Gaussian 09 GINC-KIMIK2030 CBGUSER 000211197 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:9,10,6,7,20,19,17,4,5,18,16,15,14,13,3,12,11,8,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:42OO1CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17462.inp" -scrdir="/scratch/" chk=000211197.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 000211197 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 16 16 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 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 8 11 8 4 5 8 21 6 22 23 7 24 25 9 26 27 10 28 29 30 31 32 33 34 35 12 14 13 15 16 18 17 36 19 37 17 38 39 20 40 20 41 42 1.3987 1.3955 1.1999 1.5379 1.5398 1.5197 1.1247 1.5347 1.108 1.1097 1.5343 1.1097 1.1087 1.5261 1.109 1.1079 1.5261 1.1115 1.1073 1.0958 1.0966 1.0965 1.0966 1.0956 1.0963 1.4402 1.3723 1.419 1.4271 1.4327 1.4308 1.4241 1.0922 1.3734 1.0909 1.372 1.088 1.0905 1.3735 1.0886 1.4246 1.088 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 8 4 4 4 5 5 8 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 9 9 26 5 5 5 10 10 28 1 1 2 6 6 6 30 30 31 7 7 7 33 33 34 1 1 12 11 11 13 12 12 16 11 11 17 12 12 19 13 13 17 14 14 16 13 13 20 15 15 20 18 18 19 1 3 3 3 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 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 11 5 8 21 8 21 21 6 22 23 22 23 23 7 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 12 14 14 13 15 15 16 18 18 17 36 36 19 37 37 17 38 38 16 39 39 20 40 40 20 41 41 19 42 42 124.9175 113.298 108.9785 108.8234 109.3819 107.7188 108.5337 112.0324 109.1236 110.0998 109.8724 109.9498 105.5559 114.2515 109.0971 108.5619 109.6097 109.53 105.4125 111.4084 110.0793 110.1229 109.6202 109.7542 105.6972 111.4151 110.0438 110.1167 109.8232 109.7718 105.5032 123.0197 105.7219 131.2584 111.8396 111.6594 111.0665 107.4564 107.3697 107.2065 110.9496 111.8999 111.7272 107.364 107.1279 107.5265 111.8305 125.4413 122.7281 117.3887 122.8274 119.7839 119.6176 118.6817 121.7007 118.5659 121.9805 119.4536 120.2549 118.1879 121.5573 120.5691 118.5271 120.9038 121.1306 118.0195 120.8499 120.4792 118.5999 120.9209 120.2044 120.9313 118.8643 120.5959 120.7353 118.6688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 11 11 8 8 5 5 5 8 8 8 21 21 21 4 4 4 8 8 8 21 21 21 4 4 5 5 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 1 1 14 14 1 1 12 12 11 11 15 15 11 11 13 13 12 12 18 18 12 12 16 16 11 11 36 36 12 12 37 37 13 13 38 38 13 13 40 40 15 15 41 41 1 1 1 1 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 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 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 2 3 12 14 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 1 2 1 2 1 2 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 15 13 15 17 36 17 36 16 18 16 18 19 37 19 37 17 38 17 38 20 40 20 40 16 39 16 39 20 41 20 41 14 39 14 39 19 42 19 42 18 42 18 42 -0.3987 179.6632 -179.3697 0.7356 166.0742 44.1736 -71.2393 -71.9073 166.1921 50.7791 46.2803 -75.6203 168.9668 57.3859 -179.5549 -65.1652 -64.4071 58.6521 173.0417 177.8088 -59.132 55.2576 122.1789 -57.7521 -113.4631 66.606 3.8092 -176.1218 179.5572 57.7323 -58.4177 -58.9717 179.2034 63.0534 56.7858 -65.0392 178.8108 174.3395 52.2771 -63.6128 51.5584 -70.5041 173.606 -63.6382 174.2993 58.4094 60.0578 -60.3988 179.9936 -177.8516 61.6918 -57.9158 -62.1802 177.3633 57.7556 179.2563 59.3669 -61.2693 -58.5539 -178.4432 60.9206 57.0094 -62.8799 176.4839 -179.886 0.1191 0.012 -179.9829 179.8853 -0.1385 0.0015 179.9778 -0.0134 179.9913 179.9817 -0.0137 -179.9954 0.0138 0.0098 -179.9809 0.0015 -179.993 179.9967 0.0022 0.0078 -179.9944 -179.9874 0.0104 -0.0141 179.9901 -179.991 0.0133 0.0002 -179.9946 179.9906 -0.0042 0.0126 -179.9917 -179.993 0.0026 0.0021 179.9984 -179.9957 0.0006 -0.0062 179.9974 179.9887 -0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11843 LenP2D= 37166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.97D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00264 0.00319 0.00383 0.00401 0.00415 0.00421 0.00859 0.01682 0.01707 0.01729 0.01741 0.01904 0.01938 0.01959 0.01983 0.02083 0.02094 0.02101 0.02126 0.02165 0.02255 0.02276 0.02371 0.03413 0.03496 0.03559 0.03597 0.03745 0.04325 0.04677 0.04726 0.04831 0.04858 0.04933 0.05506 0.05518 0.05563 0.05570 0.05989 0.08225 0.08309 0.08390 0.08720 0.12152 0.12191 0.12375 0.12457 0.14762 0.15930 0.15975 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16012 0.16019 0.16083 0.17002 0.18479 0.21387 0.21895 0.21982 0.22043 0.22216 0.22426 0.22659 0.23713 0.24027 0.24625 0.24752 0.25143 0.25796 0.28245 0.28682 0.29051 0.29454 0.29760 0.30089 0.30798 0.31959 0.32550 0.32651 0.32703 0.32753 0.32790 0.32816 0.32911 0.33028 0.34053 0.34064 0.34087 0.34128 0.34164 0.34419 0.34507 0.34729 0.34780 0.34907 0.34991 0.35041 0.35224 0.36778 0.38199 0.38921 0.39133 0.39979 0.40284 0.41364 0.42514 0.45230 0.48219 0.48462 0.49741 0.51044 0.62431 0.90779 RFO step: Lambda=-4.16617947D-08. 