393 2.90875 2.09351 2.08612 2.08340 2.10171 2.09929 2.08200 2.89653 2.89585 2.08444 2.09453 2.67814 2.67994 2.66537 2.07487 2.66247 2.07185 2.68588 2.68874 2.81852 2.07098 2.07099 2.68864 2.68852 2.66673 2.07126 2.66667 2.07103 2.67278 2.07088 2.67263 2.07087 2.07034 1.91800 1.95277 2.19365 2.13670 1.91718 1.93837 1.89084 1.92906 1.90749 1.87993 1.91707 1.89265 1.88494 1.91801 1.94486 1.90528 1.94206 1.84407 1.92012 1.92916 1.91647 1.91074 1.94416 1.91683 1.84078 1.91655 1.93275 1.91141 2.15286 2.07532 2.05480 1.99599 1.84371 1.93452 1.90931 1.91424 1.85992 2.10737 2.11259 2.06264 2.11273 2.08737 2.08308 2.10757 2.08079 2.09469 2.05195 2.11560 2.11563 2.11304 2.08278 2.08689 2.11843 2.07937 2.08483 2.11229 2.11072 2.06017 2.11211 2.08655 2.08400 2.11229 2.08642 2.08407 2.09951 2.08903 2.09459 2.09942 2.08900 2.09472 2.08286 2.10011 2.10022 -1.01628 -3.11068 1.11170 1.01763 -1.10958 3.11550 -0.97031 -3.10972 1.11217 2.18377 0.04436 -2.01694 0.97038 -1.12592 3.09469 -2.18322 2.00366 -0.05892 3.13379 0.01430 0.00592 -3.11357 0.99177 3.03502 -1.13831 3.13668 -1.10326 1.00659 -1.08048 0.96277 3.07262 -0.98985 1.13753 -3.03260 1.09097 -3.06483 -0.95177 -3.07795 -0.95057 1.16249 -1.88095 0.21958 2.22750 1.23955 -2.94311 -0.93519 -2.43012 0.74896 1.78945 -1.31465 -0.24466 2.93442 -3.10702 0.03507 -0.00186 3.14023 3.10712 -0.01685 0.00208 -3.12189 -0.00101 -3.10945 3.14008 0.03164 0.00058 -3.10481 3.12440 0.01901 0.00359 3.11195 -3.13847 -0.03011 -0.00338 3.10190 3.13868 -0.03923 -0.57332 2.56841 2.56779 -0.57367 3.14053 -0.03582 -0.00119 3.10564 3.14070 -0.03190 -0.00077 3.10982 0.00197 3.13199 -3.10492 0.02511 0.00196 3.13360 -3.10867 0.02297 -0.00076 3.14004 -3.13074 0.01005 -0.00118 3.14121 -3.13279 0.00960 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 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0.00057 0.00059 0.00071 0.00059 0.00071 -0.00008 -0.00007 -0.00020 -0.00019 0.00004 -0.00004 0.00015 0.00008 0.00013 0.00002 0.00012 0.00001 -0.00004 -0.00003 0.00004 0.00005 -0.00001 0.00010 -0.00010 0.00002 -0.00004 -0.00005 0.00005 0.00004 -0.00032 -0.00038 -0.00041 -0.00047 -0.00004 -0.00002 0.00001 0.00004 0.00004 0.00005 -0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00002 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00006 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00005 -0.00001 0.00003 -0.00005 0.00010 -0.00004 0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00005 -0.00001 -0.00003 -0.00006 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 -0.00003 0.00001 0.00011 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00024 0.00005 -0.00014 0.00008 0.00007 -0.00002 0.00015 -0.00043 0.00017 0.00007 0.00009 -0.00002 0.00001 -0.00007 -0.00006 0.00006 0.00011 -0.00010 -0.00005 -0.00002 -0.00002 0.00007 -0.00004 -0.00003 -0.00006 0.00010 -0.00002 0.00005 0.00010 -0.00018 0.00008 -0.00015 -0.00008 -0.00005 0.00004 0.00014 0.00011 -0.00002 -0.00008 0.00010 -0.00003 -0.00006 0.00008 -0.00005 -0.00010 0.00014 0.00012 -0.00006 -0.00007 -0.00008 0.00020 -0.00012 -0.00007 0.00020 -0.00014 -0.00007 -0.00005 0.00013 -0.00008 -0.00011 0.00019 -0.00007 -0.00011 0.00018 -0.00004 0.00011 -0.00007 -0.00004 0.00011 -0.00007 0.00011 -0.00006 -0.00005 -0.00022 -0.00020 -0.00020 0.00031 0.00022 0.00022 0.00047 0.00098 0.00081 0.00189 0.00239 0.00222 -0.00029 -0.00025 -0.00032 -0.00166 -0.00162 -0.00168 -0.00071 -0.00052 0.00085 0.00104 -0.00008 -0.00015 -0.00009 -0.00034 -0.00041 -0.00035 -0.00040 -0.00047 -0.00041 -0.00015 -0.00015 -0.00003 -0.00016 -0.00016 -0.00004 -0.00018 -0.00017 -0.00006 0.00023 0.00013 0.00020 0.00006 -0.00004 0.00002 0.00070 0.00075 0.00087 0.00093 0.00063 0.00069 -0.00005 -0.00001 -0.00011 -0.00007 0.00004 -0.00003 0.00009 0.00003 0.00007 0.00009 0.00003 0.00005 -0.00004 0.00003 0.00002 0.00008 -0.00002 -0.00003 -0.00010 -0.00011 0.00000 -0.00006 0.00008 0.00002 -0.00005 -0.00007 -0.00013 -0.00015 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00006 0.00000 -0.00001 0.00004 0.00002 0.00002 -0.00002 0.00006 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 3.26014 2.77527 2.78866 2.80672 2.80644 2.59757 2.91878 2.07581 2.09393 2.90874 2.09351 2.08611 2.08339 2.10171 2.09928 2.08200 2.89659 2.89590 2.08443 2.09450 2.67808 2.67994 2.66537 2.07484 2.66241 2.07184 2.68585 2.68875 2.81862 2.07096 