Gaussian 09 GINC-KIMIK2065 CBGUSER 000267429 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:37O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s5s8;s8;s9;s6;s7;s6;s7;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28455.inp" -scrdir="/scratch/" chk=000267429.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 000267429 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 16 16 12 12 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 4 5 4 5 6 7 8 9 12 14 13 15 9 10 11 16 24 17 25 18 26 19 27 20 28 21 29 17 30 31 22 32 23 33 22 34 23 35 36 37 1.2029 1.2029 1.5621 1.5621 1.5207 1.5207 1.4937 1.4937 1.405 1.402 1.4049 1.402 1.4117 1.3857 1.3857 1.4088 1.0909 1.4088 1.0909 1.396 1.0941 1.396 1.0941 1.3982 1.0924 1.3982 1.0924 1.3952 1.091 1.091 1.3987 1.0891 1.3986 1.0891 1.3972 1.0891 1.3972 1.0891 1.088 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 1 3 2 2 3 3 3 12 3 3 13 4 4 9 5 5 8 8 8 16 9 9 17 6 6 18 7 7 19 6 6 20 7 7 21 10 10 17 11 11 16 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 3 3 3 3 3 3 4 4 4 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 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 7 6 7 7 3 8 8 3 9 9 12 14 14 13 15 15 9 10 10 8 11 11 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 17 30 30 16 31 31 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 103.1793 110.2027 112.4535 112.4605 110.1948 108.3532 126.2916 125.5963 108.1119 126.2919 125.5952 108.1126 119.2599 121.4404 119.2617 119.2599 121.4394 119.2626 110.298 128.6184 121.0833 110.2963 128.6197 121.0838 118.0082 120.8929 121.0989 118.008 120.8932 121.0988 120.3148 120.1507 119.534 120.3148 120.1521 119.5327 120.1796 120.9147 118.8986 120.1792 120.9103 118.9033 120.9083 119.2403 119.8515 120.9084 119.24 119.8516 120.2498 119.7063 120.0435 120.2493 119.7032 120.0471 120.3869 119.5724 120.0401 120.3869 119.5758 120.0366 119.5881 120.1761 120.2348 119.5879 120.1797 120.2314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 1 1 3 3 2 2 3 3 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 4 4 10 10 4 4 9 9 5 5 8 8 8 8 24 24 9 9 25 25 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 10 10 30 30 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 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 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 1 8 1 8 1 8 2 9 2 9 2 9 12 14 12 14 12 14 13 15 13 15 13 15 9 10 9 10 8 11 8 11 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 5 11 5 11 16 24 16 24 17 25 17 25 17 30 17 30 16 31 16 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 11 31 11 31 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 37 -179.7128 0.1214 60.0041 -120.1616 -61.0008 118.8335 -179.6912 0.1444 -60.9664 118.8692 60.0377 -120.1267 -44.411 137.8505 -158.9312 23.3303 79.015 -98.7235 -158.9136 23.3494 -44.4025 137.8605 79.0271 -98.7098 179.4702 -0.3308 -0.3655 179.8335 179.4564 -0.3512 -0.3807 179.8117 -179.2938 0.4688 -1.5055 178.2571 179.2546 0.2345 1.5162 -177.504 -179.2937 0.4641 -1.5069 