Gaussian 09 GINC-KIMIK2063 CBGUSER 000189512 EM64L-G09RevD.01 24-Oct-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 265.1658095999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,18,19,20,1,2,3,4/E:(17,18,19)/CRV:13.2,14.2,15.3,20.1/rA:45FFFO1CCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s4s18;s1s2s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15025.inp" -scrdir="/scratch/" chk=000189512.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189512 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 19 19 19 16 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 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1 1 1 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 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 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 R44 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 20 19 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 18 19 20 1.3393 1.3359 1.3394 1.2004 1.5347 1.5347 1.1073 1.107 1.5347 1.1071 1.1073 1.5347 1.1076 1.1071 1.5347 1.107 1.1072 1.5344 1.1076 1.1071 1.5345 1.1072 1.107 1.5334 1.1072 1.1088 1.5353 1.1069 1.107 1.5403 1.1088 1.1083 1.5271 1.1076 1.1076 1.4369 1.1181 1.1184 1.0959 1.0959 1.0957 1.2097 1.4163 1.5731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 14 14 14 43 43 44 4 4 18 1 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 20 20 20 20 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 18 20 20 2 3 19 3 19 19 111.392 109.8067 109.845 109.8943 109.9449 105.8067 111.4261 109.9199 109.878 109.8555 109.8356 105.7708 111.3916 109.8065 109.8449 109.887 109.985 105.773 111.4302 109.9084 109.8833 109.8484 109.8296 105.7866 111.2995 109.7261 109.8211 109.9422 110.0536 105.854 111.4354 109.8622 109.8832 109.8574 109.8689 105.7785 111.2582 109.8683 109.7812 110.1583 109.8955 105.7323 111.4884 109.9751 109.9613 109.7775 109.7666 105.7101 112.1763 109.9962 109.9987 109.7854 108.8238 105.8584 111.7174 109.8654 109.8542 109.7078 109.6999 105.8261 112.4529 109.6013 109.9651 109.7088 109.8419 105.0047 111.609 111.6209 111.1825 107.3714 107.4072 107.4202 128.0775 118.9726 112.9499 104.8664 104.8025 113.9814 104.8632 113.3792 113.9671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 15 17 15 17 17 18 17 18 18 19 18 19 6 10 6 10 -1 -1 -2 -2 180.3757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.327 179.8013 180.3961 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 D109 D110 D111 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 41 41 42 42 4 4 4 18 18 18 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 43 44 45 43 44 45 43 44 45 4 20 4 20 4 20 1 2 3 1 2 3 -179.9384 -57.9131 58.0904 58.088 -179.8868 -63.8832 -57.8745 64.1508 -179.8456 -179.9361 -57.9722 57.9494 -58.0132 63.9507 179.8723 58.0578 -179.9783 -64.0567 -179.9732 58.0158 -58.0033 57.9643 -64.0467 179.9342 -57.9775 -179.9885 63.9924 -179.8168 58.2659 -57.6936 58.2659 -63.6514 -179.6109 -57.7832 -179.7006 64.34 -179.98 58.0258 -57.9567 -57.9343 -179.9286 64.0889 58.019 -63.9753 -179.9578 -179.782 57.9575 -57.9137 -57.9902 179.7493 63.8781 58.2294 -64.031 -179.9022 -179.981 58.0125 -57.9979 -57.984 -179.9905 63.999 57.9875 -64.019 179.9705 -178.9432 58.5557 -57.6686 -56.8507 -179.3517 64.4239 59.2549 -63.2462 -179.4706 179.9971 -58.0066 58.0186 -57.8824 64.114 -179.8609 57.9016 179.898 -64.0769 -68.2164 169.4729 54.5269 54.404 -67.9066 177.1473 169.8364 47.5257 -67.4204 -60.0877 60.0737 -179.9948 177.8253 -62.0133 57.9182 61.9795 -177.8591 -57.9276 3.6387 -176.3794 125.8838 -54.1342 -119.181 60.801 -119.94 -0.057 119.8109 60.0882 179.9711 -60.1609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 9993 LenP2D= 30805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.17D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00230 0.00251 0.00300 0.00306 0.00307 0.00307 0.00307 0.00308 0.00310 0.00310 0.00325 0.00407 0.00903 0.03054 0.03278 0.03397 0.03406 0.03407 0.03411 0.03413 0.03418 0.03428 0.03435 0.03479 0.03496 0.03757 0.04753 0.04768 0.04769 0.04770 0.04771 0.04773 0.04775 0.04788 0.04807 0.04855 0.04951 0.05480 0.05546 0.05569 0.06580 0.08312 0.08394 0.08402 0.08405 0.08406 0.08424 0.08434 0.08436 0.08438 0.08440 0.09901 0.10500 0.11264 0.12197 0.12252 0.12262 0.12262 0.12276 0.12283 0.12285 0.12285 0.12288 0.12324 0.13321 0.15975 0.16000 0.16029 0.17942 0.21839 0.21903 0.21906 0.21908 0.21909 0.21910 0.21910 0.21912 0.21953 0.22290 0.23601 0.24026 0.24960 0.25126 0.25432 0.28456 0.28946 0.28993 0.28993 0.28995 0.28997 0.29010 0.29016 0.29098 0.29577 0.30775 0.31567 0.31821 0.32433 0.32734 0.32756 0.32850 0.32851 0.32855 0.32862 0.32890 0.32892 0.32899 0.32902 0.32903 0.32908 0.32912 0.32914 0.32915 0.32917 0.32923 0.32932 0.33079 0.33149 0.34137 0.34144 0.34208 0.37372 0.40287 0.43023 0.49261 0.57397 0.95474 0.99655 RFO step: Lambda=-5.82864208D-08. 1 2 3 0.00118031 0.00000109 0.00000000 0.00000087 0.00000005 0.00000005 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 R44 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D109 D110 D111 2.67477 2.63485 2.67468 2.37402 2.92023 2.92007 2.09798 2.09831 2.92026 2.09817 2.09786 2.92027 2.09732 2.09797 2.92053 2.09829 2.09814 2.91968 2.09755 2.09833 2.92037 2.09813 2.09830 2.91710 2.09795 2.09511 2.92138 2.09836 2.09827 2.94059 2.09199 2.09351 2.91807 2.09635 2.09620 2.77077 2.09567 2.09693 2.09105 2.09107 2.08943 2.34241 2.70395 2.95923 1.97837 1.90630 1.90632 1.90680 1.90765 1.85429 1.97724 1.90746 1.90710 1.90703 1.90690 1.85407 1.97527 1.90728 1.90728 1.90727 1.90802 1.85485 1.97892 1.90717 1.90681 1.90652 1.90643 1.85381 1.97546 1.90623 1.90630 1.90667 1.90984 1.85550 1.97837 1.90684 1.90716 1.90672 1.90682 1.85379 1.96574 1.90883 1.90796 1.90952 1.90989 1.85883 1.97859 1.90830 1.90812 1.90549 1.90551 1.85366 1.98100 1.91536 1.91453 1.90541 1.87862 1.86507 1.97199 1.90493 1.90485 1.91224 1.91195 1.85413 1.99098 1.92367 1.91343 1.88854 1.89096 1.85071 1.93646 1.93663 1.94741 1.87778 1.88136 1.88141 2.20129 2.08851 1.99339 1.87980 1.86664 1.93552 1.87990 1.96234 1.93575 3.15799 3.09969 3.14490 3.16053 3.13929 -1.01309 1.00891 1.00885 3.13965 -1.12153 -1.01234 1.11847 3.14046 3.13649 -1.01704 1.00589 -1.01653 1.11313 3.13606 1.00568 3.13533 -1.12492 3.14067 1.00957 -1.01180 1.00963 -1.12147 3.14034 -1.01202 3.14007 1.11870 3.13424 1.00600 -1.01658 1.00459 -1.12365 3.13695 -1.01875 3.13619 1.11361 3.14108 1.01035 -1.01101 -1.01064 -3.14137 1.12046 1.01015 -1.12058 3.14125 3.12886 1.00167 -1.02729 -1.02633 3.12967 