1 2 3 0.00246110 0.00000322 0.00000000 0.00000091 0.00000004 0.00000004 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 R43 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 A74 A75 A76 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 D105 D106 D107 D108 2.67605 2.69640 2.35868 2.92257 2.96015 2.88476 2.09456 2.92207 2.09565 2.09030 2.92176 2.09340 2.09536 2.91674 2.09298 2.09671 2.91792 2.09335 2.09164 2.09135 2.09035 2.08865 2.08844 2.09134 2.09065 2.72400 2.64229 2.73684 2.70825 2.71047 2.71066 2.70305 2.05918 2.64058 2.06562 2.63498 2.07108 2.06964 2.63844 2.07213 2.70364 2.07031 2.07021 2.20199 1.97531 1.93988 1.90812 1.90893 1.86308 1.86364 1.98352 1.88820 1.91083 1.90807 1.89985 1.87006 2.01013 1.89819 1.87332 1.90715 1.90519 1.86431 1.96082 1.90638 1.91008 1.90829 1.91241 1.86328 1.95069 1.91703 1.91671 1.91119 1.91036 1.85543 2.16925 1.89749 2.21606 1.93975 1.93426 1.94455 1.87957 1.88172 1.88135 1.94297 1.93949 1.93720 1.88108 1.88158 1.87881 1.97094 2.18506 2.12718 2.06035 2.14192 2.08091 2.08521 2.07310 2.12487 2.07594 2.10381 2.10343 2.10339 2.07146 2.10833 2.10036 2.07777 2.10505 2.11732 2.06704 2.09883 2.11092 2.07014 2.10213 2.10263 2.09353 2.08702 2.09542 2.09869 2.08908 -0.03155 3.08245 -3.10036 0.04487 2.89329 0.77085 -1.26155 -1.23373 2.92701 0.89461 0.81920 -1.30324 2.94754 1.04744 -3.08886 -1.07791 -1.12565 1.02123 3.03218 -3.13581 -0.98893 1.02202 2.77363 -0.39650 -1.31593 1.79713 0.69387 -2.47626 -3.12556 1.03701 -0.99711 -1.01421 -3.13484 1.11423 1.02321 -1.09741 -3.13152 3.11278 0.98783 -1.04675 0.97068 -1.15427 3.09434 -1.06235 3.09589 1.06131 1.04530 -1.04408 -3.13889 -3.11835 1.07545 -1.01936 -1.08182 3.11198 1.01717 3.13787 1.04093 -1.04928 -1.01701 -3.11395 1.07902 1.01055 -1.08639 3.10658 -3.14006 0.00225 -0.00197 3.14034 3.13893 -0.00324 0.00129 -3.14089 0.00121 -3.13997 -3.14107 0.00093 3.13978 -0.00373 -0.00109 3.13858 0.00018 3.14117 3.14135 -0.00085 -0.00019 3.14145 -3.14136 0.00028 0.00018 3.14155 -3.14083 0.00054 0.00050 3.14141 -3.13913 0.00177 -0.00090 3.14091 3.14130 -0.00007 -0.00041 3.14151 3.14114 -0.00012 0.00026 3.14152 -3.14065 0.00062 -0.00006 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00024 0.00022 0.00024 0.00024 0.00023 0.00025 -0.00082 -0.00079 -0.00093 -0.00090 -0.00094 -0.00092 0.00014 0.00013 0.00016 0.00004 0.00003 0.00006 0.00003 0.00001 0.00004 -0.00010 -0.00012 -0.00011 -0.00005 -0.00007 -0.00006 -0.00017 -0.00019 -0.00018 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00002 0.00003 0.00000 0.00004 0.00005 0.00003 0.00007 0.00008 0.00005 0.00016 0.00015 0.00003 0.00001 -0.00012 -0.00052 0.00003 -0.00037 0.00007 -0.00009 0.00008 -0.00007 0.00009 -0.00007 0.00007 -0.00008 -0.00022 -0.00002 -0.00006 0.00014 0.00002 0.00008 -0.00014 -0.00008 -0.00019 -0.00009 0.00021 0.00031 -0.00002 -0.00008 0.00014 0.00008 0.00028 0.00019 0.00007 -0.00002 0.00004 0.00001 -0.00002 -0.00006 -0.00004 -0.00001 0.00002 0.00006 0.00005 0.00006 -0.00001 0.00007 0.00006 -0.00015 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00009 0.00001 -0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00016 0.00002 0.00014 -0.00006 -0.00005 0.00012 0.00002 0.00000 -0.00009 0.00001 0.00003 0.00004 0.00005 0.00000 -0.00006 0.00002 0.00001 -0.00003 -0.00011 0.00007 0.00006 -0.00004 0.00003 0.00000 -0.00014 0.00007 -0.00004 0.00007 0.00004 0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00009 0.00005 0.00003 0.00001 0.00003 0.00004 -0.00001 -0.00008 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00006 0.00003 0.00002 -0.00006 0.00001 0.00004 -0.00005 0.00002 0.00005 -0.00006 0.00002 0.00001 -0.00003 0.00000 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00075 -0.00090 0.00413 0.00451 0.00012 0.00010 0.00010 -0.00007 -0.00008 -0.00008 0.00018 0.00016 0.00017 -0.00052 -0.00046 -0.00053 -0.00038 -0.00033 -0.00039 -0.00047 -0.00041 -0.00048 -0.00115 -0.00131 -0.00139 -0.00154 -0.00141 -0.00156 -0.00045 -0.00037 -0.00044 -0.00044 -0.00036 -0.00043 -0.00037 -0.00029 -0.00037 -0.00058 -0.00061 -0.00065 -0.00063 -0.00066 -0.00070 -0.00061 -0.00065 -0.00069 0.00007 0.00011 0.00009 0.00005 0.00009 0.00008 0.00005 0.00009 0.00007 0.00032 0.00028 0.00032 0.00035 0.00032 0.00036 0.00044 0.00040 0.00044 0.00035 0.00035 -0.00003 -0.00003 -0.00037 -0.00078 0.00005 -0.00037 0.00007 -0.00002 0.00007 -0.00002 0.00002 -0.00010 0.00002 -0.00010 -0.00015 -0.00001 -0.00005 0.00009 0.00000 0.00004 -0.00009 -0.00005 -0.00012 -0.00008 0.00029 0.00034 0.00000 -0.00005 0.00013 0.00007 0.00017 0.00013 0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00004 2.67611 2.69647 2.35867 2.92264 2.96021 2.88461 2.09453 2.92203 2.09562 2.09031 2.92177 2.09344 2.09537 2.91683 2.09299 2.09669 2.91795 2.09332 2.09165 2.09134 2.09034 2.08864 2.08843 2.09134 2.09066 2.72402 2.64230 2.73690 2.70824 2.71045 2.71065 2.70303 2.05918 2.64060 2.06562 2.63500 2.07108 2.06964 2.63845 2.07213 2.70362 2.07031 2.07020 2.20194 1.97515 1.93990 1.90826 1.90887 1.86304 1.86376 1.98353 1.88820 1.91074 1.90808 1.89988 1.87010 2.01018 1.89819 1.87326 1.90716 1.90520 1.86429 1.96071 1.90645 1.91014 1.90825 1.91244 1.86328 1.95054 1.91710 1.91667 1.91126 1.91039 1.85545 2.16922 1.89752 2.21606 1.93972 1.93416 1.94460 1.87960 1.88172 1.88138 1.94301 1.93948 1.93712 1.88109 1.88161 1.87882 1.97094 2.18505 2.12719 2.06035 2.14197 2.08087 2.08519 2.07310 2.12489 2.07593 2.10377 2.10349 2.10343 2.07148 2.10828 2.10037 2.07781 2.10500 2.11734 2.06708 2.09876 2.11094 2.07015 2.10210 2.10263 2.09347 2.08708 2.09540 2.09865 2.08914 -0.03230 3.08155 -3.09623 0.04939 2.89341 0.77095 -1.26145 -1.23379 2.92693 0.89453 0.81938 -1.30308 2.94771 1.04692 -3.08933 -1.07844 -1.12603 1.02090 3.03179 -3.13628 -0.98934 1.02155 2.77248 -0.39781 -1.31732 1.79558 0.69247 -2.47782 -3.12601 1.03664 -0.99755 -1.01465 -3.13520 1.11380 1.02284 -1.09770 -3.13189 3.11220 0.98722 -1.04740 0.97005 -1.15493 3.09364 -1.06296 3.09524 1.06062 1.04537 -1.04398 -3.13880 -3.11829 1.07554 -1.01928 -1.08177 3.11207 1.01725 3.13819 1.04121 -1.04896 -1.01666 -3.11364 1.07938 1.01099 -1.08599 3.10703 -3.13971 0.00260 -0.00199 