178.2509 179.2582 0.2409 1.5213 -177.496 0.4672 -179.7084 -179.7144 0.1101 179.7165 -0.2819 -0.0655 179.936 179.7223 -0.2759 -0.067 179.9348 -0.0172 179.9973 179.9813 -0.0042 -0.0157 179.9972 179.9824 -0.0046 0.5131 -179.7127 -179.2509 0.5233 0.51 -179.7172 -179.2493 0.5234 -0.5388 179.7394 178.501 -1.2208 -0.5432 179.7345 178.4938 -1.2285 0.0586 -179.9545 -179.956 0.0309 0.4787 -179.8853 -179.2947 0.3412 0.4827 -179.8835 -179.2893 0.3445 -0.4665 179.8977 179.2539 -0.3819 -0.4668 179.8996 179.2543 -0.3794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12474 LenP2D= 40517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.56D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00217 0.00270 0.01097 0.01405 0.01572 0.01695 0.01743 0.02021 0.02026 0.02031 0.02060 0.02070 0.02080 0.02085 0.02097 0.02102 0.02110 0.02112 0.02117 0.02118 0.02120 0.02121 0.02126 0.02127 0.02129 0.02148 0.02161 0.02168 0.02303 0.02780 0.02880 0.04489 0.06016 0.08255 0.13051 0.15168 0.15440 0.15968 0.15994 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16044 0.16071 0.16105 0.19905 0.21473 0.21999 0.22003 0.22011 0.22021 0.22133 0.22733 0.23613 0.24522 0.24957 0.25021 0.25050 0.25610 0.26307 0.26631 0.29258 0.30599 0.31122 0.31905 0.32848 0.34355 0.34642 0.34694 0.34696 0.34703 0.34711 0.34769 0.34913 0.34914 0.34914 0.34943 0.35045 0.35101 0.35498 0.39025 0.40917 0.41490 0.41610 0.41845 0.42084 0.43344 0.43663 0.44757 0.45196 0.45608 0.45866 0.45936 0.46166 0.46398 0.46814 0.47029 0.48085 0.76240 1.03327 RFO step: Lambda=-5.18171289D-09. 1 2 0.00035160 0.00000005 0.00000011 0.00000011 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 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 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 2.37342 2.37392 2.96208 2.96216 2.91725 2.92275 2.81740 2.81726 2.68151 2.67819 2.68344 2.67722 2.67631 2.66587 2.66577 2.67048 2.06827 2.67040 2.06826 2.66508 2.06862 2.66438 2.06891 2.67189 2.06856 2.67318 2.06775 2.69091 2.07013 2.07009 2.67365 2.07059 2.67445 2.07066 2.66896 2.07087 2.66807 2.07089 2.07075 2.07074 1.79043 1.89385 1.96184 1.97075 1.88695 1.95460 2.19679 2.19290 1.89349 2.19892 2.19128 1.89298 2.06773 2.13724 2.07675 2.06130 2.14493 2.07669 1.92322 2.24512 2.11477 1.92356 2.24424 2.11522 2.05741 2.10092 2.12485 2.05745 2.10062 2.12511 2.10406 2.08268 2.09644 2.10381 2.08190 2.09744 2.10111 2.10347 2.07837 2.10080 2.10446 2.07763 2.11096 2.09146 2.08076 2.11055 2.09177 2.08086 2.09878 2.08850 2.09591 2.09928 2.08780 2.09610 2.10052 2.08730 2.09536 2.10124 2.08608 2.09586 2.08515 2.09927 2.09877 2.08454 2.09933 2.09931 3.11829 -0.02078 1.02914 -2.10993 -1.14226 2.00185 -3.10384 0.03929 -1.06906 2.07407 1.10341 -2.03665 -1.32822 1.75431 2.98249 -0.21816 0.84748 -2.35317 3.12386 -0.04303 -1.19569 1.92061 0.98640 -2.18049 3.13826 0.01028 -0.00584 -3.13382 3.09725 -0.02469 -0.04587 3.11537 3.08769 -0.04857 0.00306 -3.13319 -3.08834 0.07664 -0.00609 -3.12430 3.11653 -0.01690 -0.00079 -3.13422 -3.11713 0.05059 -0.00104 -3.11650 0.03232 -3.12724 -3.12171 0.00192 3.12486 -0.01706 -0.00180 3.13947 3.11976 -0.02158 -0.00027 3.14157 0.00010 3.14156 -3.14117 0.00030 -0.00143 3.14128 3.13992 -0.00057 0.00018 -3.14107 3.13639 -0.00486 0.00131 -3.14074 3.13467 -0.00738 0.00592 -3.13257 3.12447 -0.01403 0.00236 -3.13448 3.11822 -0.01862 0.00154 -3.14116 -3.13993 0.00056 -0.00043 3.13895 3.14082 -0.00298 0.00000 3.13919 -3.14113 -0.00194 -0.00261 3.14119 3.13587 -0.00352 -0.00183 -3.14102 3.13499 -0.00421 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00006 -0.00007 -0.00011 -0.00005 -0.00008 0.00005 0.00008 0.00010 0.00013 0.00010 0.00014 0.00005 0.00009 0.00001 0.00006 0.00000 0.00004 -0.00023 -0.00023 -0.00026 -0.00026 -0.00022 -0.00022 -0.00002 -0.00002 0.00001 0.00002 -0.00005 -0.00002 -0.00008 -0.00006 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00005 -0.00002 -0.00005 -0.00002 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00005 0.00002 0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00004 -0.00008 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00012 -0.00012 -0.00016 -0.00016 -0.00018 -0.00017 0.00014 0.00016 0.00016 0.00017 0.00021 0.00022 -0.00035 -0.00037 -0.00036 -0.00038 -0.00038 -0.00040 -0.00022 -0.00030 -0.00028 -0.00035 -0.00022 -0.00029 0.00004 0.00005 0.00004 0.00004 -0.00013 -0.00008 -0.00014 -0.00009 -0.00006 -0.00006 -0.00004 -0.00004 0.00007 0.00008 0.00005 0.00006 -0.00007 -0.00008 0.00000 -0.00001 0.00007 0.00009 0.00000 0.00001 0.00007 0.00002 0.00006 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00006 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 2.37340 2.37390 2.96210 2.96220 2.91717 2.92272 2.81739 2.81724 2.68149 2.67821 2.68341 2.67724 2.67634 2.66587 2.66577 2.67048 2.06827 2.67040 2.06826 2.66509 2.06862 2.66440 2.06890 2.67186 2.06857 2.67315 2.06775 2.69090 2.07013 2.07009 2.67363 2.07059 2.67442 2.07065 2.66898 2.07087 2.66809 2.07089 2.07075 2.07074 1.79041 1.89385 1.96180 1.97079 1.88693 1.95463 2.19676 2.19292 1.89350 2.19890 2.19130 1.89298 2.06772 2.13725 2.07674 2.06133 2.14490 2.07668 1.92322 2.24512 2.11476 1.92356 2.24424 2.11521 2.05742 2.10090 2.12487 2.05746 2.10059 2.12513 2.10406 2.08269 2.09642 2.10382 2.08193 2.09741 2.10112 2.10344 2.07840 2.10081 2.10442 2.07767 2.11096 2.09148 2.08074 2.11055 2.09179 2.08084 2.09877 2.08848 2.09594 2.09928 2.08778 2.09613 2.10051 2.08733 2.09534 2.10123 2.08611 2.09583 2.08515 2.09929 2.09874 2.08455 2.09936 2.09928 3.11817 -0.02090 1.02898 -2.11009 -1.14244 2.00167 -3.10370 0.03944 -1.06890 2.07424 1.10362 -2.03643 -1.32858 1.75394 2.98213 -0.21854 0.84709 -2.35357 3.12363 -0.04332 -1.19597 1.92026 0.98618 -2.18078 3.13830 0.01033 -0.00581 -3.13378 3.09712 -0.02477 -0.04602 3.11529 3.08763 -0.04862 0.00302 -3.13323 -3.08826 0.07672 -0.00604 -3.12424 3.11646 -0.01698 -0.00079 -3.13422 -3.11706 0.05068 -0.00104 -3.11649 0.03238 -3.12722 -3.12164 0.00194 3.12483 -0.01707 -0.00182 3.13947 3.11970 -0.02164 -0.00027 3.14157 0.00011 3.14157 -3.14117 0.00029 -0.00144 3.14128 3.13990 -0.00057 0.00018 -3.14106 3.13639 -0.00485 0.00131 -3.14075 3.13468 -0.00739 0.00590 -3.13257 3.12443 -0.01404 0.00236 -3.13448 3.11821 -0.01864 0.00154 -3.14116 -3.13992 0.00056 -0.00041 3.13893 3.14083 -0.00301 0.00000 3.13920 -3.14112 -0.00192 -0.00262 3.14122 3.13583 -0.00351 -0.00183 -3.14103 3.13499 -0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001468 0.000352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.919546e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 4 5 4 5 6 7 8 9 12 14 13 15 9 10 11 16 24 17 25 18 26 19 27 20 28 21 29 17 30 31 22 32 23 33 22 34 23 35 36 37 1.256 1.2562 1.5675 1.5675 1.5437 1.5467 1.4909 1.4908 1.419 1.4172 1.42 1.4167 1.4162 1.4107 1.4107 1.4132 1.0945 1.4131 1.0945 1.4103 1.0947 1.4099 1.0948 1.4139 1.0946 1.4146 1.0942 1.424 1.0955 1.0954 1.4148 1.0957 1.4153 1.0957 1.4124 1.0959 1.4119 1.0959 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 1 1 3 2 2 3 3 3 12 3 3 13 4 4 9 5 5 8 8 8 16 9 9 17 6 6 18 7 7 19 6 6 20 7 7 21 10 10 17 11 11 16 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 3 3 3 3 3 3 4 4 4 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 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 7 6 7 7 3 8 8 3 9 9 12 14 14 13 15 15 9 10 10 8 11 11 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 17 30 30 16 31 31 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 102.5838 108.5096 112.4054 112.9154 108.1145 111.9904 125.8667 125.6439 108.4892 125.9889 125.5511 108.4599 118.472 122.4546 118.9887 118.1036 122.8954 118.9855 110.1923 128.6357 121.1674 110.2119 128.5856 121.193 117.8811 120.374 121.7448 117.8833 120.3569 121.7598 120.5535 119.3287 120.117 120.5397 119.284 120.1747 120.3848 120.5199 119.0819 120.3672 120.5764 119.0397 120.9491 119.8321 119.2188 120.9258 119.8498 119.2243 120.2511 119.662 120.0868 120.2799 119.6222 120.0979 120.3509 119.5934 120.0556 120.3921 119.5234 120.0839 119.47 120.2793 120.2506 119.4354 120.2828 120.2816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 1 1 3 3 2 2 3 3 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 4 4 10 10 4 4 9 9 5 5 8 8 8 8 24 24 9 9 25 25 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 10 10 30 30 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 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 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 1 8 1 8 1 8 2 9 2 9 2 9 12 14 12 14 12 14 13 15 13 15 13 15 9 10 9 10 8 11 8 11 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 5 11 5 11 16 24 16 24 17 25 17 25 17 30 17 30 16 31 16 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 11 31 11 31 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 178.6651 -1.1907 58.9656 -120.8903 -65.4468 114.6974 -177.8372 2.2509 -61.2529 118.8352 63.2205 -116.6914 -76.1017 100.5148 170.884 -12.4996 48.5568 -134.8268 178.9839 -2.4652 -68.5079 110.043 56.5165 -124.9326 179.809 0.5892 -0.3348 -179.5545 177.4593 -1.4146 -2.6284 178.4978 176.9113 -2.7826 0.1753 -179.5187 -176.9486 