1.10071 0.99847 -1.12872 3.12551 -3.13991 1.01290 -1.00964 -1.00910 -3.13948 1.12116 1.01199 -1.11838 -3.14093 -3.14057 1.00547 -1.03856 -1.01378 3.13227 1.08824 1.01666 -1.12048 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0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00006 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00012 -0.00005 -0.00007 0.00010 -0.00002 -0.00007 0.00010 0.00000 -0.00010 0.00030 0.00076 0.00048 0.00132 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00011 0.00009 0.00009 0.00012 0.00010 0.00010 0.00012 0.00009 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00002 -0.00006 -0.00006 0.00000 -0.00008 -0.00008 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00032 -0.00030 -0.00033 -0.00025 -0.00023 -0.00026 -0.00025 -0.00023 -0.00026 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00139 0.00043 -0.00193 -0.00012 -0.00197 -0.00015 -0.00031 -0.00024 -0.00018 -0.00078 -0.00070 -0.00065 2.67484 2.63448 2.67476 2.37399 2.92021 2.92006 2.09797 2.09830 2.92025 2.09816 2.09786 2.92025 2.09732 2.09796 2.92051 2.09827 2.09813 2.91967 2.09754 2.09832 2.92036 2.09813 2.09829 2.91710 2.09795 2.09510 2.92136 2.09835 2.09826 2.94061 2.09200 2.09349 2.91802 2.09635 2.09620 2.77071 2.09568 2.09698 2.09103 2.09105 2.08940 2.34236 2.70389 2.95927 1.97833 1.90632 1.90633 1.90682 1.90767 1.85428 1.97720 1.90747 1.90711 1.90705 1.90692 1.85406 1.97524 1.90729 1.90729 1.90729 1.90802 1.85484 1.97888 1.90719 1.90683 1.90653 1.90644 1.85380 1.97543 1.90625 1.90630 1.90668 1.90986 1.85548 1.97833 1.90685 1.90717 1.90674 1.90684 1.85378 1.96573 1.90884 1.90798 1.90954 1.90987 1.85881 1.97855 1.90832 1.90814 1.90550 1.90553 1.85364 1.98098 1.91540 1.91450 1.90546 1.87859 1.86507 1.97197 1.90495 1.90486 1.91224 1.91195 1.85413 1.99094 1.92367 1.91349 1.88855 1.89093 1.85071 1.93648 1.93665 1.94739 1.87776 1.88136 1.88141 2.20141 2.08846 1.99332 1.87990 1.86662 1.93545 1.88000 1.96234 1.93565 3.15829 3.10045 3.14539 3.16185 3.13927 -1.01311 1.00888 1.00882 3.13963 -1.12157 -1.01236 1.11845 3.14044 3.13647 -1.01707 1.00587 -1.01654 1.11311 3.13604 1.00566 3.13531 -1.12494 3.14068 1.00959 -1.01179 1.00963 -1.12146 3.14035 -1.01201 3.14008 1.11871 3.13420 1.00595 -1.01662 1.00454 -1.12370 3.13691 -1.01880 3.13614 1.11357 3.14109 1.01035 -1.01099 -1.01063 -3.14137 1.12047 1.01015 -1.12059 3.14125 3.12897 1.00176 -1.02719 -1.02621 3.12976 1.10081 0.99859 -1.12863 3.12561 -3.13992 1.01290 -1.00965 -1.00911 -3.13948 1.12116 1.01198 -1.11838 -3.14093 -3.14058 1.00539 -1.03864 -1.01376 3.13221 1.08818 1.01666 -1.12056 3.11860 -3.13980 -1.00770 1.01172 -1.00786 1.12423 -3.13952 1.01166 -3.13943 -1.12000 -1.11329 3.04146 1.01062 1.02942 -1.09902 -3.12986 3.04778 0.91933 -1.11150 -1.04222 1.04433 -3.14045 3.11297 -1.08367 1.01473 1.08546 -3.11118 -1.01277 0.04820 -3.08936 2.19004 -0.94752 -2.08982 1.05581 -2.10771 -0.00188 2.10421 1.03333 3.13915 -1.03794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000012 0.005795 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.781962e-08 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 R44 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 20 19 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 18 19 20 1.4154 1.3943 1.4154 1.2563 1.5453 1.5452 1.1102 1.1104 1.5453 1.1103 1.1101 1.5453 1.1099 1.1102 1.5455 1.1104 1.1103 1.545 1.11 1.1104 1.5454 1.1103 1.1104 1.5437 1.1102 1.1087 1.5459 1.1104 1.1104 1.5561 1.107 1.1078 1.5442 1.1093 1.1093 1.4662 1.109 1.1096 1.1065 1.1065 1.1057 1.2395 1.4309 1.566 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A77 A78 A79 A80 A81 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 14 14 14 43 43 44 4 4 18 1 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 20 20 20 20 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 18 20 20 2 3 19 3 19 19 113.3523 109.223 109.2243 109.2517 109.3002 106.2433 113.2873 109.2894 109.2689 109.2647 109.2574 106.2303 113.1748 109.279 109.2788 109.2788 109.3212 106.2753 113.384 109.273 109.2524 109.2356 109.2302 106.2156 113.1855 109.219 109.2229 109.244 109.4258 106.3123 113.3524 109.2541 109.2724 109.2469 109.2526 106.2145 112.6289 109.3678 109.3181 109.4074 109.4286 106.503 113.3651 109.3376 109.327 109.1768 109.1779 106.2069 113.5031 109.7422 109.6944 109.1721 107.6371 106.8608 112.9867 109.1447 109.1396 109.5634 109.5468 106.234 114.0745 110.2183 109.6316 108.2054 108.3438 106.0379 110.951 110.9609 111.5783 107.5887 107.7942 107.7968 126.1247 119.6626 114.2126 107.7045 106.9505 110.897 107.7101 112.4336 110.9105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 15 17 15 17 18 17 18 19 18 6 10 6 -1 -1 -2 180.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5993 180.1897 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 D109 D110 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 41 41 42 42 4 4 4 18 18 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 43 44 45 43 44 45 43 44 45 4 20 4 20 4 20 1 2 3 1 2 179.8682 -58.0455 57.8064 57.8027 179.8889 -64.2592 -58.0029 64.0834 179.9352 179.7078 -58.2721 57.6334 -58.2426 63.7774 179.6829 57.6212 179.6413 -64.4532 179.9473 57.8443 -57.9716 57.8473 -64.2557 179.9284 -57.9844 179.9126 64.0966 179.579 57.6396 -58.2456 57.5588 -64.3806 179.7342 -58.3703 179.6903 63.8051 179.9709 57.8887 -57.9264 -57.9053 -179.9875 64.1974 57.8775 -64.2046 179.9802 179.2702 57.3914 -58.8592 -58.8044 179.3168 63.0662 57.2081 -64.6707 179.0787 -179.9035 58.035 -57.8482 -57.8174 -179.8789 64.2379 57.9828 -64.0787 -179.962 -179.9416 57.6092 -59.505 -58.0852 179.4656 62.3514 58.2503 -64.1988 178.687 -179.8984 -57.738 57.9662 -57.7474 64.413 -179.8828 57.9634 -179.8763 -64.172 -63.7682 174.2799 57.9234 58.9958 -62.9561 -179.3126 174.6391 52.6872 -63.6694 -59.7149 59.835 -179.935 178.3597 -62.0904 58.1396 62.1919 -178.2582 -58.0281 2.8414 -177.0316 125.5907 -54.2823 -119.6247 60.5023 -120.7448 -0.0942 120.573 59.2498 179.9004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 265.1658095999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,18,19,20,1,2,3,4/E:(17,18,19)/CRV:13.2,14.2,15.3,20.1/rA:45FFFO1CCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s4s18;s1s2s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.120531 0.000000 2.122374 2.120524 0.000000 3.341793 2.690479 3.340904 0.000000 10.363815 10.579086 9.892838 8.138562 0.000000 11.328082 11.314579 10.649088 8.891637 1.534701 0.000000 8.993746 9.229054 8.422216 6.908181 1.534658 2.535471 0.000000 12.700136 12.696804 