2.07097 2.68863 2.68851 2.66670 2.07123 2.66664 2.07101 2.67274 2.07086 2.67260 2.07085 2.07034 1.91777 1.95282 2.19350 2.13678 1.91725 1.93835 1.89098 1.92863 1.90766 1.88000 1.91715 1.89264 1.88495 1.91795 1.94479 1.90534 1.94217 1.84397 1.92008 1.92913 1.91645 1.91081 1.94413 1.91680 1.84071 1.91665 1.93272 1.91146 2.15296 2.07514 2.05488 1.99584 1.84363 1.93448 1.90935 1.91438 1.86003 2.10735 2.11250 2.06274 2.11271 2.08732 2.08316 2.10752 2.08069 2.09484 2.05208 2.11555 2.11556 2.11296 2.08298 2.08678 2.11836 2.07957 2.08469 2.11222 2.11067 2.06029 2.11203 2.08645 2.08419 2.11222 2.08631 2.08425 2.09948 2.08913 2.09452 2.09938 2.08911 2.09465 2.08297 2.10005 2.10017 -1.01650 -3.11088 1.11149 1.01794 -1.10936 3.11572 -0.96984 -3.10874 1.11297 2.18566 0.04675 -2.01472 0.97009 -1.12617 3.09437 -2.18488 2.00204 -0.06060 3.13308 0.01378 0.00677 -3.11253 0.99169 3.03488 -1.13840 3.13633 -1.10367 1.00624 -1.08088 0.96230 3.07221 -0.99000 1.13739 -3.03263 1.09081 -3.06498 -0.95181 -3.07813 -0.95074 1.16243 -1.88072 0.21971 2.22770 1.23961 -2.94315 -0.93516 -2.42942 0.74971 1.79033 -1.31372 -0.24402 2.93511 -3.10707 0.03506 -0.00197 3.14016 3.10716 -0.01687 0.00217 -3.12186 -0.00094 -3.10936 3.14011 0.03170 0.00053 -3.10479 3.12442 0.01910 0.00357 3.11192 -3.13857 -0.03022 -0.00338 3.10184 3.13876 -0.03920 -0.57337 2.56834 2.56765 -0.57383 3.14053 -0.03586 -0.00118 3.10562 3.14069 -0.03194 -0.00079 3.10976 0.00197 3.13198 -3.10488 0.02513 0.00198 3.13358 -3.10861 0.02299 -0.00077 3.14003 -3.13074 0.01005 -0.00118 3.14121 -3.13276 0.00964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.004700 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043910e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 8 6 7 4 5 8 6 22 23 7 24 25 26 27 28 29 9 10 30 31 11 12 14 32 15 33 14 15 16 34 35 17 18 19 36 20 37 21 38 21 39 40 1.7252 1.4686 1.4757 1.4853 1.4851 1.3746 1.5445 1.0985 1.1081 1.5392 1.1078 1.1039 1.1025 1.1122 1.1109 1.1017 1.5328 1.5324 1.103 1.1084 1.4172 1.4182 1.4105 1.098 1.4089 1.0964 1.4213 1.4228 1.4915 1.0959 1.0959 1.4228 1.4227 1.4112 1.0961 1.4111 1.0959 1.4144 1.0959 1.4143 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 1 1 3 8 8 8 10 10 30 9 9 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 21 21 21 7 5 8 8 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 3 9 9 10 30 31 30 31 31 11 12 12 14 32 32 15 33 33 15 16 16 13 34 34 13 35 35 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 109.8936 111.8854 125.6867 122.4239 109.8464 111.0602 108.337 110.5272 109.291 107.7119 109.8399 108.4411 107.9992 109.8941 111.4321 109.1647 111.2716 105.6573 110.0149 110.5326 109.8059 109.4774 111.3924 109.8263 105.4689 109.81 110.7383 109.5159 123.3498 118.9072 117.7312 114.3616 105.6371 110.8399 109.3953 109.678 106.5654 120.7435 121.0423 118.1806 121.0508 119.5976 119.3516 120.7547 119.2205 120.017 117.5683 121.2152 121.2165 121.0684 119.3344 119.5702 121.3769 119.1392 119.4517 121.0255 120.9356 118.0389 121.0152 119.5507 119.4044 121.0253 119.5429 119.4083 120.2933 119.6923 120.0111 120.2881 119.6908 120.0186 119.339 120.3273 120.3337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 1 3 3 3 8 8 30 30 31 31 9 9 12 12 9 9 11 11 10 10 32 32 10 10 33 33 15 15 16 16 14 14 16 16 14 14 15 15 13 13 18 18 13 13 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 26 27 5 28 29 6 22 23 6 22 23 7 24 25 7 24 25 1 9 1 9 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 10 30 31 10 30 31 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.26369999999986 AuxInfo=1/0/N:21,19,20,17,18,11,12,14,15,4,5,6,7,9,10,16,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.1/rA:40S1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s10;s10;;s11s13;s12s13;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.103502 0.000000 2.633439 2.845232 0.000000 4.052233 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5.041464 5.430898 5.297952 5.960926 6.476368 7.608211 7.751867 8.214024 8.375674 5.040886 5.587858 5.001508 2.491108 4.344192 0.000000 8.720216 9.865831 7.974892 7.465895 9.234345 8.723756 10.244655 7.620094 6.463421 5.056293 4.064649 5.032841 2.751587 2.771684 4.059668 2.182621 1.096062 3.436138 2.170613 3.914843 3.438628 6.636790 7.252737 9.100314 9.723626 8.662092 9.073093 10.592377 11.151646 6.753873 6.666501 4.553830 6.036003 