3.14031 3.13856 -0.00403 0.00134 -3.14125 0.00128 -3.13999 -3.14100 0.00091 3.13979 -0.00384 -0.00108 3.13848 0.00003 3.14116 3.14130 -0.00076 -0.00018 3.14149 -3.14145 0.00022 0.00006 3.14148 -3.14054 0.00088 0.00051 3.14135 -3.13900 0.00184 -0.00073 3.14104 3.14134 -0.00008 -0.00039 3.14152 3.14112 -0.00015 0.00024 3.14151 -3.14061 0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.009446 0.002461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.669503e-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 R43 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 8 11 8 4 5 8 21 6 22 23 7 24 25 9 26 27 10 28 29 30 31 32 33 34 35 12 14 13 15 16 18 17 36 19 37 17 38 39 20 40 20 41 42 1.4161 1.4269 1.2482 1.5466 1.5664 1.5266 1.1084 1.5463 1.109 1.1061 1.5461 1.1078 1.1088 1.5435 1.1076 1.1095 1.5441 1.1078 1.1068 1.1067 1.1062 1.1053 1.1052 1.1067 1.1063 1.4415 1.3982 1.4483 1.4331 1.4343 1.4344 1.4304 1.0897 1.3973 1.0931 1.3944 1.096 1.0952 1.3962 1.0965 1.4307 1.0956 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 8 4 4 4 5 5 8 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 9 9 26 5 5 5 10 10 28 1 1 2 6 6 6 30 30 31 7 7 7 33 33 34 1 1 12 11 11 13 12 12 16 11 11 17 12 12 19 13 13 17 14 14 16 13 13 20 15 15 20 18 18 19 1 3 3 3 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 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 11 5 8 21 8 21 21 6 22 23 22 23 23 7 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 12 14 14 13 15 15 16 18 18 17 36 36 19 37 37 17 38 38 16 39 39 20 40 40 20 41 41 19 42 42 126.1648 113.177 111.1472 109.3271 109.3735 106.7467 106.7786 113.6472 108.1859 109.4824 109.3246 108.8535 107.1467 115.1721 108.7582 107.3336 109.2716 109.1593 106.8172 112.3466 109.2278 109.4397 109.3371 109.5733 106.7579 111.7661 109.8378 109.8193 109.5034 109.4553 106.3082 124.2892 108.7184 126.9711 111.1394 110.8247 111.4145 107.6914 107.8145 107.7932 111.3239 111.1247 110.9932 107.778 107.8068 107.6479 112.9263 125.1949 121.8785 118.0492 122.7233 119.2276 119.474 118.7798 121.7462 118.9427 120.5397 120.5176 120.5154 118.6859 120.7986 120.3419 119.0474 120.6107 121.3136 118.4325 120.2539 120.9467 118.6102 120.4431 120.472 119.9503 119.5777 120.0585 120.2462 119.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 11 11 8 8 5 5 5 8 8 8 21 21 21 4 4 4 8 8 8 21 21 21 4 4 5 5 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 1 1 14 14 1 1 12 12 11 11 15 15 11 11 13 13 12 12 18 18 12 12 16 16 11 11 36 36 12 12 37 37 13 13 38 38 13 13 40 40 15 15 41 1 1 1 1 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 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 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 2 3 12 14 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 1 2 1 2 1 2 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 15 13 15 17 36 17 36 16 18 16 18 19 37 19 37 17 38 17 38 20 40 20 40 16 39 16 39 20 41 20 41 14 39 14 39 19 42 19 42 18 42 18 -1.8075 176.6113 -177.6375 2.5711 165.7735 44.1663 -72.2817 -70.6873 167.7056 51.2576 46.9369 -74.6702 168.8818 60.0141 -176.9788 -61.7597 -64.495 58.5121 173.7312 -179.6687 -56.6616 58.5575 158.917 -22.718 -75.3972 102.9677 39.7559 -141.8791 -179.0811 59.4162 -57.13 -58.1102 -179.6129 63.8409 58.6258 -62.8769 -179.4231 178.3491 56.5987 -59.9742 55.6158 -66.1346 177.2926 -60.868 177.3816 60.8088 59.8915 -59.8216 -179.8451 -178.6683 61.6187 -58.4049 -61.9836 178.3034 58.2798 179.7867 59.6408 -60.1196 -58.2704 -178.4164 61.8233 57.9003 -62.2456 177.9941 -179.912 0.1289 -0.1127 179.9282 179.8475 -0.1858 0.0737 -179.9597 0.0693 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 248.19139999999987 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6.307102 2.200161 5.127831 7.095960 1.106689 6.661203 7.265872 8.487622 7.376936 6.998902 9.059966 8.566596 9.311404 7.977257 9.092177 4.900452 4.416710 4.744917 3.109461 2.611488 6.833635 6.620533 3.108058 2.548522 6.898999 7.103485 8.162052 1.786899 0.000000 4.786238 5.192537 4.287324 5.196861 2.823114 6.672074 2.198222 4.628673 7.710534 1.106325 5.555471 6.035447 7.110654 6.235487 5.884773 7.653169 7.265724 7.894654 6.808444 7.767477 4.886742 5.191192 5.126464 2.569990 3.179153 6.939686 6.994465 2.544807 3.105262 7.748924 7.696062 8.722270 1.786933 1.786361 0.000000 2.783650 2.212019 4.327841 5.058371 5.060186 5.309145 5.153019 2.803179 6.471132 6.319532 2.165843 3.469620 3.952028 1.089672 4.686104 3.445631 2.194629 5.386303 5.911897 6.207880 4.803918 6.101582 4.847548 4.978141 6.119115 4.488579 5.811237 4.275036 5.608111 7.338867 6.331504 6.911582 6.689971 7.219645 6.230601 0.000000 2.404695 4.749407 3.899880 5.382990 4.034136 5.861823 5.212398 3.664864 7.399098 5.837981 2.748814 2.180054 3.470314 4.141728 1.093081 4.666111 4.917632 3.931712 2.170596 3.451626 3.369646 5.869096 6.011555 3.200105 4.556058 5.704549 5.543682 5.152795 6.082210 7.787368 7.894416 7.911015 6.787142 6.224485 5.315378 4.844412 0.000000 5.349793 6.357249 7.701042 8.866617 8.111898 9.063888 8.458559 6.357508 10.411787 9.159991 3.927889 3.478647 2.187439 3.457748 4.669729 1.095967 2.168347 2.733733 4.920439 4.124362 7.741020 9.804004 8.922420 7.475032 9.096248 8.264595 9.196745 7.649105 9.256092 11.242401 10.481144 10.715018 9.602070 10.048949 8.578938 4.353443 5.619964 0.000000 4.675763 4.716681 6.678504 7.536514 7.266677 7.693787 7.340770 5.167864 8.851095 8.270368 3.419170 3.946937 3.449957 2.176527 5.379887 2.163928 1.095206 4.666146 6.192417 5.896163 6.997842 8.570316 7.351108 6.936818 8.338251 6.794176 8.086746 6.390647 7.924285 9.766994 