4.3912 -0.349 -179.0092 178.564 -0.9683 -0.045 -179.5773 -178.5984 2.8987 -0.0597 -178.5625 1.8516 -179.1774 -178.8607 0.1103 179.041 -0.9774 -0.1031 179.8784 178.7491 -1.2367 -0.0155 179.9987 0.0057 179.9984 -179.9756 0.0171 -0.0817 179.9819 179.9039 -0.0325 0.0105 -179.9699 179.702 -0.2784 0.0752 -179.9512 179.6033 -0.423 0.3394 -179.4829 179.0187 -0.8036 0.1354 -179.5923 178.661 -1.0666 0.088 -179.9753 -179.9047 0.032 -0.0247 179.8488 179.9556 -0.1709 0.0 179.8623 -179.9736 -0.1112 -0.1494 179.9771 179.6721 -0.2014 -0.1047 -179.9671 179.6214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-108.5585 -127.2986 -130.6915 0.6426 0.5825 1.4130 13.6244 -5.1158 -8.5087 0.6426 0.5825 1.4130 -126.7539 6.1681 2.0507 52.3561 -7.8571 -2.5462 2.0483 -0.2252 1.4820 -8.1583 -3985.7889 -2687.5665 -1382.5443 -23.0221 -39.7442 -27.6881 125.3262 -35.3888 73.3993 -1118.1685 -850.7795 -645.1988 3.2977 -17.8074 -9.2134 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:37O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s5s8;s8;s9;s6;s7;s6;s7;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868146 0.000000 2.518189 2.519804 0.000000 1.255958 3.672723 1.567466 0.000000 3.672180 1.256223 1.567506 2.446351 0.000000 3.073396 3.180283 1.543743 2.525167 2.593191 0.000000 3.199940 3.100427 1.546654 2.587893 2.521265 2.561911 0.000000 2.445942 3.587753 2.482330 1.490906 2.384795 3.559526 3.556568 0.000000 3.588162 2.445095 2.481845 2.384574 1.490830 3.596410 3.518629 1.416242 0.000000 3.104699 4.860808 3.863975 2.615210 3.724827 4.846497 4.851529 1.410718 2.462494 0.000000 4.862029 3.102201 3.863174 3.724825 2.614544 4.901889 4.794170 2.462758 1.410666 2.876963 0.000000 3.216107 4.491062 2.546623 3.203305 3.899864 1.418992 3.013477 4.527382 4.839791 5.701686 6.201363 0.000000 4.546775 3.133331 2.545145 3.900243 3.118817 3.073107 1.420015 4.766929 4.412431 6.117909 5.550606 3.454830 0.000000 4.151477 3.195202 2.596121 3.484083 2.939101 1.417238 3.770826 4.116994 3.878978 5.321677 4.946065 2.443637 4.026909 0.000000 3.166401 4.285363 2.603717 2.925623 3.564933 3.713519 1.416725 3.872193 4.155550 4.915040 5.363358 3.869307 2.444036 5.027144 0.000000 4.495622 5.207373 4.850483 3.852303 4.280074 5.867176 5.829446 2.419027 2.804779 1.413160 2.468373 6.883845 6.973390 6.130369 5.957178 0.000000 5.209750 4.493007 4.850333 4.280608 3.851849 5.890259 5.805859 2.805297 2.418973 2.468694 1.413117 7.094754 6.734330 5.973170 6.145411 1.423967 0.000000 4.353520 5.494192 3.854275 4.450437 5.047373 2.457046 4.373067 5.696894 5.988169 6.796049 7.287523 1.410298 4.591001 2.822869 5.239902 7.955369 8.168264 0.000000 5.545787 4.321304 3.854441 5.044739 4.396442 4.407815 2.457444 5.912476 5.592223 7.190696 6.648778 4.537456 1.409928 5.393072 2.823086 8.031706 7.797027 5.589603 0.000000 5.086271 4.499124 3.888976 4.659500 4.350580 2.456582 4.926366 5.380319 5.245873 6.484775 6.258135 2.820187 5.035164 1.413904 6.145708 7.317688 7.219947 2.441853 6.303124 0.000000 4.487847 5.219205 3.895796 