2.286816 4.557101 0.000000 7.594395 8.635745 6.839164 6.641386 7.536101 8.058628 8.791302 6.801507 6.472958 5.047054 5.024308 4.056622 2.749431 4.056979 2.768261 2.182381 3.436035 1.095944 3.914642 2.170530 3.438445 6.414289 5.951682 6.954154 7.932711 8.174479 8.786470 9.485468 9.379824 6.992853 7.130690 6.030178 4.556258 4.559638 2.286240 4.347797 0.000000 10.939845 11.884142 10.152339 9.590219 11.295021 10.832604 12.333886 9.894816 8.851384 7.382435 6.465206 7.117677 4.709186 5.092137 5.898349 3.454721 2.173562 3.914865 1.095863 3.436819 2.179876 8.851618 9.194904 10.998657 11.805820 10.666986 11.300912 12.795629 13.162570 9.161428 9.102581 6.977588 8.031766 4.559478 6.035614 2.492252 5.010498 0.000000 10.059850 10.903754 9.294805 8.978142 9.963889 10.323043 11.169515 9.280255 8.858207 7.376172 7.112358 6.459489 4.708017 5.896708 5.090175 3.454712 3.915036 2.173515 3.436886 1.095859 2.179880 8.699879 8.225864 9.312656 10.384976 10.298004 11.088076 11.906784 11.713581 9.333505 9.451527 8.026642 6.980049 6.038762 4.557646 5.010694 2.492180 4.346153 0.000000 11.517590 12.350903 10.718823 10.238845 11.620668 11.535898 12.749860 10.598704 9.851637 8.319719 7.688419 7.688189 5.444797 6.300332 6.300264 3.953304 3.444229 3.444137 2.183028 2.183024 1.095578 9.725019 9.616480 11.106592 12.103101 11.392801 12.188201 13.381921 13.425090 10.248546 10.280934 8.417130 8.420995 6.051216 6.048395 4.343004 4.342936 2.515710 2.515857 0.000000 0.5899173 0.1117981 0.1058225 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= 241 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 11870 LenP2D= 37239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 240 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1223.88820431961 -1223.98508309846 -0.096878778850 -1224.12670136131 -0.141618262848 -1224.12843553684 -0.001734175527 -1224.14112837616 -0.012692839322 -1224.14305049985 -0.001922123688 -1224.14316952011 -0.000119020267 -1224.14317916810 -0.000009647983 -1224.14304232232 0.000136845776 -1224.14304202062 0.000000301706 -1224.14304283352 -0.000000812899 -1224.14304306981 -0.000000236295 -1224.14304311804 -0.000000048232 -1224.14304311961 -0.000000001564 -1224.14304312001 -0.000000000398 -1224.14304312006 -0.000000000060 -1224.14304312008 -0.000000000019 -1224.14304312 17 1.219679997652e+03 -6.203867510993e+03 2.091734319568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.16297293e-01 -5.52530823e-01 1.25904353e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009894822 0.017111785 -0.036388398 -0.007496040 -0.017697149 0.008742273 -0.003656591 -0.017260699 0.015319131 0.008404715 0.000877078 0.003456504 -0.001717296 -0.003055794 -0.011673718 0.004755573 -0.006373248 0.007710494 -0.003192872 -0.008098830 -0.005055601 -0.001193729 0.006411713 -0.001126452 -0.001204475 0.021270142 0.006621245 -0.004682521 0.002124375 0.004905651 0.000870310 0.001286790 0.002654725 -0.003602599 -0.000927510 -0.008105371 0.008974888 -0.003876230 0.001000070 0.003247680 0.003890818 0.006552696 0.001138873 -0.004323641 -0.005291514 -0.009070439 0.003595756 -0.001006435 0.000241532 0.004798515 0.004379027 -0.001988749 -0.003841738 -0.004456263 0.007551100 0.006228081 0.004190192 0.001920775 -0.010067484 -0.003156235 0.010005183 -0.003975839 0.001176211 -0.004741009 -0.001717574 -0.005383383 -0.004549813 0.003378838 0.000683907 -0.002015762 0.002249104 0.004270746 0.006673718 0.002476656 0.010991898 0.004577605 0.006385550 0.001149485 0.001849440 0.006693339 0.001401206 -0.000789305 0.005054394 -0.003925667 0.000183958 0.005211590 -0.006171584 -0.005724925 -0.012856942 0.001185750 0.002676263 -0.003850454 0.001237882 -0.004259724 0.002209671 0.004223685 -0.002307567 0.000297990 -0.001500591 0.002522217 -0.000812484 0.003460256 0.002631323 -0.001115057 -0.002438362 -0.001464381 0.004457694 0.000569964 -0.004114938 -0.002372244 -0.001266248 0.003659775 0.002776946 0.001477372 0.000984037 -0.004655613 -0.000971097 0.004798590 -0.001908294 0.000556549 0.036388398 0.006776451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.15824882272 -1224.15827783625 -0.000029013529 -1224.15827778928 0.000000046969 -1224.15827798974 -0.000000200461 -1224.15827802825 -0.000000038512 -1224.15827803472 -0.000000006473 -1224.15827803504 -0.000000000316 -1224.15827803508 -0.000000000037 -1224.15827803509 -0.000000000011 -1224.15827804 9 1.218831516692e+03 -6.156231358388e+03 2.068330950371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.028227 -18.776293 -14.058163 -9.984778 -9.961205 -9.955958 -9.953578 -9.940331 -9.925966 -9.922273 -9.921621 -9.919986 -9.913927 -9.912359 -9.910648 -9.910543 -9.910324 -9.909903 -9.909166 -9.909023 -9.907817 -7.630159 -5.653606 -5.647235 -5.640551 -0.952153 -0.892684 -0.795232 -0.776396 -0.739617 -0.724905 -0.708266 -0.683884 -0.675979 -0.672248 -0.639505 -0.629140 -0.602027 -0.565327 -0.565265 -0.555878 -0.537929 -0.521527 -0.505418 -0.480718 -0.455432 -0.444369 -0.442028 -0.438830 -0.432988 -0.425622 -0.419180 -0.406808 -0.396863 -0.394153 -0.382946 -0.381898 -0.380667 -0.373896 -0.369696 -0.363940 -0.344143 -0.339574 -0.337934 -0.332338 -0.316973 -0.314354 -0.306281 -0.300456 -0.295317 -0.292598 -0.272881 -0.250131 -0.233625 -0.230042 -0.223835 -0.204572 -0.190968 -0.169596 -0.067952 -0.061641 -0.047131 -0.039835 -0.014073 0.036194 0.063080 0.067915 0.075329 0.079650 0.085741 0.093075 0.097705 0.102873 0.105833 0.112031 0.118072 0.126329 0.128368 0.135848 0.138639 0.138702 0.140665 0.143847 0.150544 0.159688 0.161847 0.167749 0.174526 0.178551 0.179627 0.188292 0.196981 0.200081 0.204287 0.206683 0.211321 0.211963 0.216227 0.227363 0.234993 0.252678 0.259819 0.264201 0.272321 0.276714 0.281645 0.289267 0.295309 0.297692 0.303892 0.310487 0.314196 0.324470 0.327512 0.333146 0.339418 0.347198 0.347235 0.348434 0.358365 0.363273 0.368343 0.368508 0.375028 0.377714 0.381214 0.388015 0.390019 0.394943 0.398849 0.408034 0.419537 0.422367 0.428242 0.433246 0.440335 0.442279 0.458430 0.463208 0.466038 0.473425 0.477362 0.489991 0.493126 0.496855 0.516667 0.536274 0.537015 0.555116 0.563723 0.589581 0.598964 0.606287 0.615498 0.624809 0.626927 0.635450 0.639393 0.651845 0.658591 0.675958 0.684669 0.700540 0.715583 0.743222 0.765995 0.784035 0.791592 0.823064 0.849378 0.863165 0.885082 0.895480 0.908785 0.915237 0.921339 0.928401 0.938486 0.957079 0.969881 0.980256 0.989546 0.994861 1.001084 1.025056 1.037063 1.041765 1.051259 1.061473 1.076190 1.097072 1.118514 1.123313 1.139340 1.154925 1.165826 1.175003 1.189670 1.204313 1.207868 1.247360 1.254162 1.296788 1.311994 1.376182 1.413221 1.425005 1.479830 1.488092 1.492914 1.683413 5.161240 5.196674 5.217494 7.429757 22.276155 22.429028 22.443413 22.487985 22.532382 22.537557 22.551285 22.575107 22.587741 22.598357 22.627366 22.640016 22.670183 22.675659 22.709002 22.727347 22.768792 22.791305 31.485396 41.503594 191.667449 121.096147 29.118215 22.046574 15.958608 15.958499 15.958654 15.956708 15.956596 15.955706 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74103 1.22738 0.97739 1.00952 1.05720 0.89987 1.80110 1.80499 1.78995 0.21178 0.21099 0.21333 0.71466 0.76853 0.57749 0.81597 0.87667 0.35985 1.13243 0.85934 0.95106 0.90059 1.22193 1.15350 1.02443 0.39227 0.37012 0.23252 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C C C H H H H H H H H H H H H H H H H H H H -0.057685 -0.238181 -0.036641 -0.374869 -0.358010 -0.302095 -0.302182 -0.249753 -0.593929 0.499285 -0.464733 -0.379513 0.345563 -0.399341 -0.395517 0.342195 -0.396769 -0.396441 -0.235686 -0.235446 -0.241751 0.251202 0.242716 0.232525 0.259268 0.227575 0.194221 0.206886 0.228631 0.282963 0.219349 0.230798 0.258621 0.238417 0.240367 0.237396 0.238138 0.225914 0.226176 0.230335 0.00000 4.45778302e-01 -4.64900694e-01 1.32506560e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1331 -1.1817 3.3680 3.7448 -127.3693 -134.2186 -135.8634 -1.2434 -4.9553 16.2915 5.1144 -1.7348 -3.3796 -1.2434 -4.9553 16.2915 219.4146 -55.9645 95.5980 73.7646 -36.6982 45.7144 74.7613 -27.8109 21.8398 -27.1373 -10647.7979 -1297.9686 -1506.3288 1.9560 -278.8386 153.2334 231.0546 -725.2491 231.5576 -2132.3192 -2210.8450 -482.6011 350.3351 -211.7027 147.2537 0 -1224.158278 7.05E-9 1.675E-5 3.8024491,-1.2897753,-2.5126738,-0.9244445,-3.6841423,12.1123004 C01 [X(C18H19N1O1S1)] 0.4457783 -0.4649007 1.3250656 @ 0.000009257 0.000021438 -0.000005477 0.000003172 -0.000028290 0.000029770 0.000010082 0.000041708 0.000001929 0.000024228 -0.000018656 -0.000052195 0.000004864 -0.000034942 -0.000011140 -0.000015917 0.000034416 0.000000023 -0.000008528 0.000036134 -0.000026526 -0.000015801 -0.000055882 0.000046596 0.000013020 