8.714482 9.165780 8.563101 9.240830 7.952300 2.505304 5.994073 2.504243 0.000000 5.848908 7.570988 8.197538 9.571680 8.422839 9.828276 9.056033 7.161248 11.307993 9.550606 4.657760 3.469902 2.183177 4.927444 3.935164 2.726316 4.114165 1.096522 3.447997 2.168678 7.966200 10.352017 9.866720 7.563875 9.234077 9.204809 9.710039 8.472396 9.991673 11.998516 11.581798 11.630169 10.165904 10.274422 8.793052 5.999785 5.028211 2.494561 4.823309 0.000000 4.812685 7.165890 6.365347 7.835653 6.313970 8.242123 7.444575 6.144985 9.768299 7.756914 4.682625 3.450943 3.945977 5.917455 2.163644 5.380196 6.191929 3.435714 1.095560 2.189643 5.736973 8.228417 8.503811 5.347222 6.675108 8.081283 7.779907 7.404165 8.394299 10.111361 10.336626 10.198052 8.690146 8.056306 7.013970 6.840133 2.503993 5.998052 7.270675 4.346882 0.000000 6.115339 8.292169 8.156992 9.630382 8.199011 9.953714 9.103250 7.530741 11.489623 9.421284 5.386872 3.946016 3.456931 6.213263 3.441132 4.668855 5.893794 2.165740 2.190875 1.095506 7.680271 10.202524 10.146478 7.217956 8.765473 9.561807 9.608695 8.801385 10.095182 11.997047 11.949339 11.847720 10.207164 9.916515 8.587828 7.285621 4.350437 4.828816 6.823366 2.503615 2.514176 0.000000 0.5040220 0.1672003 0.1546853 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11754 LenP2D= 36808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.23D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.993074043227 -848.037550308760 -0.044476265533 -848.286114855596 -0.248564546836 -847.368449145363 0.917665710233 -848.346760136267 -0.978310990904 -848.436636227775 -0.089876091507 -848.439705868295 -0.003069640520 -848.439805135827 -0.000099267532 -848.439855822423 -0.000050686596 -848.439861937824 -0.000006115401 -848.440128111679 -0.000266173855 -848.440128471857 -0.000000360178 -848.440128429231 0.000000042626 -848.440128666166 -0.000000236935 -848.440128681853 -0.000000015687 -848.440128682921 -0.000000001068 -848.440128683059 -0.000000000138 -848.440128683071 -0.000000000012 -848.440128683 18 8.449660738151e+02 -4.972672597888e+03 1.780140226808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.91577451e-02 -1.66130327e-01 5.81946705e-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 39 40 41 42 8 8 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 1 1 1 0.002706063 -0.003875286 0.010778499 -0.020483569 0.019349861 -0.068483290 -0.001153022 -0.002185086 0.006661627 -0.005538827 -0.000193768 -0.000609634 0.000109520 -0.006312335 0.000609552 0.001938577 0.000581921 -0.000462800 0.000442706 0.004295196 -0.005345279 0.010385596 -0.019939529 0.070890828 -0.000088845 0.006383234 0.002235809 -0.003040490 -0.001637890 -0.004634657 0.006453378 -0.004335520 0.016217181 -0.010170059 -0.001488934 -0.002829177 0.013481041 0.004818056 -0.004189802 -0.000727755 0.007309942 -0.021438847 -0.016862680 -0.001475077 -0.007982813 0.012976453 -0.000067724 0.009605068 -0.008570307 0.001831916 -0.011242954 0.001130688 0.005303819 -0.014344933 0.010988984 -0.000808366 0.010190557 0.002850977 -0.004829024 0.015939028 -0.003672168 0.003439662 -0.011713169 0.000276546 -0.000452893 0.001914937 0.001786609 0.000432756 0.000901706 0.000099945 -0.000041198 -0.001296408 -0.001022586 0.000984293 0.000565598 -0.000338237 -0.000248761 -0.000601251 -0.000059963 -0.001511924 0.000282383 -0.001597605 -0.002652451 0.002853255 -0.000486335 -0.000668724 0.000906714 -0.004735158 -0.003887647 0.003270617 -0.001666344 0.001122944 -0.005925834 0.001052418 0.005276548 0.003282860 -0.003385203 -0.000518812 -0.005157124 -0.003629964 -0.003480961 0.005450860 0.006130114 -0.002640215 -0.000461188 0.002047567 -0.000455808 0.002721151 -0.000968327 -0.000587969 0.001045524 0.004932723 0.001852200 -0.001822681 0.001110835 0.001271690 -0.002890817 0.004767662 0.001694783 -0.001480736 -0.001454012 -0.001925899 0.004520582 0.003983058 0.000272978 0.002069060 0.070890828 0.010812960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.453125616836 -848.453200260502 -0.000074643666 -848.453133120758 0.000067139744 -848.453131677949 0.000001442809 -848.453133868770 -0.000002190820 -848.453134002453 -0.000000133683 -848.453134072931 -0.000000070478 -848.453134078855 -0.000000005924 -848.453134078929 -0.000000000074 -848.453134079018 -0.000000000089 -848.453134079020 -0.000000000002 -848.453134079 11 8.440368626541e+02 -4.932689097597e+03 1.760716981452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819294 -18.769883 -10.036347 -9.974256 -9.923159 -9.921813 -9.920842 -9.911097 -9.910232 -9.909735 -9.909509 -9.907704 -9.907681 -9.907204 -9.901640 -9.892330 -9.891260 -9.888880 -9.881904 -9.879019 -1.017030 -0.948194 -0.798817 -0.754022 -0.745855 -0.709048 -0.702649 -0.677174 -0.674370 -0.654847 -0.609775 -0.605592 -0.567613 -0.562488 -0.549591 -0.526480 -0.521226 -0.498087 -0.468132 -0.455520 -0.448631 -0.435374 -0.423049 -0.416184 -0.405894 -0.402917 -0.386691 -0.385348 -0.380244 -0.377909 -0.376107 -0.358627 -0.354739 -0.347543 -0.344599 -0.341059 -0.332603 -0.324223 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0.32161 0.59256 -0.41520 -0.13390 0.30799 0.21286 -0.19878 0.09694 -0.33564 0.25156 -0.03654 -0.00581 0.14392 -0.17822 -1.38048 -1.99750 -0.36431 1.34517 0.22650 1.33970 -0.34632 0.82862 1.48754 -0.12676 -0.04058 0.41111 1.84802 0.61262 0.38673 -0.22561 0.80827 -2.35255 0.10113 -0.08116 -0.05600 -0.04962 0.00523 -0.08892 -0.01214 0.00734 -0.04841 -0.06303 -0.01816 0.00200 -0.00106 -0.02181 0.00336 -0.00243 -0.02921 -0.01099 0.09515 -0.03649 -0.02012 -0.00268 0.00099 