12.115207 10.199071 2.536001 1.534676 3.900642 0.000000 8.147943 8.688333 7.862566 6.427510 2.535469 3.900342 1.534705 5.071470 0.000000 13.734600 13.555034 12.990127 11.102850 3.901066 2.536065 5.071536 1.534704 6.398117 0.000000 6.807060 7.430804 6.429337 5.409934 3.899172 5.069364 2.533894 6.396504 1.534435 7.605428 0.000000 15.100923 14.945215 14.441182 12.436455 5.071969 3.900929 6.398185 2.535968 7.607438 1.534463 8.915647 0.000000 6.183720 7.205078 6.215301 5.407036 5.067669 6.393964 3.896768 7.603669 2.532200 8.913454 1.533409 10.139637 0.000000 16.181946 15.885853 15.394345 13.430579 6.399855 5.073284 7.608756 3.902096 8.918622 2.537220 10.142647 1.535252 11.441375 0.000000 4.973748 6.192371 4.974849 4.890400 6.409090 7.620107 5.084665 8.928896 3.910639 10.156155 2.550843 11.455808 1.540275 12.693364 0.000000 17.536934 17.269880 16.824233 14.767491 7.606552 6.396060 8.915257 5.070553 10.142019 3.897590 11.440211 2.534592 12.674215 1.527117 13.984107 0.000000 3.785805 4.807017 3.786571 3.491987 6.844366 7.940685 5.462687 9.300444 4.478486 10.446943 3.081832 11.790340 2.475403 12.965985 1.436884 14.294093 0.000000 2.955373 3.668057 2.955743 2.354529 7.416776 8.400931 6.039807 9.774799 5.228191 10.841761 3.906077 12.204312 3.537778 13.319428 2.646593 14.667203 1.209727 0.000000 2.445675 2.434608 2.445517 1.200400 8.250070 9.102124 6.913918 10.466835 6.279747 11.435393 5.063140 12.802554 4.864141 13.841402 4.062832 15.199515 2.625949 1.416280 0.000000 1.339346 1.335919 1.339394 2.396906 9.702461 10.533759 8.310109 11.936699 7.658558 12.873848 6.327455 14.272045 6.002361 15.277848 4.902825 16.662823 3.555103 2.493615 1.573136 0.000000 10.332855 10.536116 10.048861 7.986161 1.107276 2.175546 2.176632 2.766986 2.767072 4.194468 4.195085 5.191197 5.187695 6.582564 6.595250 7.687142 6.935899 7.436586 8.197868 9.711250 0.000000 10.885567 11.276108 10.472610 8.898790 1.107025 2.175849 2.177092 2.765782 2.768113 4.194179 4.194150 5.190025 5.189152 6.582087 6.588350 7.686123 7.232620 7.944324 8.902758 10.317790 1.766170 0.000000 11.513808 11.511555 10.671810 9.225517 2.176832 1.107055 2.766603 2.175985 4.195080 2.766746 5.188068 4.194451 6.578049 5.192297 7.698239 6.578153 8.087240 8.595667 9.343665 10.695103 3.093205 2.540873 0.000000 10.994574 10.790070 10.258752 8.350802 2.176469 1.107287 2.767455 2.175903 4.194721 2.766633 5.189942 4.194483 6.577479 5.192137 7.705208 6.578074 7.824484 8.130497 8.676730 10.113410 2.538141 3.093156 1.765784 0.000000 8.570165 8.578052 7.922857 6.196740 2.175766 2.765523 1.107623 4.193826 2.176839 5.189731 2.767222 6.580565 4.191511 7.687665 5.211634 9.046029 5.292615 5.657833 6.343607 7.770511 2.538970 3.093677 3.088287 2.534836 0.000000 9.227988 9.471042 8.452462 7.334382 2.175857 2.765725 1.107087 4.193502 2.177693 5.189766 2.764687 6.580167 4.192715 7.687634 5.202021 9.045710 5.674864 6.309238 7.230404 8.515193 3.093315 2.540590 2.534463 3.090063 1.766103 0.000000 13.129087 13.282870 12.592579 10.815338 2.767888 2.176643 4.195262 1.107029 5.191838 2.175898 6.580304 2.766362 7.685082 4.195398 9.058145 5.190409 9.589517 10.180655 10.988435 12.441697 3.091515 2.535436 2.540140 3.093330 4.735581 4.393495 0.000000 12.675736 12.662182 12.243937 10.079060 2.767451 2.176420 4.195470 1.107160 5.191324 2.175756 6.581443 2.766796 7.684347 4.195376 9.063742 5.190655 9.368594 9.790640 10.426756 11.944854 2.536106 3.088748 3.093195 2.539298 4.394253 4.735384 1.765846 0.000000 8.105264 8.631669 8.054239 6.228622 2.766634 4.193210 2.174794 5.190868 1.107650 6.580622 2.177330 7.687519 2.764223 9.050306 4.207681 10.202694 4.614492 5.252689 6.206778 7.665781 2.535633 3.093223 4.735126 4.391052 2.535895 3.093418 5.372519 5.071737 0.000000 8.803335 9.525969 8.582752 7.366818 2.763343 4.192279 2.175621 5.187494 1.107123 6.578930 2.178360 7.684187 2.767646 9.048271 4.199576 10.199493 5.053254 5.954038 7.116399 8.425926 3.085779 2.533517 4.394265 4.733916 3.093402 2.542824 5.068952 5.365962 1.767097 0.000000 13.460521 13.120130 12.671877 10.674351 4.195079 2.767389 5.191240 2.176175 6.581424 1.107162 7.686056 2.175902 9.045657 2.768242 10.219839 4.190305 10.358577 10.633276 11.099489 12.531954 4.393215 4.735273 3.090159 2.535584 5.070420 5.369568 3.092940 2.538740 6.708063 6.936355 0.000000 13.887689 13.719364 13.008251 11.371510 4.195308 2.767120 5.190682 2.176356 6.581671 1.107045 7.684714 2.175962 9.046078 2.768401 10.214524 4.190502 10.558341 10.992887 11.628085 13.005692 4.735763 4.394617 2.535565 3.089517 5.368344 5.070028 2.539963 3.092972 6.938258 6.709244 1.765765 0.000000 7.117176 7.733285 6.472981 5.948286 4.191409 5.187037 2.764212 6.577428 2.176016 7.683337 1.107161 9.045390 2.178825 10.200463 2.779409 11.540438 3.447153 4.314619 5.491257 6.598391 4.734443 4.391205 5.066715 5.368400 3.090740 2.532254 6.706084 6.936445 3.094186 2.542268 7.806724 7.602279 0.000000 6.236479 6.603929 5.757757 4.465295 4.192254 5.186573 2.763151 6.578460 2.176107 7.683292 1.108776 9.046465 2.176673 10.200636 2.794931 11.541444 2.768487 3.283892 4.250612 5.598975 4.394230 4.734681 5.364032 5.067757 2.532925 3.084689 6.936578 6.709679 2.539414 3.095364 7.603338 7.803791 1.766606 0.000000 15.464629 15.447323 14.845106 12.947794 5.193336 4.196711 6.583372 2.768827 7.689646 2.177193 9.049800 1.106873 10.202221 2.175355 11.558183 2.766102 12.020983 12.532984 13.233590 14.698190 5.372692 5.072629 4.395831 4.737094 6.939728 6.710787 2.537193 3.091503 7.812749 7.606144 3.093722 2.540866 9.140734 9.311453 0.000000 15.082138 14.917684 14.551115 12.340105 5.192942 4.196640 6.583554 2.768527 7.689209 2.177074 9.050680 1.106950 10.201613 2.175273 11.562618 2.766115 11.845743 12.218693 12.771611 14.280664 5.073354 5.370105 4.736967 4.395858 6.711780 6.939450 3.090279 2.537248 7.608984 7.806889 2.540458 3.093666 9.311081 9.143935 1.764662 0.000000 6.116741 7.126015 6.446121 5.159083 5.193422 6.582033 4.194896 7.690118 2.769748 9.050994 2.177954 10.206176 1.108764 11.550133 2.181280 12.729143 2.704111 3.563483 4.759079 6.000978 5.074186 5.377396 6.940152 6.708216 4.390906 4.737715 7.815682 7.610286 2.538556 3.099710 9.142770 9.314340 3.097488 2.537351 10.302497 10.147530 0.000000 7.023000 8.195140 7.105297 6.494288 5.186117 6.578135 4.192383 7.682869 2.762526 9.046321 2.177648 10.198998 1.108313 11.545025 2.168509 12.722106 3.404781 4.540775 5.903699 6.954247 5.363514 5.068349 6.710103 6.935887 4.734451 4.396938 7.603783 7.803586 3.084344 2.534833 9.309355 9.142444 2.548081 3.096184 10.140973 