0.000034857 0.000010280 0.000025793 -0.000017961 0.000020221 -0.000010302 -0.000005124 -0.000012557 0.000029348 -0.000001970 -0.000011930 -0.000038881 0.000018164 0.000012136 0.000005715 0.000007155 0.000012053 -0.000031214 -0.000003600 -0.000024823 0.000038823 -0.000012998 0.000000832 0.000012197 0.000009742 0.000017560 0.000009506 -0.000017250 -0.000015496 -0.000006217 -0.000001498 -0.000004853 -0.000007503 0.000005158 -0.000003221 -0.000024794 0.000010972 -0.000002314 -0.000013740 0.000012482 0.000017531 0.000007777 0.000002570 -0.000000602 -0.000001140 -0.000000475 0.000010510 -0.000010213 0.000002085 0.000006487 -0.000005161 -0.000013450 -0.000007690 -0.000001893 -0.000002390 -0.000002426 0.000001995 -0.000006067 0.000009497 0.000002036 -0.000007579 0.000011620 -0.000002609 -0.000007138 -0.000010087 -0.000006770 -0.000000375 -0.000009695 -0.000000777 -0.000000863 -0.000011209 -0.000010848 0.000005413 0.000008733 0.000007971 -0.000011109 -0.000011665 0.000010745 0.000003200 0.000013940 -0.000009474 -0.000007070 -0.000012163 -0.000004852 0.000011911 0.000009124 0.000003453 -0.000010101 -0.000006689 0.000007450 0.000006446 0.000005947 -0.000000798 0.000000938 -0.000002033 278.26369999999986 AuxInfo=1/0/N:21,19,20,17,18,11,12,14,15,4,5,6,7,9,10,16,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.1/rA:40S1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s10;s10;;s11s13;s12s13;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000224621 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.26369999999986 0 1 AuxInfo=1/0/N:21,19,20,17,18,11,12,14,15,4,5,6,7,9,10,16,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.1/rA:40S1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s10;s10;;s11s13;s12s13;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8669.inp" -scrdir="/scratch/" chk=000224621-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 000224621 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000367 0.000068 0.070464 0.027133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.838455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1644.9105992917 256 592 256 79 79 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.26369999999986 AuxInfo=1/0/N:21,19,20,17,18,11,12,14,15,4,5,6,7,9,10,16,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.1/rA:40S1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s10;s10;;s11s13;s12s13;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.293449 0.000000 2.733691 2.897714 0.000000 4.145051 2.487608 1.485276 0.000000 3.124903 2.490769 1.485054 2.460854 0.000000 5.054577 1.468612 2.479766 1.544520 2.883940 0.000000 4.271588 1.475682 2.475128 2.881017 1.539242 2.410259 0.000000 1.725161 4.195052 1.374601 2.545111 2.506786 3.623260 3.592549 0.000000 2.807500 5.095679 2.489936 2.958161 3.889750 4.125440 4.819755 1.532780 0.000000 3.809103 5.705941 3.192136 3.277208 4.559324 4.695995 5.643199 2.575945 1.532416 0.000000 5.164866 6.230609 4.161387 3.756903 5.574996 5.023416 6.465727 3.789035 2.564600 1.417212 0.000000 3.863330 6.265337 3.649207 3.971414 4.735947 5.500137 6.059172 3.054114 2.569207 1.418166 2.432692 0.000000 6.300874 7.642760 5.544768 5.256087 6.682680 6.692762 7.836326 5.246161 4.406911 2.874931 2.465477 2.469200 0.000000 6.248156 7.176811 5.234807 4.732625 6.542001 6.032346 7.504258 4.960319 3.866454 2.461694 1.410454 2.814762 1.421307 0.000000 5.220969 7.204555 4.834527 4.901658 5.840772 6.432153 7.154440 4.421103 3.865942 2.457586 2.808182 1.408916 1.422821 2.432357 0.000000 7.698800 8.849025 6.921140 6.548396 7.970299 7.942415 9.122779 6.697788 5.898371 4.366422 3.835067 3.837179 1.491495 2.538097 2.539421 0.000000 8.785789 9.870347 8.006851 7.526976 9.155898 8.841494 10.232664 7.732654 6.739426 5.245071 4.426142 4.958651 2.536988 3.040382 3.772779 1.422767 0.000000 8.173110 9.216911 7.400902 7.093626 8.244740 8.496099 9.454889 7.292699 6.744509 5.240209 4.953205 4.422909 2.535809 3.770638 3.039522 1.422704 2.439543 0.000000 10.093257 11.063422 9.300752 8.789012 10.384652 10.081216 11.467597 9.075378 8.131874 6.625313 5.824022 6.238352 3.834880 4.426248 4.958454 2.466728 1.411173 2.819050 0.000000 9.563968 10.485053 8.784471 8.421297 9.590709 9.780370 10.779362 8.703303 8.136082 6.621470 6.234580 5.820991 3.834136 4.957097 4.425403 2.466768 2.819216 1.411141 2.441502 