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13231 0.85936 0.94302 0.89595 0.98307 1.23510 1.22557 0.14870 0.45380 0.42852 1.13252 0.85913 0.97561 0.85970 1.29919 1.03224 1.04938 0.42573 0.32245 0.25988 1.17431 0.81397 0.72230 0.63380 0.86701 0.86481 0.89881 0.03965 0.02061 0.11989 1.17429 0.81421 0.72291 0.64447 0.85708 0.87732 0.92591 0.11180 0.08775 0.19027 1.17433 0.81415 0.72417 0.64943 0.92602 0.83451 0.88387 0.20804 0.07614 0.11061 1.17429 0.81426 0.72297 0.61875 0.87863 0.86957 0.90630 0.10882 0.10537 0.17401 1.17428 0.81429 0.72312 0.61546 0.91892 0.86977 0.87045 0.20063 0.07346 0.11259 1.17471 0.81379 0.80496 0.31132 0.80772 0.77365 0.82941 0.08573 0.13092 0.08974 1.17426 0.81436 0.72472 0.68737 0.87160 0.91031 0.91842 0.15025 0.21347 0.23251 1.17426 0.81436 0.72401 0.69164 0.91770 0.86530 0.91753 0.22692 0.13377 0.22663 1.17443 0.81386 0.77157 0.32180 0.76788 0.86596 0.89736 -0.09008 0.14373 0.07142 1.17431 0.81376 0.74996 0.49884 0.90548 0.83361 0.87874 -0.13149 0.13316 0.03948 1.17436 0.81383 0.75658 0.44067 0.91140 0.82058 0.87325 -0.30010 0.09667 -0.01786 1.17434 0.81409 0.75032 0.55141 0.95377 0.81475 0.86376 0.09950 0.19339 0.13587 1.17437 0.81400 0.75283 0.54426 0.95325 0.80363 0.85728 0.15109 0.18627 0.12684 1.17437 0.81403 0.75173 0.55462 0.94123 0.81335 0.86309 0.20108 0.19835 0.14382 1.17440 0.81412 0.75300 0.54204 0.91019 0.81630 0.88093 -0.04971 0.21175 0.17470 1.17438 0.81401 0.75283 0.55139 0.92601 0.81419 0.87200 0.14660 0.20725 0.16165 1.17441 0.81414 0.75439 0.52929 0.91094 0.81467 0.87862 -0.04668 0.21821 0.18635 1.17441 0.81415 0.75495 0.52796 0.92625 0.80969 0.86890 0.08677 0.17492 0.10092 0.51094 0.25350 0.51328 0.29150 0.51151 0.26346 0.51265 0.26882 0.51314 0.28189 0.51375 0.26169 0.51412 0.29679 0.51418 0.26481 0.51562 0.26905 0.51101 0.28282 0.51047 0.27365 0.51128 0.27084 0.51092 0.26947 0.51070 0.28230 0.51063 0.27771 0.50661 0.19129 0.51375 0.22321 0.51543 0.24594 0.51549 0.25527 0.51568 0.24553 0.51606 0.25549 0.51596 0.25569 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 41 42 O O 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 H H H -0.305406 -0.215831 -0.155143 -0.406005 -0.401264 -0.372964 -0.372964 0.178052 -0.697280 -0.692115 0.262064 0.104149 0.430609 -0.351206 -0.363830 -0.455663 -0.227708 -0.420309 -0.234351 -0.238934 0.235553 0.195216 0.225022 0.218533 0.204970 0.224563 0.189095 0.221008 0.215336 0.206178 0.215884 0.217880 0.219607 0.206993 0.211660 0.302099 0.263045 0.238629 0.229235 0.238796 0.228451 0.228347 0.00000 1.00360692e-01 -4.70421787e-01 4.89438915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2551 -1.1957 1.2440 1.7442 -106.8532 -120.7240 -117.4977 3.7250 -4.1910 -4.4523 8.1718 -5.6991 -2.4727 3.7250 -4.1910 -4.4523 108.9035 18.7933 40.7381 11.3882 -2.2366 20.6973 28.6596 2.9825 12.6855 -25.1286 -6970.9491 -1948.7096 -1170.8190 19.5628 -41.0918 -29.2880 4.0452 -36.8995 -34.1809 -1572.4924 -1394.8954 -479.0737 -75.0846 -23.2999 -0.5792 0 -848.4531341 4.377E-9 1.543E-5 6.0755277,-4.2371092,-1.8384186,2.7694189,-3.1159421,-3.3101974 C01 [X(C18H22O2)] 0.1003607 -0.4704218 0.4894389 @ -0.000077253 0.000069534 0.000021909 -0.000005911 -0.000008271 -0.000011764 -0.000014350 0.000022272 0.000019041 0.000010632 0.000000804 0.000003096 -0.000017350 -0.000027571 -0.000022226 0.000003813 -0.000014091 -0.000010624 0.000028197 0.000002914 0.000000295 0.000068641 -0.000021044 0.000018625 -0.000004710 0.000002646 0.000000329 -0.000002126 0.000006070 0.000003527 0.000042194 -0.000024013 -0.000040405 -0.000004421 -0.000016980 0.000005127 -0.000001034 -0.000006349 -0.000000140 -0.000028344 0.000021642 0.000036718 -0.000003115 -0.000004385 -0.000006201 -0.000001939 0.000010247 0.000010359 0.000013248 0.000004595 -0.000008635 0.000003254 0.000002210 -0.000000284 -0.000001972 -0.000005630 0.000004296 0.000002374 0.000001035 0.000003328 0.000004772 -0.000013355 -0.000008089 0.000002015 -0.000001015 -0.000004539 -0.000011426 -0.000002259 -0.000007934 0.000006655 0.000003062 0.000000035 -0.000006527 0.000002034 -0.000001074 -0.000000730 -0.000002329 0.000005297 0.000003239 -0.000005115 0.000003967 -0.000004630 0.000001467 -0.000003656 -0.000010128 0.000005444 -0.000004148 -0.000002173 -0.000005371 0.000004202 0.000000676 0.000001542 -0.000002740 -0.000003617 0.000001864 0.000004074 0.000000632 0.000002215 -0.000010068 -0.000001955 -0.000004058 -0.000007227 0.000007420 0.000000215 -0.000006730 0.000000582 -0.000004612 -0.000001646 -0.000002701 0.000001889 0.000000152 0.000003779 0.000003331 0.000002940 0.000002638 0.000003889 0.000003482 0.000001022 0.000003026 0.000001486 0.000000874 -0.000003599 0.000001791 -0.000000245 -0.000003901 0.000004052 248.19139999999987 AuxInfo=1/0/N:9,10,6,7,20,19,17,4,5,18,16,15,14,13,3,12,11,8,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:42OO1CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000211197 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:9,10,6,7,20,19,17,4,5,18,16,15,14,13,3,12,11,8,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:42OO1CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6963.inp" -scrdir="/scratch/" chk=000211197-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 000211197 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 16 16 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 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000220 0.000054 0.069943 0.026661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.125418e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.4821240491 244 568 