10.291398 1.768985 0.000000 16.312920 16.027156 15.410440 13.654389 6.584077 5.193382 7.689426 4.196839 9.051943 2.768927 10.202977 2.177011 11.545737 1.107581 12.740856 2.167852 13.056697 13.443551 14.001871 15.389947 6.940811 6.712227 5.073523 5.371951 7.810152 7.607986 4.395803 4.737174 9.314369 9.144134 3.091965 2.537958 10.140235 10.292490 2.539507 3.092936 11.758416 11.621190 0.000000 15.950305 15.516686 15.127141 13.078805 6.583680 5.193320 7.689562 4.196539 9.051494 2.768874 10.203729 2.176917 11.545127 1.107648 12.744850 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10.582334 8.945303 1.110378 2.179662 2.180573 2.810112 2.806114 4.252339 4.250688 5.281673 5.262742 6.690559 6.688885 7.818621 7.341375 8.076740 9.019602 10.454415 1.776269 0.000000 11.676189 11.644914 10.799139 9.274269 2.180453 1.110306 2.812614 2.180144 4.252099 2.811442 5.283065 4.254016 6.679283 5.284732 7.836541 6.687731 8.222057 8.746876 9.473177 10.846887 3.095478 2.534763 0.000000 11.137694 10.898947 10.384164 8.390369 2.180065 1.110142 2.810355 2.179926 4.253479 2.812332 5.279626 4.254235 6.683261 5.284669 7.837288 6.688115 7.955468 8.278887 8.802442 10.250290 2.535460 3.095310 1.776011 0.000000 8.670435 8.666142 8.010787 6.203523 2.179909 2.814025 1.109855 4.254340 2.179996 5.286929 2.805182 6.693262 4.247087 7.831151 5.292882 9.206216 5.373298 5.758997 6.427400 7.871858 2.532542 3.095775 3.140928 2.585323 0.000000 9.351621 9.584810 8.538586 7.352966 2.180161 2.809161 1.110197 4.252533 2.180801 5.282348 2.812345 6.690732 4.244513 7.827421 5.293704 9.203359 5.760998 6.412822 7.317394 8.632347 3.095481 2.538127 2.582267 3.129791 1.776217 0.000000 13.294621 13.429688 12.738854 10.886629 2.809637 2.180296 4.252897 1.110365 5.277436 2.179938 6.687031 2.810937 7.806340 4.254354 9.206995 5.276048 9.742876 10.354274 11.140887 12.609287 3.130569 2.580834 2.536301 3.095648 4.788560 4.447314 0.000000 12.824565 12.788192 12.388912 10.144271 2.810277 2.179969 4.251811 1.110286 5.279479 2.179809 6.684913 2.810604 7.810666 4.253090 9.208320 5.275759 9.519459 9.962405 10.576592 12.099964 2.579836 3.134501 3.095602 2.534674 4.443994 4.786054 1.776002 0.000000 8.192983 8.752501 8.154004 6.280061 2.804845 4.249811 2.179310 5.275444 1.109974 6.686129 2.179362 7.819009 2.802788 9.202567 4.256298 10.375344 4.689807 5.363637 6.313104 7.783183 2.577658 3.123371 4.784722 4.446858 2.536125 3.095441 5.450274 5.157476 0.000000 8.904217 9.656528 8.665603 7.412308 2.809825 4.250162 2.179668 5.279331 1.110388 6.686989 2.182025 7.822342 2.793202 9.204257 4.250515 10.378381 5.122686 6.053760 7.211033 8.544836 3.138379 2.578433 4.440338 4.786316 3.095154 2.533293 5.159260 5.461057 1.776895 0.000000 13.647319 13.259605 12.839853 10.753738 4.253790 2.811626 5.283626 2.180117 6.690763 1.110284 7.824652 2.179952 9.199011 2.810904 10.400466 4.250752 10.537768 10.828277 11.269050 12.708924 4.445660 4.787248 3.134164 2.583985 5.169298 5.459799 3.095510 2.535234 6.814016 7.040648 0.000000 14.090354 13.879681 13.178195 11.457028 4.253785 2.812244 5.284922 2.180420 6.689597 1.110372 7.826901 2.180090 9.195794 2.812321 10.399741 4.250677 10.740451 11.190272 11.800657 13.195138 4.786708 4.444902 2.583579 3.136438 5.468737 5.165843 2.535624 3.095635 7.038674 6.809680 1.775993 0.000000 7.200044 7.833551 6.516481 5.946343 4.250692 5.277918 2.805329 6.687480 2.181125 7.823008 1.110188 9.205069 2.180441 10.387331 2.823056 11.745932 3.476183 4.361914 5.532337 6.681100 4.784018 4.449286 5.162788 5.451877 3.120834 2.580531 6.815582 7.037431 3.095838 2.542619 7.941829 7.746355 0.000000 6.298918 6.694096 5.827579 4.463202 4.252514 5.287915 2.815462 6.691398 2.179363 7.832400 1.108683 9.210021 2.179594 10.395863 2.824086 11.751452 2.797344 3.341027 4.302291 5.679720 4.437633 4.787103 5.474718 5.169885 2.584596 3.148756 7.042914 6.809020 2.527291 3.096060 7.753822 7.960420 1.777914 0.000000 15.673289 15.623394 15.033868 13.056053 5.284204 4.255931 6.693022 2.813552 7.824106 2.181217 9.206642 1.110406 10.372568 2.179600 11.756482 2.801474 12.222047 12.752353 13.428621 14.904574 5.460733 5.165665 4.448699 4.790257 7.046911 6.818073 2.584832 3.136313 7.940397 7.744084 3.096349 2.535990 9.300531 9.470579 0.000000 15.275043 15.074313 14.737295 12.442461 5.282658 4.254466 6.690695 2.811906 7.823516 2.181043 9.203323 1.110356 10.373816 2.179578 11.755656 2.803170 12.042987 12.434694 12.962864 14.474876 5.162564 5.461302 4.788788 4.447448 6.816049 7.042345 3.134281 2.582732 7.740185 7.946228 2.536760 3.096338 9.462724 9.296333 1.775989 0.000000 6.225109 7.319525 6.582591 5.294237 5.268599 6.682553 4.248188 7.811195 2.799631 9.197894 2.182409 10.374030 1.107033 11.742502 2.185958 12.938261 2.789715 3.703232 4.912613 6.164663 5.152702 5.436010 7.034542 6.816707 4.451051 4.782928 7.924021 7.732437 2.575123 3.110352 9.296759 9.457160 3.097131 2.541280 10.461589 10.315078 0.000000 7.116993 8.355971 7.177537 6.579928 5.281396 6.685877 4.250097 7.822388 2.814161 9.202246 2.182395 10.384305 1.107839 11.747904 2.166421 12.947997 3.452605 4.628339 6.003015 7.078821 5.470475 5.158538 6.803364 7.041500 4.786923 4.434288 7.739326 7.950569 3.151757 2.580150 9.464545 9.288264 2.529049 3.096202 10.324121 10.481297 1.778838 0.000000 16.551060 16.213112 15.617773 13.773750 6.688897 5.281596 7.825951 4.251685 9.203937 2.808441 10.387029 2.178395 11.738357 1.109343 12.967784 2.182275 13.279980 13.680827 14.211929 15.612983 7.038502 6.812471 5.164240 5.460471 7.951734 7.746497 4.445387 4.784927 9.459112 9.291526 3.129999 2.580665 10.326994 10.489525 2.534204 3.093476 11.943992 11.813077 0.000000 16.177107 15.687754 15.335467 13.196486 6.689171 5.282345 7.825916 4.251748 9.205074 2.810112 10.386051 2.178267 11.741171 1.109261 12.968995 2.181999 13.117664 13.387763 13.775480 15.206203 6.811107 7.040219 5.461971 5.164994 7.750292 7.946645 4.786105 4.442700 9.293203 9.461899 2.581014 3.134937 10.475343 10.334776 3.093390 2.532432 11.817492 11.952092 1.774579 0.000000 5.018642 6.645709 5.399205 5.518379 7.344021 8.661895 6.091968 9.924883 4.765678 11.238021 3.542082 12.507192 2.200921 13.816882 1.108981 15.083611 2.096588 3.222366 4.604116 5.290408 7.457387 7.425357 8.773826 8.799277 6.282579 6.250148 9.984615 10.007858 4.939784 4.892422 11.345026 11.324986 3.806940 3.855743 12.556852 12.573346 2.547590 2.457911 13.885071 13.901774 0.000000 5.452929 6.677868 5.064358 5.511445 6.704891 7.843147 5.298659 9.222666 4.266753 10.407400 2.828325 11.769550 2.193857 12.979522 1.109647 14.324020 