0.000000 10.449307 11.350612 9.653795 9.194128 10.587190 10.514050 11.723466 9.513298 8.756068 7.224142 6.608694 6.608903 4.349220 5.229506 5.229704 2.857726 2.450605 2.450445 1.414376 1.414296 0.000000 4.405996 3.436679 2.141316 1.098462 3.419908 2.186776 3.877473 2.683861 2.475730 2.643649 2.837979 3.630999 4.649145 3.901955 4.508559 5.975343 6.816694 6.709114 8.121432 8.031981 8.667654 0.000000 4.704661 2.754784 2.114091 1.108060 2.724283 2.178102 3.284911 3.211448 3.649070 3.553653 3.956697 3.939489 4.959894 4.640026 4.622469 6.107416 7.166936 6.475922 8.338932 7.753498 8.605367 1.781856 0.000000 3.805260 2.770576 2.115075 2.732272 1.107838 3.299545 2.181077 3.176750 4.452578 4.784379 5.746509 4.720726 6.481197 6.512203 5.625159 7.642030 8.897044 7.743965 10.041280 9.035097 10.110506 3.735087 2.525964 0.000000 2.507144 3.452061 2.106466 3.399435 1.103926 3.869820 2.197656 2.566405 4.091635 4.895154 6.078159 4.935207 7.119806 7.075694 6.119251 8.428662 9.643084 8.677899 10.881411 10.035516 11.065520 4.231919 3.721741 1.802477 0.000000 6.079702 2.060643 3.437674 2.189865 3.863481 1.102487 3.338011 4.558029 4.840521 5.188489 5.239736 6.028974 6.844330 6.101295 6.788722 7.979483 8.785399 8.539239 9.962784 9.747372 10.408475 2.555873 2.490694 4.082932 4.900855 0.000000 4.966739 2.124111 2.775770 2.187823 3.306684 1.112179 2.694713 3.624736 4.015101 4.872992 5.202993 5.848883 7.158222 6.368322 6.903471 8.485338 9.306956 9.165326 10.602742 10.479330 11.144680 2.514374 3.099125 3.996026 4.098566 1.808345 0.000000 4.134948 2.126912 2.770010 3.302332 2.182283 2.692121 1.110895 3.592061 4.748763 5.821070 6.650699 6.394886 8.272954 7.822311 7.603480 9.636157 10.681638 10.090442 11.973038 11.448825 12.330790 4.115398 3.982123 3.099219 2.505604 3.680444 2.497235 0.000000 4.954095 2.063672 3.434519 3.859829 2.187261 3.334049 1.101745 4.519964 5.837076 6.609654 7.469089 6.887961 8.676274 8.443552 7.931797 9.906497 11.070937 10.118640 12.261744 11.409229 12.423702 4.903607 4.066239 2.494087 2.592002 4.113440 3.678932 1.807119 0.000000 2.715652 6.010387 3.352961 4.019604 4.617445 5.097196 5.567372 2.116023 1.103041 2.165099 3.161817 2.972433 4.868341 4.395560 4.258085 6.331129 7.096362 7.220079 8.486849 8.590364 9.159872 3.555566 4.727195 5.252537 4.588171 5.857030 4.848455 5.357181 6.550801 0.000000 3.589868 4.868731 2.764968 2.830117 4.201330 3.699725 4.806529 2.187855 1.108377 2.172712 2.650214 3.464255 4.894354 4.056271 4.626143 6.359935 7.059855 7.313585 8.462338 8.675506 9.191511 2.135243 3.701679 4.855559 4.559285 4.311029 3.398000 4.614847 5.889140 1.772664 0.000000 5.554989 6.171686 4.395984 3.819305 5.856088 4.825654 6.523045 4.087274 2.766981 2.179708 1.097974 3.431311 3.452828 2.170972 3.906107 4.707856 5.087624 5.893985 6.460446 7.113742 7.363739 2.754341 4.213943 6.160321 6.416176 4.951004 4.836902 6.583872 7.578204 3.343198 2.397688 0.000000 3.137875 6.242825 3.495458 4.195670 4.349655 5.684692 5.791836 2.777803 2.766686 2.175156 3.427057 1.096378 3.458781 3.911029 2.175451 4.713644 5.899874 5.091948 7.118910 6.464182 7.368059 4.095701 4.195889 4.345760 4.329727 6.362570 6.014795 6.118979 6.530661 3.003556 3.819224 4.339065 0.000000 7.253594 7.755219 6.078592 5.385109 7.397945 6.534925 8.237214 5.890407 4.733008 3.446623 2.169091 3.910301 2.181399 1.095918 3.430798 2.754239 2.771787 4.062349 4.064595 5.035261 5.043821 4.481755 5.280764 7.364779 8.006773 6.438995 6.852592 8.544062 9.189026 5.259258 4.727399 2.485728 5.006645 0.000000 5.623002 7.843143 5.482996 5.683719 6.298204 7.220118 7.698409 5.078957 4.733175 3.442395 3.903595 2.165597 2.181480 3.429651 1.095924 2.753822 4.060614 2.771463 5.032751 4.063062 5.041464 5.430898 5.297952 5.960926 6.476368 7.608211 7.751867 8.214024 8.375674 5.040886 5.587858 5.001508 2.491108 4.344192 0.000000 8.720216 9.865830 7.974892 7.465895 9.234345 8.723756 10.244655 7.620094 6.463421 5.056294 4.064649 5.032841 2.751586 2.771684 4.059669 2.182621 1.096061 3.436138 2.170613 3.914843 3.438627 6.636791 7.252737 9.100314 9.723626 8.662092 9.073094 10.592377 11.151647 6.753873 6.666501 4.553830 6.036003 2.286816 4.557101 0.000000 7.594394 8.635744 6.839163 6.641386 7.536101 8.058628 8.791302 6.801507 6.472957 5.047054 5.024308 4.056622 2.749431 4.056979 2.768260 2.182380 3.436034 1.095944 3.914642 2.170530 3.438446 