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 0 248.19139999999987 AuxInfo=1/0/N:9,10,6,7,20,19,17,4,5,18,16,15,14,13,3,12,11,8,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:42OO1CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356862 0.000000 2.392323 2.485979 0.000000 3.733064 2.908520 1.546559 0.000000 3.039137 3.414937 1.566442 2.598562 0.000000 4.240475 3.384180 2.588686 1.546294 3.972538 0.000000 3.875949 3.525609 2.627648 3.164696 1.546129 4.671955 0.000000 1.416107 1.248159 1.526550 2.534889 2.523999 3.175584 3.122819 0.000000 5.733700 4.522541 3.958644 2.566748 5.151627 1.543474 5.600320 4.565938 0.000000 4.979449 4.959251 3.985794 4.594000 2.558378 6.125576 1.544094 4.505620 7.003617 0.000000 1.426876 2.963953 3.780755 5.024683 4.325039 5.394984 4.925336 2.534974 6.841957 5.902605 0.000000 2.390877 4.369394 4.728591 6.112468 5.073722 6.472322 5.834026 3.752056 7.977338 6.582548 1.441482 0.000000 3.727419 5.392234 6.109046 7.441871 6.440736 7.732214 7.058352 4.996175 9.201183 7.731891 2.477645 1.448275 0.000000 2.508158 2.901107 4.547534 5.533590 5.177000 5.806906 5.458393 3.068851 7.105420 6.498267 1.398240 2.482305 2.862383 0.000000 2.774171 5.087320 4.717129 6.192812 4.887245 6.607358 5.901598 4.172409 8.150263 6.498052 2.522954 1.433145 2.485627 3.802182 0.000000 4.254269 5.337456 6.606322 7.786119 7.039761 8.015636 7.433096 5.275509 9.387158 8.192252 2.831922 2.489764 1.434317 2.462412 3.793533 0.000000 3.785545 4.285875 5.953574 6.961521 6.504432 7.173175 6.738399 4.493319 8.447845 7.646286 2.436570 2.851868 2.454007 1.430394 4.284728 1.394373 0.000000 4.871259 6.744314 7.182356 8.584564 7.398477 8.875092 8.110417 6.225809 10.376966 8.629713 3.785720 2.481009 1.434422 4.296633 2.838653 2.505969 3.774097 0.000000 4.171503 6.476788 6.033437 7.514962 6.089894 7.900518 7.115291 5.567422 9.442181 7.538142 3.791702 2.457671 2.850466 4.939901 1.397333 4.284648 5.120841 2.448953 0.000000 5.050290 7.201552 7.156289 8.620770 7.256648 8.952379 8.139582 6.464143 10.487273 8.549842 4.291366 2.850576 2.463072 5.142920 2.455012 3.780719 4.917072 1.396201 1.430704 0.000000 2.455823 3.245141 1.108395 2.180607 2.163988 2.737951 3.538931 2.129738 4.196769 4.721817 3.855541 4.552382 5.976912 4.835530 4.290879 6.651810 6.175339 6.914624 5.520312 6.731533 0.000000 4.541987 3.951933 2.166154 1.108971 2.702419 2.180772 3.278650 3.469657 2.793780 4.486892 5.906806 6.883657 8.265000 6.527145 6.782662 8.713900 7.955777 9.329474 8.038007 9.236833 2.593586 0.000000 4.080621 2.639246 2.180939 1.106140 2.942452 2.172560 2.944676 2.708940 2.789393 4.416001 5.225830 6.453495 7.697374 5.493874 6.724191 7.868677 6.904158 8.930399 8.088762 9.103205 3.087203 1.782319 0.000000 2.707013 3.762903 2.190197 3.536653 1.107783 4.757474 2.179056 2.737985 6.066388 2.761892 3.850005 4.344371 5.692380 4.868792 4.020678 6.427809 6.081572 6.532561 5.142052 6.310332 2.455580 3.724118 3.923137 0.000000 3.948767 4.376502 2.172138 2.827547 1.108818 4.164104 2.178369 3.464097 5.197450 2.802572 5.289599 5.918267 7.321524 6.221169 5.522694 8.022323 7.548695 8.179794 6.620445 7.886751 2.446678 2.488147 3.345355 1.779724 0.000000 3.861101 2.807755 2.828586 2.178468 4.338879 1.107558 4.966691 2.841349 2.177409 6.485934 4.805226 5.959445 7.107283 5.035293 6.297685 7.251653 6.344188 8.312469 7.613088 8.533937 3.023174 3.093042 2.517401 4.987974 4.768621 0.000000 4.335976 4.060910 2.814878 2.182678 4.183629 1.109532 5.179006 3.567243 2.181929 6.543370 5.526999 6.410745 7.705821 6.135457 6.348500 8.148647 7.463553 8.726893 7.547349 8.663785 2.508809 2.536616 3.089891 4.834088 4.218117 1.779434 0.000000 3.511847 2.898700 2.858074 3.486294 2.186342 4.854510 1.107754 2.768807 5.834515 2.180246 4.325026 5.348164 6.450912 4.642279 5.668308 6.655962 5.869912 7.592877 6.922814 7.798550 3.845526 3.903746 3.078090 2.555589 3.096613 4.904635 5.465768 0.000000 4.561713 3.724104 2.883199 2.832987 2.185430 4.342746 1.106850 3.534386 4.999671 2.178953 5.666611 6.697557 7.933407 6.078967 6.812001 8.223660 7.407825 9.047993 8.069520 9.111544 3.864657 2.802484 2.391098 3.095744 2.517966 4.753334 4.982912 1.772238 0.000000 6.318987 5.282604 4.274686 2.834293 5.244984 2.199803 5.707636 5.174569 1.106693 6.976719 7.539652 8.608078 9.902699 7.927639 8.633278 10.192433 9.306430 11.024806 9.888860 11.023530 4.455904 2.607185 3.157693 6.215922 5.061367 3.106057 2.549624 6.133082 5.025051 0.000000 5.993669 4.383117 4.278336 2.828695 5.365963 2.195419 5.512652 4.694822 1.106164 6.920827 7.016913 8.266850 9.433008 7.098690 8.586607 9.478474 8.423042 10.688553 9.929798 10.911472 4.759271 3.153267 2.597661 6.331339 5.527234 2.537694 3.106683 5.633605 4.796551 1.786731 0.000000 6.309524 5.166979 4.782901 3.531742 6.092553 2.202192 6.629934 5.249271 1.105267 8.058168 7.319240 8.416120 9.577154 7.530218 8.612446 9.727455 8.801197 10.731879 9.864750 10.863412 4.866189 3.811318 3.803997 6.937412 6.151444 2.525403 2.529232 6.806524 6.076845 1.787407 1.786737 0.000000 5.752783 5.410631 4.818203 5.249745 3.524920 6.778243 2.201518 5.182976 7.521658 1.105158 6.555812 7.310700 8.362841 6.965852 7.365351 8.681297 8.052588 9.304810 8.409674 9.329738 5.661290 5.169333 4.860913 3.785842 3.813159 7.095061 7.319965 2.526358 2.522837 7.508378 7.287627 8.595424 0.000000 5.607656 5.700290 4.303991 4.780575 2.821481 6.307102 2.200161 5.127831 7.095960 1.106689 6.661204 7.265872 8.487622 7.376937 6.998902 9.059966 8.566596 9.311405 7.977257 9.092177 4.900452 4.416710 4.744916 3.109462 2.611488 6.833635 6.620533 3.108059 2.548523 