2.098864 3.232290 4.615028 5.327453 7.054424 6.828471 7.767421 7.964794 5.476004 5.185182 9.312806 9.478547 4.799347 4.457011 10.499922 10.350988 2.604837 3.153394 11.842348 11.971408 3.102673 2.521186 12.931639 13.051956 1.772317 0.000000 17.793490 17.471758 17.182455 14.863406 7.859463 6.723828 9.240419 5.316533 10.419644 4.283944 11.782099 2.842468 12.977806 2.197919 14.348301 1.106537 14.619088 14.975361 15.442397 16.940335 7.778461 7.981011 7.074127 6.847045 9.332014 9.498167 5.494730 5.198626 10.356082 10.512041 4.474207 4.814704 11.985995 11.856263 3.162149 2.615898 12.930952 13.065831 3.108401 2.548197 15.177718 14.527999 0.000000 18.137319 17.948799 17.437367 15.382359 7.860463 6.724288 9.241587 5.317661 10.419895 4.283691 11.784151 2.843561 12.976522 2.198052 14.348416 1.106549 14.766961 15.240634 15.836386 17.309647 7.980879 7.780913 6.846339 7.074891 9.502056 9.331349 5.200085 5.497043 10.507468 10.359320 4.814495 4.472058 11.856860 11.993346 2.615262 3.166423 13.048714 12.939320 2.547979 3.108253 15.163600 14.420481 1.785744 0.000000 18.575732 18.170532 17.765139 15.652399 8.672124 7.363258 9.944654 6.099857 11.247194 4.782090 12.523743 3.540448 13.814796 2.205183 15.115073 1.105678 15.387531 15.740441 16.200425 17.646708 8.787889 8.789577 7.467281 7.467217 10.024730 10.021422 6.266650 6.265553 11.334526 11.336792 4.939434 4.940345 12.584880 12.592374 3.818772 3.819451 13.890601 13.897488 2.531433 2.530434 15.999190 15.177710 1.787382 1.787420 0.000000 0.6489218 0.0520038 0.0491253 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= 228 228 228 228 228 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 9880 LenP2D= 30417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.17D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 227 227 227 227 227 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -997.608923607992 -997.628634959301 -0.019711351309 -997.992911363273 -0.364276403971 -997.916940026699 0.075971336574 -998.119781742167 -0.202841715468 -998.139019531901 -0.019237789734 -998.142720826811 -0.003701294910 -998.143661859087 -0.000941032276 -998.143665032855 -0.000003173768 -998.143676877726 -0.000011844871 -998.143677875944 -0.000000998218 -998.143677618030 0.000000257915 -998.143678019170 -0.000000401140 -998.143678065129 -0.000000045959 -998.143678066224 -0.000000001095 -998.143678066475 -0.000000000251 -998.143678066488 -0.000000000013 -998.143678066 17 9.943751548710e+02 -5.131547773244e+03 1.741693303645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33240938e+00 1.76759199e+00 5.45980746e-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 43 44 45 9 9 9 8 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 1 1 1 -0.031719671 0.060382874 -0.027071908 -0.013304758 -0.059625494 -0.029568575 0.014608026 0.000911048 0.071877677 0.035614678 -0.057570195 -0.051222111 -0.001451801 -0.004938521 0.004045519 0.001350519 0.004735971 -0.004359388 0.001051751 0.004133558 -0.004136864 -0.001362781 -0.004983440 0.004160016 -0.001741498 -0.004218454 0.003162782 0.001490234 0.004626405 -0.004178299 -0.000683327 0.001288471 -0.003563138 -0.000077822 -0.004911622 0.003768666 0.002901440 0.004125142 -0.001066568 0.001133093 0.000005298 -0.000407381 -0.001147188 0.021926926 0.008166748 0.005169912 -0.003385101 0.001057167 0.013289868 0.032161777 0.014628834 -0.016712800 -0.033792143 -0.012924846 -0.039284166 0.043694864 0.044595117 0.025970652 -0.002249149 -0.013455207 -0.000488426 -0.001208044 -0.001436769 0.000476062 0.001328373 0.001596131 0.000439872 0.001275574 0.001639527 -0.000451490 -0.001062746 -0.001532252 -0.000393678 -0.000736788 -0.001459069 0.000434793 0.001320191 0.001586092 0.000464373 0.001323523 0.001585058 -0.000487186 -0.001206531 -0.001548899 -0.000545106 -0.001143182 -0.001104606 0.000412615 0.001320502 0.001565527 -0.000446011 -0.001194934 -0.001539299 0.000468294 0.001225198 0.001656482 0.000355005 0.001713642 0.001641869 0.000108935 0.000257159 -0.001239804 0.000555338 0.001466786 0.001665763 -0.000483351 -0.001271471 -0.001771811 -0.000540604 -0.000915370 0.001060864 -0.000062278 -0.000621071 0.001575985 -0.000571361 0.001007856 0.001015278 -0.001080643 -0.000416719 -0.000900997 0.001056419 -0.005319935 0.000669037 -0.000157099 -0.001131274 -0.005237356 -0.001104260 -0.000473840 -0.006757219 0.001510226 0.006426189 0.002005498 0.005435198 -0.004281305 0.001756728 0.071877677 0.015653632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.169231160507 -998.169288609071 -0.000057448564 -998.169278071189 0.000010537882 -998.169267760801 0.000010310388 -998.169280000459 -0.000012239658 -998.169279912557 0.000000087902 -998.169280133056 -0.000000220499 -998.169280176791 -0.000000043736 -998.169280177791 -0.000000001000 -998.169280177787 0.000000000004 -998.169280178 10 9.931252121320e+02 -5.083257811950e+03 1.718381678934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.86630 0.77909 0.07240 0.11407 0.13178 1.17492 0.81374 0.82119 0.33247 0.87583 0.69107 0.70669 0.09642 0.07477 0.07173 0.51379 0.29083 0.51390 0.29354 0.51386 0.29311 0.51374 0.29073 0.51347 0.28720 0.51379 0.29275 0.51382 0.29482 0.51376 0.29350 0.51343 0.28778 0.51360 0.29626 0.51361 0.29591 0.51366 0.29703 0.51336 0.29344 0.51285 0.26381 0.51356 0.29926 0.51353 0.29846 0.51251 0.26954 0.51302 0.27423 0.51418 0.29120 0.51417 0.29045 0.50287 0.24113 0.50224 0.24792 0.51094 0.27924 0.51097 0.27969 0.51139 0.27323 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 43 44 45 F F F O 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 H H H -0.156102 -0.133969 -0.156018 -0.144269 -0.384835 -0.385355 -0.387207 -0.381727 -0.375093 -0.373126 -0.378465 -0.353143 -0.374678 -0.356804 -0.507404 -0.696406 0.221025 -0.133674 0.041172 0.341173 0.195375 0.192560 0.193034 0.195523 0.199335 0.193462 0.191359 0.192744 0.198789 0.190140 0.190483 0.189308 0.193202 0.223337 0.187179 0.188007 0.217948 0.212748 0.194615 0.195382 0.255996 0.249841 0.209820 0.209344 0.215378 0.00000 1.27960149e+00 1.83421464e+00 5.61011328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2524 4.6621 1.4259 5.8606 -151.5942 -119.2542 -122.7146 -18.4991 -3.6778 0.1288 -20.4065 11.9335 8.4731 -18.4991 -3.6778 0.1288 97.0020 2.1237 5.2003 -30.8281 74.3265 19.6913 -25.2582 -3.3025 15.4494 9.0290 -25971.4715 -1733.9173 -395.5796 -332.1528 197.2952 -62.9048 -109.6765 117.5512 -106.8652 -4335.7189 -4087.9470 -372.9975 -41.3413 -12.3328 -5.5660 0 -998.1692802 9.847E-9 2.116E-5 -15.1717584,8.87225,6.2995084,-13.7536112,-2.7343259,0.095739 C01 [X(C16H25F3O1)] 1.2796015 1.8342146 0.5610113 @ -0.000015995 0.000034532 -0.000006938 0.000052648 0.000096598 0.000034891 0.000011266 0.000007658 0.000043539 -0.000053587 0.000037222 0.000028600 0.000003203 0.000008867 -0.000008410 -0.000001868 -0.000008572 0.000008501 -0.000001642 -0.000006408 0.000008030 0.000003513 0.000007817 -0.000009078 0.000003825 0.000005853 -0.000003627 -0.000002150 -0.000008537 0.000007503 0.000006933 -0.000005754 0.000009422 0.000000722 0.000007695 -0.000009540 0.000014236 0.000000284 -0.000024445 0.000001725 -0.000003480 0.000000651 -0.000008103 0.000006940 -0.000004991 -0.000005631 -0.000000089 -0.000001582 -0.000012234 -0.000040086 -0.000007466 -0.000012663 0.000029177 0.000023925 0.000099302 -0.000030365 -0.000018298 -0.000057434 -0.000118734 -0.000056139 0.000000887 0.000002070 0.000002216 -0.000000661 -0.000004549 -0.000005899 -0.000001266 -0.000000930 -0.000004657 0.000000167 0.000001716 0.000003581 0.000000089 0.000001142 0.000003125 -0.000001017 -0.000000264 -0.000004050 -0.000000516 -0.000004860 -0.000005989 0.000000902 0.000001260 0.000001996 0.000000287 0.000003178 0.000000832 0.000000423 -0.000003778 -0.000004975 -0.000000873 0.000001116 0.000003273 -0.000001713 -0.000001782 -0.000003792 0.000000785 0.000001302 -0.000001575 -0.000002233 0.000004366 0.000003467 -0.000000292 -0.000003951 -0.000006056 0.000000562 0.000000442 0.000001127 0.000001182 0.000002343 -0.000002740 -0.000006953 -0.000008664 0.000000610 0.000000761 -0.000000857 -0.000002487 0.000000692 -0.000000139 0.000000455 -0.000000311 0.000000518 -0.000007478 -0.000004113 -0.000004640 0.000017677 0.000000614 -0.000000476 0.000008076 -0.000002825 -0.000010283 -0.000007479 -0.000010646 0.000005102 -0.000003807 265.1658095999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,18,19,20,1,2,3,4/E:(17,18,19)/CRV:13.2,14.2,15.3,20.1/rA:45FFFO1CCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s4s18;s1s2s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189512 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H25F3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.1658095999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,18,19,20,1,2,3,4/E:(17,18,19)/CRV:13.2,14.2,15.3,20.1/rA:45FFFO1CCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s4s18;s1s2s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15758.inp" -scrdir="/scratch/" chk=000189512-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189512 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 19 19 19 16 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 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1 1 1 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 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 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| 0.000146 0.000048 0.090435 0.025395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.151095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.5816536155 250 580 250 78 78 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 45 45 45 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 0 0 0 265.1658095999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,18,19,20,1,2,3,4/E:(17,18,19)/CRV:13.2,14.2,15.3,20.1/rA:45FFFO1CCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s4s18;s1s2s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268888 0.000000 2.274832 2.268930 0.000000 3.415541 2.726897 3.414593 0.000000 10.487682 10.695409 10.001979 8.177331 0.000000 11.478581 11.440126 10.778698 8.941184 1.545321 0.000000 9.106816 9.339432 8.516697 6.932932 1.545236 2.582404 0.000000 12.862697 12.832588 12.261043 10.265563 2.581521 1.545333 3.964951 0.000000 8.242972 8.805962 7.947764 6.462642 2.579785 3.963883 1.545339 5.161302 0.000000 13.926199 13.707318 13.160526 11.188129 3.965481 2.583085 5.165488 1.545478 6.509755 0.000000 6.890155 7.545726 6.501431 5.433968 3.961970 5.162174 2.579772 6.507664 1.545029 7.745253 0.000000 15.306511 15.111249 14.629297 12.540810 5.164190 3.966145 6.511686 2.582669 7.743966 1.545395 9.075031 0.000000 6.278556 7.365749 6.310278 5.489528 5.149850 6.499359 3.955232 7.731347 2.570084 9.065493 1.543665 10.313995 0.000000 16.414974 16.069537 15.606355 13.554639 6.512090 5.166319 7.748720 3.966539 9.076756 2.583235 10.328480 1.545930 11.639223 0.000000 5.049441 6.347376 5.055723 4.959673 6.514234 7.754375 5.172014 9.081352 3.968693 10.337427 2.592341 11.656175 1.556095 12.920639 0.000000 17.785048 17.471125 17.056315 14.912501 7.740775 6.507518 9.073423 5.159260 10.320543 3.961649 11.643664 2.576597 12.890551 1.544175 14.228212 0.000000 3.828539 4.920775 3.829049 3.541934 6.954786 8.075672 5.552374 9.455469 4.549979 10.628113 3.129322 11.992034 2.536274 13.192395 1.466228 14.539685 0.000000 2.958055 3.733130 2.959881 2.396900 7.549240 8.554651 6.151358 9.948773 5.328250 11.039866 3.980968 12.423232 3.636199 13.561419 2.705684 14.929647 1.239550 0.000000 2.456999 2.462263 2.457159 1.256278 8.364371 9.234272 7.009507 10.617893 6.371067 11.608833 5.132848 12.995928 4.968935 14.056629 4.135869 15.435609 2.669735 1.430872 0.000000 1.415425 1.394305 1.415377 2.444920 9.832304 10.681207 8.427190 12.098871 7.770758 13.058359 6.427442 14.473301 6.132993 15.501127 5.016324 16.904905 3.628880 2.517445 1.565956 0.000000 10.443422 10.644910 10.160961 8.027368 1.110206 2.179517 2.179815 2.808456 2.810154 4.251758 4.248653 5.280141 5.269736 6.689042 6.691898 7.817177 7.043777 7.569699 8.314591 9.836342 0.000000 11.013809 11.405401 10.582334 8.945304 1.110378 2.179662 2.180573 2.810113 2.806114 4.252339 4.250688 5.281673 5.262742 6.690560 6.688884 7.818622 7.341375 8.076740 9.019602 10.454415 1.776270 0.000000 11.676189 11.644914 10.799139 9.274269 2.180453 1.110306 2.812614 2.180145 4.252098 2.811442 5.283064 4.254017 6.679283 5.284733 7.836541 6.687732 8.222057 8.746875 9.473177 10.846887 3.095478 2.534763 0.000000 11.137694 10.898947 10.384165 8.390369 2.180065 1.110142 2.810355 2.179927 4.253479 2.812332 5.279625 4.254235 6.683261 5.284669 7.837288 6.688116 7.955468 8.278887 8.802441 10.250290 2.535461 3.095310 1.776011 0.000000 8.670435 8.666142 8.010787 6.203523 2.179908 2.814025 1.109855 4.254341 2.179996 5.286929 2.805181 6.693262 4.247087 7.831151 5.292882 9.206216 5.373297 5.758997 6.427399 7.871858 2.532541 3.095775 3.140927 2.585323 0.000000 9.351621 9.584810 8.538587 7.352966 2.180161 2.809162 1.110197 4.252534 2.180800 5.282349 2.812345 6.690733 4.244513 7.827421 