6.414289 5.951682 6.954153 7.932711 8.174479 8.786469 9.485468 9.379823 6.992852 7.130689 6.030177 4.556257 4.559636 2.286240 4.347796 0.000000 10.939845 11.884142 10.152339 9.590220 11.295021 10.832605 12.333887 9.894817 8.851384 7.382435 6.465206 7.117678 4.709186 5.092138 5.898350 3.454721 2.173563 3.914866 1.095864 3.436820 2.179875 8.851618 9.194905 10.998657 11.805821 10.666987 11.300912 12.795629 13.162571 9.161428 9.102581 6.977589 8.031766 4.559478 6.035614 2.492252 5.010499 0.000000 10.059851 10.903754 9.294805 8.978142 9.963889 10.323044 11.169515 9.280256 8.858206 7.376173 7.112358 6.459489 4.708017 5.896708 5.090175 3.454712 3.915036 2.173514 3.436886 1.095859 2.179881 8.699880 8.225865 9.312656 10.384977 10.298005 11.088076 11.906784 11.713581 9.333505 9.451527 8.026643 6.980050 6.038761 4.557646 5.010694 2.492181 4.346153 0.000000 11.517590 12.350903 10.718822 10.238845 11.620667 11.535899 12.749860 10.598704 9.851637 8.319719 7.688419 7.688189 5.444797 6.300333 6.300264 3.953303 3.444229 3.444136 2.183028 2.183024 1.095577 9.725019 9.616481 11.106592 12.103101 11.392801 12.188201 13.381920 13.425089 10.248546 10.280934 8.417130 8.420995 6.051215 6.048395 4.343004 4.342936 2.515710 2.515857 0.000000 C18H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.26369999999986 AuxInfo=1/0/N:21,19,20,17,18,11,12,14,15,4,5,6,7,9,10,16,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.1/rA:40S1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s10;s10;;s11s13;s12s13;s13;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5899172 0.1117981 0.1058225 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= 14196 NPrTT= 71373 LenC2= 11870 LenP2D= 37239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1223.91756136549 -1224.00534565789 -0.087784292396 -1224.13141587187 -0.126070213978 -1224.12437391496 0.007041956902 -1224.14963048351 -0.025256568542 -1224.15792043244 -0.008289948938 -1224.15807771453 -0.000157282087 -1224.15809616704 -0.000018452507 -1224.15809976672 -0.000003599688 -1224.15831304513 -0.000213278404 -1224.15831356719 -0.000000522065 -1224.15831340046 0.000000166738 -1224.15831418214 -0.000000781687 -1224.15831420579 -0.000000023648 -1224.15831421104 -0.000000005245 -1224.15831421138 -0.000000000346 -1224.15831421144 -0.000000000055 -1224.15831421143 0.000000000002 -1224.15831421 18 1.218831545279e+03 -6.156231738782e+03 2.068331279999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588933. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.50D+02 1.60D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.62D+02 2.82D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.68D-01 5.54D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.64D-04 1.42D-03. 87 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 4.41D-08 2.61D-05. 7 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.94D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.36D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 577 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.564 -31.896 177.759 -4.189 -10.042 190.490 488.971 -87.244 362.802 -5.766 -44.112 399.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3618.300S Sat Dec 2 04:18:48 2017 -88.02823 -18.77630 -14.05818 -9.98479 -9.96122 -9.95597 -9.95359 -9.94034 -9.92595 -9.92227 -9.92161 -9.91999 -9.91391 -9.91235 -9.91064 -9.91053 -9.91031 -9.90989 -9.90915 -9.90901 -9.90780 -7.63016 -5.65361 -5.64724 -5.64055 -0.95216 -0.89269 -0.79522 -0.77639 -0.73962 -0.72491 -0.70826 -0.68388 -0.67597 -0.67225 -0.63951 -0.62914 -0.60203 -0.56532 -0.56527 -0.55587 -0.53792 -0.52152 -0.50542 -0.48071 -0.45543 -0.44437 -0.44203 -0.43883 -0.43300 -0.42562 -0.41918 -0.40681 -0.39686 -0.39415 -0.38295 -0.38189 -0.38067 -0.37389 -0.36969 -0.36394 -0.34414 -0.33957 -0.33793 -0.33233 -0.31696 -0.31435 -0.30628 -0.30045 -0.29531 -0.29260 -0.27288 -0.25012 -0.23362 -0.23004 -0.22384 -0.20457 -0.19097 -0.16960 -0.06795 -0.06164 -0.04713 -0.03983 -0.01407 0.03617 0.06307 0.06791 0.07531 0.07965 0.08576 0.09310 0.09770 0.10287 0.10583 0.11203 0.11807 0.12634 0.12838 0.13585 0.13863 0.13871 0.14067 0.14385 0.15055 0.15971 0.16186 0.16774 0.17451 0.17855 0.17962 0.18828 0.19700 0.20010 0.20430 0.20668 0.21132 0.21198 0.21624 0.22737 0.23499 0.25270 0.25985 0.26420 0.27233 0.27677 0.28165 0.28929 0.29530 0.29770 