6.898999 7.103485 8.162052 1.786899 0.000000 4.786238 5.192537 4.287324 5.196860 2.823113 6.672074 2.198221 4.628672 7.710533 1.106324 5.555472 6.035447 7.110654 6.235487 5.884772 7.653169 7.265724 7.894655 6.808444 7.767477 4.886741 5.191192 5.126463 2.569990 3.179152 6.939685 6.994465 2.544806 3.105262 7.748923 7.696061 8.722270 1.786933 1.786361 0.000000 2.783649 2.212018 4.327840 5.058370 5.060186 5.309144 5.153018 2.803179 6.471131 6.319532 2.165842 3.469620 3.952028 1.089673 4.686103 3.445631 2.194630 5.386303 5.911896 6.207880 4.803917 6.101582 4.847547 4.978140 6.119114 4.488579 5.811237 4.275035 5.608111 7.338866 6.331504 6.911582 6.689971 7.219644 6.230600 0.000000 2.404694 4.749406 3.899879 5.382990 4.034136 5.861822 5.212397 3.664864 7.399098 5.837981 2.748814 2.180054 3.470314 4.141727 1.093081 4.666110 4.917632 3.931712 2.170596 3.451626 3.369646 5.869095 6.011554 3.200105 4.556057 5.704549 5.543682 5.152794 6.082210 7.787368 7.894416 7.911015 6.787142 6.224485 5.315377 4.844411 0.000000 5.349793 6.357249 7.701042 8.866617 8.111898 9.063888 8.458560 6.357508 10.411787 9.159991 3.927889 3.478647 2.187439 3.457748 4.669729 1.095967 2.168348 2.733732 4.920439 4.124361 7.741020 9.804004 8.922420 7.475032 9.096248 8.264596 9.196746 7.649106 9.256092 11.242401 10.481144 10.715019 9.602070 10.048949 8.578939 4.353444 5.619964 0.000000 4.675763 4.716681 6.678504 7.536515 7.266677 7.693786 7.340770 5.167864 8.851095 8.270368 3.419169 3.946937 3.449957 2.176527 5.379887 2.163928 1.095206 4.666147 6.192417 5.896163 6.997842 8.570316 7.351108 6.936818 8.338251 6.794176 8.086746 6.390648 7.924285 9.766994 8.714483 9.165781 8.563101 9.240831 7.952301 2.505305 5.994072 2.504244 0.000000 5.848908 7.570987 8.197537 9.571680 8.422840 9.828276 9.056033 7.161248 11.307994 9.550606 4.657760 3.469902 2.183177 4.927444 3.935164 2.726316 4.114165 1.096522 3.447997 2.168678 7.966201 10.352018 9.866720 7.563875 9.234077 9.204810 9.710039 8.472397 9.991674 11.998516 11.581799 11.630169 10.165905 10.274423 8.793053 5.999786 5.028211 2.494561 4.823309 0.000000 4.812685 7.165890 6.365347 7.835654 6.313970 8.242123 7.444575 6.144985 9.768300 7.756914 4.682625 3.450942 3.945977 5.917455 2.163644 5.380195 6.191930 3.435714 1.095560 2.189643 5.736973 8.228417 8.503811 5.347221 6.675108 8.081283 7.779907 7.404165 8.394300 10.111361 10.336626 10.198052 8.690146 8.056306 7.013970 6.840132 2.503994 5.998051 7.270675 4.346882 0.000000 6.115339 8.292168 8.156991 9.630382 8.199012 9.953713 9.103249 7.530740 11.489623 9.421284 5.386872 3.946015 3.456931 6.213263 3.441132 4.668854 5.893794 2.165739 2.190875 1.095505 7.680271 10.202524 10.146477 7.217955 8.765473 9.561807 9.608694 8.801385 10.095183 11.997046 11.949339 11.847720 10.207165 9.916515 8.587828 7.285621 4.350437 4.828815 6.823366 2.503615 2.514176 0.000000 C18H22O2 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 0 0 248.19139999999987 AuxInfo=1/0/N:9,10,6,7,20,19,17,4,5,18,16,15,14,13,3,12,11,8,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:42OO1CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5040220 0.1672003 0.1546853 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= 13530 NPrTT= 68382 LenC2= 11754 LenP2D= 36808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.23D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.017215424035 -847.993502798953 0.023712625082 -848.239374480003 -0.245871681050 -847.632751374016 0.606623105987 -848.407333175281 -0.774581801265 -848.448378803371 -0.041045628090 -848.452970924995 -0.004592121624 -848.453109911209 -0.000138986213 -848.453152253742 -0.000042342533 -848.453158434597 -0.000006180855 -848.453107122004 0.000051312592 -848.453107488660 -0.000000366656 -848.453107443007 0.000000045653 -848.453107677095 -0.000000234088 -848.453107689780 -0.000000012684 -848.453107691208 -0.000000001429 -848.453107691278 -0.000000000070 -848.453107691294 -0.000000000016 -848.453107691292 0.000000000003 -848.453107691 19 8.440368979369e+02 -4.932688962597e+03 1.760716832920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086262. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.05D+02 1.46D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.41D+02 2.91D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.56D-01 6.34D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.42D-04 1.23D-03. 70 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.80D-08 1.52D-05. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.92D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.55D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.464 9.384 173.360 -8.422 -43.154 179.511 453.707 24.426 304.947 -28.404 -144.633 363.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3614.600S 2017-11-20T03:09:29.000+01:00 -18.81930 -18.76988 -10.03635 -9.97426 -9.92316 -9.92182 -9.92084 -9.91110 -9.91024 -9.90974 -9.90951 -9.90771 -9.90769 -9.90721 -9.90163 -9.89232 -9.89126 -9.88887 -9.88190 -9.87902 -1.01703 -0.94820 -0.79882 -0.75402 -0.74585 -0.70905 -0.70264 -0.67718 -0.67437 -0.65485 -0.60978 -0.60559 -0.56761 -0.56249 -0.54959 -0.52648 -0.52123 -0.49809 -0.46813 -0.45552 -0.44863 -0.43538 -0.42305 -0.41618 -0.40589 -0.40292 -0.38669 -0.38535 -0.38024 -0.37791 -0.37611 -0.35863 -0.35474 -0.34754 -0.34460 -0.34106 -0.33260 -0.32422 -0.31633 -0.31082 -0.30621 -0.30483 -0.29628 -0.29146 -0.28822 -0.28644 -0.28192 -0.27545 -0.27243 -0.24510 -0.23059 -0.22619 -0.19347 -0.07728 -0.05227 -0.04512 -0.00356 0.04707 0.05566 0.08320 0.08805 0.09098 0.10550 0.10794 0.11425 0.11696 0.12623 