5.293704 9.203359 5.760998 6.412822 7.317394 8.632347 3.095481 2.538126 2.582266 3.129791 1.776217 0.000000 13.294621 13.429688 12.738854 10.886629 2.809638 2.180296 4.252897 1.110365 5.277436 2.179938 6.687031 2.810937 7.806341 4.254354 9.206995 5.276048 9.742876 10.354274 11.140888 12.609287 3.130569 2.580835 2.536302 3.095649 4.788560 4.447315 0.000000 12.824565 12.788193 12.388912 10.144271 2.810278 2.179969 4.251811 1.110286 5.279479 2.179809 6.684913 2.810604 7.810666 4.253090 9.208320 5.275759 9.519459 9.962405 10.576592 12.099965 2.579837 3.134502 3.095602 2.534675 4.443994 4.786054 1.776002 0.000000 8.192983 8.752500 8.154004 6.280060 2.804845 4.249812 2.179310 5.275445 1.109975 6.686130 2.179362 7.819009 2.802788 9.202568 4.256298 10.375345 4.689807 5.363637 6.313103 7.783183 2.577659 3.123371 4.784723 4.446859 2.536125 3.095441 5.450275 5.157477 0.000000 8.904216 9.656527 8.665602 7.412308 2.809824 4.250162 2.179667 5.279332 1.110387 6.686989 2.182024 7.822342 2.793202 9.204257 4.250515 10.378381 5.122685 6.053759 7.211032 8.544835 3.138379 2.578433 4.440337 4.786316 3.095153 2.533293 5.159260 5.461058 1.776895 0.000000 13.647319 13.259605 12.839853 10.753739 4.253790 2.811626 5.283626 2.180117 6.690763 1.110285 7.824652 2.179952 9.199011 2.810903 10.400466 4.250752 10.537768 10.828277 11.269050 12.708924 4.445660 4.787248 3.134164 2.583985 5.169298 5.459799 3.095510 2.535234 6.814016 7.040647 0.000000 14.090354 13.879681 13.178195 11.457029 4.253785 2.812243 5.284922 2.180420 6.689597 1.110372 7.826900 2.180090 9.195794 2.812321 10.399741 4.250678 10.740450 11.190272 11.800657 13.195138 4.786708 4.444902 2.583580 3.136438 5.468737 5.165843 2.535624 3.095635 7.038674 6.809680 1.775994 0.000000 7.200044 7.833551 6.516481 5.946343 4.250692 5.277919 2.805329 6.687480 2.181126 7.823008 1.110188 9.205070 2.180441 10.387332 2.823055 11.745933 3.476183 4.361914 5.532337 6.681100 4.784018 4.449285 5.162788 5.451877 3.120834 2.580531 6.815582 7.037431 3.095838 2.542619 7.941829 7.746355 0.000000 6.298918 6.694096 5.827580 4.463202 4.252513 5.287915 2.815462 6.691398 2.179363 7.832399 1.108683 9.210021 2.179594 10.395862 2.824086 11.751452 2.797344 3.341027 4.302291 5.679720 4.437633 4.787103 5.474718 5.169885 2.584596 3.148756 7.042914 6.809020 2.527291 3.096059 7.753822 7.960419 1.777914 0.000000 15.673289 15.623394 15.033869 13.056053 5.284205 4.255931 6.693022 2.813552 7.824105 2.181217 9.206641 1.110406 10.372568 2.179601 11.756481 2.801474 12.222047 12.752353 13.428620 14.904574 5.460733 5.165665 4.448699 4.790258 7.046911 6.818073 2.584832 3.136313 7.940398 7.744084 3.096349 2.535991 9.300532 9.470579 0.000000 15.275043 15.074313 14.737295 12.442462 5.282658 4.254466 6.690695 2.811906 7.823515 2.181044 9.203323 1.110357 10.373816 2.179579 11.755656 2.803170 12.042987 12.434694 12.962863 14.474876 5.162564 5.461302 4.788789 4.447448 6.816049 7.042345 3.134280 2.582732 7.740185 7.946228 2.536761 3.096339 9.462724 9.296333 1.775989 0.000000 6.225109 7.319525 6.582591 5.294236 5.268599 6.682554 4.248187 7.811195 2.799631 9.197894 2.182409 10.374030 1.107033 11.742502 2.185958 12.938260 2.789715 3.703231 4.912613 6.164663 5.152702 5.436010 7.034542 6.816707 4.451051 4.782928 7.924021 7.732437 2.575122 3.110351 9.296759 9.457159 3.097131 2.541280 10.461588 10.315077 0.000000 7.116994 8.355972 7.177538 6.579928 5.281396 6.685877 4.250097 7.822388 2.814162 9.202245 2.182396 10.384305 1.107839 11.747904 2.166421 12.947997 3.452605 4.628340 6.003016 7.078822 5.470475 5.158538 6.803363 7.041500 4.786923 4.434288 7.739326 7.950569 3.151757 2.580150 9.464545 9.288264 2.529049 3.096202 10.324121 10.481296 1.778838 0.000000 16.551060 16.213112 15.617773 13.773750 6.688897 5.281595 7.825951 4.251685 9.203936 2.808441 10.387029 2.178395 11.738357 1.109343 12.967784 2.182275 13.279980 13.680826 14.211929 15.612983 7.038502 6.812471 5.164241 5.460471 7.951734 7.746497 4.445387 4.784927 9.459112 9.291526 3.129999 2.580665 10.326994 10.489525 2.534204 3.093476 11.943992 11.813077 0.000000 16.177107 15.687754 15.335468 13.196486 6.689171 5.282344 7.825916 4.251747 9.205073 2.810112 10.386051 2.178267 11.741171 1.109260 12.968994 2.181999 13.117664 13.387763 13.775480 15.206203 6.811107 7.040219 5.461972 5.164994 7.750292 7.946645 4.786105 4.442699 9.293204 9.461899 2.581014 3.134937 10.475343 10.334776 3.093390 2.532433 11.817492 11.952091 1.774579 0.000000 5.018642 6.645709 5.399205 5.518379 7.344020 8.661895 6.091967 9.924883 4.765678 11.238020 3.542082 12.507192 2.200920 13.816882 1.108980 15.083611 2.096587 3.222365 4.604116 5.290408 7.457386 7.425357 8.773825 8.799277 6.282578 6.250147 9.984615 10.007858 4.939784 4.892421 11.345026 11.324985 3.806939 3.855742 12.556852 12.573345 2.547590 2.457911 13.885071 13.901773 0.000000 5.452928 6.677867 5.064358 5.511445 6.704891 7.843147 5.298659 9.222667 4.266754 10.407401 2.828326 11.769550 2.193857 12.979522 1.109647 14.324020 2.098864 3.232289 4.615027 5.327452 7.054424 6.828471 7.767420 7.964794 5.476004 5.185182 9.312806 9.478548 4.799347 4.457011 10.499922 10.350988 2.604837 3.153395 11.842348 11.971409 3.102674 2.521187 12.931640 13.051956 1.772316 0.000000 17.793491 17.471759 17.182455 14.863407 7.859464 6.723827 9.240419 5.316533 10.419644 4.283945 11.782098 2.842468 12.977806 2.197919 14.348300 1.106537 14.619088 14.975361 15.442397 16.940335 7.778461 7.981012 7.074128 6.847045 9.332014 9.498167 5.494729 5.198626 10.356083 10.512041 4.474208 4.814704 11.985995 11.856263 3.162149 2.615898 12.930952 13.065831 3.108400 2.548197 15.177718 14.527999 0.000000 18.137319 17.948799 17.437367 15.382360 7.860463 6.724287 9.241587 5.317660 10.419894 4.283690 11.784150 2.843560 12.976522 2.198053 14.348415 1.106548 14.766961 15.240634 15.836386 17.309647 7.980878 7.780913 6.846339 7.074891 9.502055 9.331348 5.200085 5.497042 10.507469 10.359320 4.814495 4.472058 11.856860 11.993345 2.615262 3.166423 13.048713 12.939319 2.547978 3.108253 15.163599 14.420481 1.785744 0.000000 18.575731 18.170532 17.765139 15.652399 8.672124 7.363258 9.944654 6.099857 11.247194 4.782090 12.523743 3.540448 13.814796 2.205183 15.115073 1.105678 15.387531 15.740440 16.200424 17.646708 8.787889 8.789577 7.467281 7.467217 10.024730 10.021422 6.266650 6.265553 11.334527 11.336792 4.939434 4.940345 12.584880 12.592374 3.818772 3.819452 13.890601 13.897488 2.531432 2.530434 15.999189 15.177710 1.787382 1.787420 0.000000 C16H25F3O 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 