0.30390 0.31050 0.31421 0.32445 0.32752 0.33315 0.33941 0.34718 0.34722 0.34843 0.35837 0.36327 0.36837 0.36851 0.37502 0.37774 0.38124 0.38805 0.39007 0.39498 0.39885 0.40806 0.41955 0.42242 0.42826 0.43326 0.44034 0.44228 0.45844 0.46322 0.46602 0.47342 0.47733 0.49001 0.49311 0.49687 0.51667 0.53627 0.53702 0.55510 0.56374 0.58959 0.59896 0.60629 0.61551 0.62483 0.62696 0.63548 0.63940 0.65189 0.65853 0.67593 0.68465 0.70055 0.71560 0.74319 0.76602 0.78404 0.79162 0.82310 0.84934 0.86314 0.88506 0.89552 0.90879 0.91524 0.92136 0.92840 0.93848 0.95708 0.96989 0.98026 0.98954 0.99486 1.00110 1.02506 1.03707 1.04177 1.05128 1.06153 1.07620 1.09706 1.11851 1.12336 1.13933 1.15494 1.16583 1.17499 1.18968 1.20433 1.20786 1.24740 1.25417 1.29680 1.31202 1.37621 1.41322 1.42500 1.47984 1.48810 1.49291 1.68341 5.16124 5.19668 5.21749 7.42976 22.27617 22.42903 22.44341 22.48798 22.53237 22.53757 22.55129 22.57512 22.58773 22.59836 22.62737 22.64000 22.67018 22.67567 22.70901 22.72736 22.76880 22.79132 31.48538 41.50359 191.66745 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.057651 -0.238117 -0.036610 -0.374751 -0.358166 -0.302147 -0.302318 -0.249878 -0.594037 0.499511 -0.464755 -0.379598 0.345572 -0.399350 -0.395450 0.342284 -0.396804 -0.396512 -0.235642 -0.235477 -0.241769 0.251161 0.242709 0.232586 0.259337 0.227595 0.194249 0.206922 0.228669 0.282954 0.219379 0.230791 0.258645 0.238415 0.240338 0.237404 0.238103 0.225903 0.226171 0.230332 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 S O N C C C C C C C C C C C C C C C C C C -0.057651 -0.238117 -0.036610 0.119118 0.133757 0.119696 0.133273 -0.249878 -0.091704 0.499511 -0.233964 -0.120953 0.345572 -0.160935 -0.155112 0.342284 -0.159399 -0.158408 -0.009739 -0.009306 -0.011437 0.00000 6.05955758e-01 -1.23849976e+00 5.19498971e-01 3.13564097e+02 -3.18961786e+01 1.77758644e+02 -4.18898940e+00 -1.00419018e+01 1.90489516e+02 -0.0011 -0.0005 0.0019 3.9735 5.9840 16.1169 20.3751 26.7281 45.8946 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7434 26.6707 45.5417 59.4109 65.0609 74.3426 84.5115 118.1939 165.2941 189.2243 235.3754 276.1753 292.8149 302.3521 313.7127 374.1980 395.4965 403.2107 406.3112 410.6470 418.3252 459.9204 480.1456 492.0857 518.7743 550.9173 586.0430 608.8617 614.9724 638.1610 693.7431 702.1874 708.1344 743.3075 768.8496 793.2418 807.4418 825.6594 837.3936 842.6203 850.3757 857.7496 902.2136 919.9877 944.4124 965.7313 973.6055 983.5674 989.2577 993.9271 996.1969 1011.2550 1017.7057 1022.6525 1040.7215 1044.8472 1070.9054 1085.5103 1097.1841 1109.9218 1121.8216 1161.2310 1173.7470 1186.9766 1191.0349 1196.7631 1203.4272 1211.6642 1250.3041 1259.2637 1274.8372 1290.0378 1295.5554 1306.3474 1321.9567 1326.4546 1342.9813 1349.0096 1365.4400 1369.9156 1374.0583 1413.0187 1438.2383 1441.3768 1444.5355 1448.8422 1455.7857 1464.5164 1475.9004 1485.9244 1516.3443 1567.0843 1588.8213 1612.9896 1620.9516 2949.6638 2963.7646 2984.8996 2987.0485 2995.6575 3062.5610 3062.9304 3083.5410 3093.3746 3107.2626 3120.9890 3122.6443 3124.0259 3127.4656 3140.1231 3141.9400 3148.3244 3149.3043 3165.3198 5.0237 4.8672 4.3013 5.4831 4.4812 3.8434 4.8610 5.1698 4.1965 3.2503 6.0384 3.5497 3.0171 4.8128 4.3874 3.4059 2.3546 3.1860 3.1691 2.9120 2.3373 2.8636 4.5797 3.3156 5.9079 2.7622 2.7024 3.6655 6.1617 6.8025 3.4100 1.7681 4.3992 3.3848 1.9279 4.3061 3.9531 1.7553 2.8980 1.5707 1.2611 1.3363 2.4118 1.4410 1.8167 1.5666 1.4384 1.5862 3.6207 1.3158 6.5046 2.4201 2.8027 2.3546 1.9174 2.1575 3.7924 1.6269 2.5810 2.7790 1.5757 1.5038 1.0529 1.1737 1.1113 1.5458 1.6675 1.6057 1.3990 1.5763 1.2200 2.7879 1.4663 1.4920 1.3171 1.2540 1.2377 1.3671 2.7867 1.2641 8.1925 3.4876 2.1290 1.5242 1.1255 1.0849 1.0999 1.4746 2.1017 1.3508 2.7425 5.9706 6.4761 6.0243 6.2615 1.0682 1.0679 1.0660 1.0608 1.0684 1.1006 1.0952 1.0963 1.0982 1.0885 1.0929 1.0849 1.0874 1.0874 1.0923 1.0943 1.0962 1.0961 1.1016 0.0012 0.0020 0.0053 0.0114 0.0112 0.0125 0.0205 0.0426 0.0676 0.0686 0.1971 0.1595 0.1524 0.2592 0.2544 0.2810 0.2170 0.3052 0.3082 0.2893 0.2410 0.3569 0.6221 0.4730 0.9368 0.4939 0.5468 0.8006 1.3730 1.6322 0.9669 0.5137 1.2997 1.1019 0.6715 1.5964 1.5185 0.7050 1.1973 0.6571 0.5373 0.5792 1.1567 0.7186 0.9547 0.8608 0.8033 0.9041 2.0876 0.7658 3.8033 1.4582 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