0.12857 0.13248 0.13353 0.13475 0.14566 0.15100 0.15210 0.15525 0.15905 0.16364 0.16754 0.17645 0.18001 0.18332 0.18350 0.18592 0.19643 0.19938 0.20170 0.21547 0.21946 0.22356 0.22688 0.23179 0.23946 0.24670 0.25233 0.25407 0.25603 0.26148 0.26796 0.27356 0.27871 0.27980 0.29161 0.29644 0.29988 0.30502 0.30948 0.31897 0.32805 0.32941 0.33541 0.34092 0.34280 0.34743 0.35288 0.35900 0.36378 0.36942 0.37637 0.38064 0.38591 0.39328 0.39403 0.39592 0.40307 0.40885 0.41720 0.42138 0.42398 0.42701 0.43921 0.44604 0.45643 0.46598 0.47178 0.47652 0.48457 0.48973 0.49328 0.50545 0.52730 0.53647 0.56509 0.57076 0.57743 0.58411 0.59190 0.61670 0.62740 0.63222 0.64557 0.67234 0.68542 0.70147 0.71579 0.72774 0.75595 0.76963 0.77600 0.80579 0.81905 0.83849 0.88099 0.88472 0.89516 0.91125 0.92834 0.95243 0.96047 0.97065 0.97262 0.98092 0.99628 1.00635 1.02065 1.03635 1.03977 1.04184 1.05253 1.06093 1.07590 1.08431 1.09717 1.11434 1.12713 1.13514 1.13780 1.16515 1.17836 1.18481 1.20500 1.21523 1.22512 1.24960 1.25805 1.28266 1.32237 1.33940 1.37663 1.42564 1.43523 1.47893 1.50410 1.73316 1.77664 22.26226 22.41246 22.47167 22.52775 22.55807 22.56117 22.57145 22.60546 22.61581 22.64991 22.65360 22.66796 22.67921 22.68710 22.69014 22.71803 22.76018 22.78888 41.52293 41.56187 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 41 42 O O 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 H H H -0.305400 -0.215844 -0.155161 -0.405875 -0.401294 -0.372948 -0.372983 0.178077 -0.697295 -0.692082 0.262055 0.104142 0.430591 -0.351219 -0.363817 -0.455657 -0.227697 -0.420291 -0.234344 -0.238923 0.235544 0.195181 0.224991 0.218542 0.204967 0.224538 0.189078 0.221009 0.215340 0.206175 0.215874 0.217885 0.219614 0.206984 0.211654 0.302109 0.263037 0.238632 0.229229 0.238793 0.228446 0.228342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.305400 -0.215844 0.080382 0.014297 0.022215 0.040668 0.063367 0.178077 -0.057359 -0.053829 0.262055 0.104142 0.430591 -0.049110 -0.100780 -0.217025 0.001532 -0.181499 -0.005898 -0.010581 0.00000 1.02993922e-01 5.00909740e-01 -4.57561324e-01 2.66463848e+02 9.38439890e+00 1.73360020e+02 -8.42162909e+00 -4.31543492e+01 1.79511431e+02 -6.6080 -3.9331 -0.0008 -0.0007 0.0003 6.5652 13.0663 22.9933 52.7622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4453 22.9394 52.7539 55.0508 60.9958 75.0115 78.3325 101.7753 115.8675 155.0007 177.3137 201.7808 207.4261 229.7639 234.8879 240.7465 268.0807 286.7605 297.4908 318.6064 419.5304 419.7800 431.4391 469.9118 504.0726 509.9744 518.0134 570.7642 596.7663 631.5557 639.1436 708.1151 725.0537 741.1374 748.0865 749.6853 780.2401 786.5161 792.0248 816.6270 846.5634 856.6467 870.3964 884.4201 902.1867 912.6422 925.7636 968.6305 971.5865 986.8796 996.4628 1016.9221 1026.6351 1032.5875 1050.4758 1057.7741 1062.4476 1077.0070 1089.7054 1109.7162 1132.2025 1144.9502 1159.2593 1172.0204 1181.4577 1213.3870 1222.3933 1232.0410 1236.9478 1240.9285 1264.2813 1286.8069 1291.7418 1304.2010 1319.1549 1346.4846 1357.9936 1364.7865 1374.2489 1389.2021 1389.7606 1402.8778 1422.0798 1440.2698 1449.4257 1455.4814 1463.8504 1471.2302 1474.8686 1477.1179 1477.4334 1484.3805 1487.3265 1512.5331 1577.9557 1596.9668 1633.5906 1642.5897 2967.9255 2971.2826 2972.8738 2973.4805 2980.7111 2985.1403 2997.8354 3019.3690 3020.8963 3044.5189 3051.8789 3070.7045 3071.3917 3074.1784 3075.3239 3123.2699 3129.7606 3137.0232 3155.2883 3156.9333 3176.3304 3212.3630 4.2531 4.5737 5.4864 3.4738 2.7896 1.7145 1.9954 3.7331 3.4879 4.5395 4.1218 2.9951 2.3492 1.1439 1.5754 2.7311 4.0867 4.0205 3.2650 3.3359 3.3627 4.0346 3.5652 3.3316 5.2361 6.8896 5.1414 3.3617 4.8463 4.2987 3.4797 5.3712 2.1198 1.1363 1.7637 1.4485 3.9581 1.9839 4.0318 1.5275 2.2333 1.3607 2.5766 1.6496 1.7206 1.6457 1.3838 1.3735 2.8987 1.3509 1.3342 3.5234 2.1678 2.2043 2.2200 2.1444 2.3754 2.1607 2.9487 1.8080 2.3324 1.5052 2.1137 1.0818 1.3396 1.9142 1.3268 1.3836 1.9401 1.2835 1.6587 1.2887 1.1389 1.1262 1.3288 1.4561 1.5589 1.4855 2.1387 1.2125 1.2147 3.4946 4.6356 2.7425 2.4350 1.0789 1.0778 1.0657 1.0553 1.0426 1.0427 1.0706 1.0836 3.8282 7.3691 5.6998 7.4513 9.5351 1.0593 1.0503 1.0382 1.0459 1.0632 1.0607 1.0815 1.0964 1.0987 1.1025 1.1006 1.1010 1.1013 1.0994 1.0994 1.0862 1.0872 1.0902 1.0969 1.0965 1.0968 1.0940 0.0004 0.0014 0.0090 0.0062 0.0061 0.0057 0.0072 0.0228 0.0276 0.0643 0.0764 0.0718 0.0596 0.0356 0.0512 0.0933 0.1730 0.1948 0.1702 0.1995 0.3487 0.4189 0.3910 0.4334 0.7839 1.0557 0.8129 0.6452 1.0169 1.0102 0.8375 1.5868 0.6566 0.3677 0.5816 0.4796 1.4197 0.7231 1.4901 0.6002 0.9430 0.5883 1.1501 0.7603 0.8251 0.8076 0.6988 0.7593 1.6122 0.7752 0.7806 2.1468 1.3462 1.3847 1.4433 1.4136 1.5798 1.4767 2.0630 1.3118 1.7616 1.1626 1.6736 0.8755 1.1017 1.6605 1.1681 1.2374 1.7489 1.1645 1.5621 1.2573 1.1196 1.1286 1.3624 1.5554 1.6938 1.6303 2.3797 1.3787 1.3823 4.0522 5.5234 3.3518 3.0140 1.3467 1.3607 1.3591 1.3525 1.3403 1.3409 1.3899 1.4123 5.1601 10.8107 8.5645 11.7156 15.1577 5.4978 5.4633 5.4064 5.4485 5.5653 5.5691 5.7264 5.8889 5.9072 6.0208 6.0397 6.1165 6.1213 6.1218 6.1260 6.2426 6.2746 6.3211 6.4339 6.4386 6.5198 6.6515 0.0026 0.5548 0.2825 0.0827 0.1831 0.0275 0.1572 1.5998 0.4384 1.7501 2.7662 0.2521 0.7909 0.0681 0.5942 0.9089 1.4066 4.7444 0.8886 4.3563 5.7285 5.8183 6.8825 0.0139 0.5053 0.2620 0.5716 11.9897 2.2118 2.4770 0.8891 5.2769 5.8997 4.0081 9.5036 2.6083 1.3458 62.8158 8.3891 87.7612 0.1956 0.9784 0.4203 6.8082 10.2066 21.3382 1.0474 0.8518 5.2415 5.6318 0.0739 25.3938 10.2009 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