0 0 0 265.1658095999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,13,15,17,18,19,20,1,2,3,4/E:(17,18,19)/CRV:13.2,14.2,15.3,20.1/rA:45FFFO1CCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s4s18;s1s2s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6489218 0.0520038 0.0491253 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= 14535 NPrTT= 72885 LenC2= 9880 LenP2D= 30417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.17D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 227 227 227 227 227 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -997.636178316195 -997.714405606953 -0.078227290757 -998.039688329574 -0.325282722622 -997.482772150250 0.556916179325 -998.128803576402 -0.646031426152 -998.162037032965 -0.033233456563 -998.167164861417 -0.005127828453 -998.168930950123 -0.001766088706 -998.168969284299 -0.000038334176 -998.168974538957 -0.000005254658 -998.169205578219 -0.000231039263 -998.169206290969 -0.000000712750 -998.169206396814 -0.000000105844 -998.169206586410 -0.000000189596 -998.169206625716 -0.000000039306 -998.169206631978 -0.000000006262 -998.169206632236 -0.000000000258 -998.169206632325 -0.000000000088 -998.169206632 18 9.931254062827e+02 -5.083258007212e+03 1.718381740682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209560 IEndB= 209560 NGot= 402653184 MDV= 402523015 LenX= 402523015 LenY= 402460074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.38D+02 1.14D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.03D+02 4.04D+00. 135 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 9.67D-01 8.51D-02. 133 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.59D-04 3.45D-03. 63 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.23D-07 4.25D-05. 8 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.19D-11 4.09D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.34D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 612 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.506 10.722 189.071 -0.087 7.507 137.445 265.169 37.704 384.318 4.023 41.756 244.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3066.100S 2017-10-24T12:50:24.000+02:00 -24.31850 -24.31696 -24.31695 -18.80631 -10.16310 -10.05171 -9.97007 -9.95435 -9.94805 -9.92087 -9.90327 -9.89691 -9.89154 -9.88874 -9.88652 -9.88598 -9.88534 -9.88426 -9.88367 -9.87772 -1.20441 -1.12887 -1.12473 -1.00058 -0.77197 -0.74041 -0.72982 -0.71766 -0.69988 -0.68359 -0.66385 -0.63435 -0.60998 -0.59279 -0.56113 -0.54249 -0.53365 -0.53030 -0.52191 -0.51905 -0.51038 -0.50704 -0.46480 -0.43345 -0.42937 -0.42091 -0.41825 -0.40542 -0.40364 -0.40125 -0.39758 -0.39535 -0.37850 -0.37661 -0.37519 -0.37223 -0.37135 -0.36592 -0.35656 -0.35604 -0.35154 -0.33921 -0.33150 -0.32726 -0.31263 -0.30632 -0.29716 -0.29382 -0.29100 -0.28367 -0.28078 -0.27790 -0.27599 -0.27418 -0.27359 -0.27026 -0.25454 -0.25218 -0.14130 -0.04074 0.00505 0.03159 0.04846 0.06272 0.07833 0.08303 0.08642 0.08686 0.09165 0.09701 0.10295 0.11091 0.11346 0.11976 0.13171 0.13291 0.13454 0.14121 0.14339 0.14593 0.15108 0.15946 0.16357 0.16446 0.17400 0.17649 0.18000 0.18121 0.18361 0.18493 0.19092 0.19607 0.19814 0.20075 0.20340 0.20705 0.21634 0.22172 0.22908 0.23225 0.23367 0.23763 0.24105 0.24518 0.25179 0.25529 0.25989 0.26806 0.28037 0.28594 0.28858 0.29932 0.30140 0.30408 0.30717 0.30955 0.31554 0.32879 0.33171 0.33803 0.34606 0.34882 0.35485 0.36190 0.37194 0.37865 0.38390 0.38457 0.39807 0.40621 0.41897 0.42329 0.43193 0.43990 0.45832 0.46652 0.47870 0.48679 0.48850 0.50029 0.50798 0.51253 0.52466 0.52739 0.53856 0.55289 0.55638 0.59071 0.60197 0.61932 0.63126 0.67492 0.70009 0.71283 0.72109 0.76211 0.79176 0.80919 0.83164 0.83492 0.84746 0.85392 0.86723 0.87706 0.88494 0.89905 0.92111 0.93209 0.95058 0.95576 0.95915 0.96699 0.97296 0.98881 0.99130 1.00206 1.01157 1.01985 1.02319 1.04000 1.06591 1.07200 1.07855 1.08534 1.09323 1.10176 1.11225 1.12550 1.12784 1.13473 1.14194 1.15202 1.16723 1.17033 1.17485 1.17719 1.18549 1.20304 1.21667 1.24685 1.29128 1.32693 1.33095 1.39952 1.47705 1.55843 1.64436 1.77147 1.85085 2.10969 22.23925 22.35041 22.48233 22.51503 22.53723 22.56730 22.58872 22.60743 22.62451 22.63947 22.65561 22.66975 22.68186 22.68959 22.69319 22.79231 41.49445 52.88775 52.92336 53.02421 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 43 44 45 F F F O 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 H H H -0.156110 -0.133980 -0.156017 -0.144286 -0.384793 -0.385312 -0.387168 -0.381688 -0.375048 -0.373074 -0.378415 -0.353122 -0.374749 -0.356763 -0.507413 -0.696385 0.221119 -0.133767 0.041208 0.341191 0.195361 0.192531 0.193021 0.195496 0.199309 0.193450 0.191331 0.192731 0.198773 0.190111 0.190454 0.189292 0.193197 0.223326 0.187156 0.187994 0.217970 0.212748 0.194598 0.195363 0.255993 0.249846 0.209815 0.209332 0.215377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F O C C C C C C C C C C C C C C C C -0.156110 -0.133980 -0.156017 -0.144286 0.003099 0.003205 0.005592 0.002374 0.013836 0.006672 0.038108 0.022028 0.055968 0.033197 -0.001574 -0.061861 0.221119 -0.133767 0.041208 0.341191 0.00000 1.28756536e+00 1.89183262e+00 2.83284290e-01 2.21505806e+02 1.07220824e+01 1.89070504e+02 -8.65530598e-02 7.50726102e+00 1.37444520e+02 -25.2196 -3.0309 -0.4848 -0.0010 -0.0008 0.0007 6.6530 9.4066 11.3190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.1829 8.8189 10.4326 22.2871 25.6868 33.0005 50.3110 52.4515 66.0912 86.8011 90.1512 101.3090 119.1850 125.7675 142.4437 146.9683 166.3511 175.9219 180.4449 229.7572 230.2321 248.2509 261.5418 315.1203 354.3957 367.2237 375.2244 385.7447 406.9592 449.9051 462.8156 479.6602 493.1641 547.2693 614.7943 658.0198 715.2782 719.0365 721.3556 727.4830 740.8226 765.1825 800.5887 830.2464 838.0574 874.8362 887.3403 924.3490 960.9686 981.7716 983.8868 1005.7956 1006.5648 1023.1541 1026.2777 1049.2326 1062.9167 1067.7533 1075.1730 1079.5705 1080.7844 1083.4435 1110.9241 1120.9968 1123.7232 1180.8896 1187.2694 1204.9825 1214.9810 1232.9625 1243.0016 1244.2714 1258.6174 1269.4726 1278.4539 1279.3552 1286.3451 1290.1773 1294.4933 1296.3287 1299.0011 1315.5856 1322.8135 1340.1654 1351.2251 1353.1076 1355.6538 1360.3537 1386.7789 1433.3370 1457.9857 1458.1288 1460.9044 1461.7753 1463.3883 1466.2635 1471.4722 1476.6589 1476.9653 1481.7938 1485.7432 1487.8796 1594.9854 2244.1138 2948.2549 2948.6749 2950.0912 2951.4467 2953.1001 2957.0633 2960.9705 2965.0163 2967.7023 2969.2996 2971.0611 2981.8918 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