4.339270 4.726177 4.877467 2.456512 5.222419 5.395770 6.204484 6.497369 4.861070 2.820061 6.177476 1.414587 7.172146 7.299067 6.133935 2.441379 7.222352 0.000000 5.175710 5.503699 4.386404 5.060105 5.235186 2.844415 5.176293 6.063275 6.163508 7.144960 7.318010 2.449730 5.277902 2.451925 6.240788 8.152909 8.229064 1.414837 6.394842 1.412351 7.210587 0.000000 5.528412 5.240561 4.390604 5.228302 5.070795 5.165660 2.845095 6.109003 6.015300 7.234296 7.071563 5.148759 2.450126 6.337121 2.452614 8.125182 8.053676 6.293027 1.415257 7.296973 1.411880 7.284614 0.000000 2.927466 5.762874 4.378284 2.903435 4.562710 5.243027 5.287940 2.179323 3.452970 1.094482 3.971367 5.866897 6.643250 5.830784 5.160132 2.196005 3.469377 6.906486 7.663191 6.879972 6.425112 7.365407 7.575872 0.000000 5.763510 2.924032 4.376594 4.562255 2.902111 5.332526 5.194494 3.453022 2.179085 3.971354 1.094474 6.699819 5.698310 5.215722 5.893635 3.469229 2.196117 7.738306 6.746193 6.499609 6.915597 7.658402 7.299767 5.065696 0.000000 2.927867 4.942075 2.721647 3.174326 4.247173 2.175667 2.733403 4.633187 5.107942 5.747977 6.514022 1.094666 3.320916 3.434242 3.225443 7.015901 7.339951 2.176350 4.179637 3.914843 4.104412 3.441837 4.520821 5.799681 7.083057 0.000000 5.015557 2.702847 2.715221 4.251237 3.014090 2.856856 2.176225 5.020141 4.467959 6.422404 5.531629 3.420747 1.094818 3.461057 3.434360 7.193733 6.817648 4.355749 2.176759 4.386498 3.914862 4.775043 3.442723 7.034051 5.542769 3.616488 0.000000 4.589628 2.605770 2.825824 3.691990 2.547456 2.186886 4.088149 3.927938 3.379237 5.093811 4.220456 3.442436 4.320155 1.094636 5.374369 5.672857 5.306702 3.917275 5.708005 2.168390 6.544301 3.435934 6.691128 5.768581 4.353220 4.347706 3.681172 0.000000 2.513836 4.771564 2.836395 2.530509 3.825129 3.998022 2.186668 3.424697 4.045884 4.239809 5.233638 4.134029 3.442871 5.314013 1.094206 5.368183 5.785733 5.501472 3.916970 6.437094 2.168188 6.521927 3.435634 4.317186 5.933879 3.451103 4.347954 5.653335 0.000000 5.245011 6.294034 5.887566 4.774372 5.374788 6.869645 6.840281 3.417737 3.900074 2.176526 3.451159 7.821959 8.022882 7.121835 6.856186 1.095465 2.179598 8.857792 9.047212 8.250801 8.035907 9.056243 9.059113 2.534032 4.365094 7.919779 8.275797 6.676860 6.172488 0.000000 6.296544 5.242122 5.887299 5.375312 4.773888 6.904194 6.804907 3.900571 3.417776 3.451419 2.176664 8.145317 7.656754 6.884086 7.140960 2.179643 1.095447 9.190919 8.680063 8.098797 8.233316 9.176220 8.946331 4.365100 2.534514 8.418350 7.698040 6.127201 6.800889 2.493543 0.000000 4.884293 6.496811 4.718158 5.198517 6.022427 3.446209 5.027151 6.535298 6.941362 7.572748 8.274668 2.172323 5.217255 3.918561 5.703438 8.802777 9.110511 1.095711 6.027259 3.436921 6.452341 2.180978 6.603967 7.565480 8.764476 2.501825 5.094914 5.012982 5.938805 9.666525 10.153634 0.000000 6.562371 4.798904 4.716430 6.021637 5.112690 5.084979 3.446517 6.852147 6.398987 8.163533 7.377582 5.197882 2.171589 5.897726 3.918811 8.944699 8.599968 6.078746 1.095745 6.685522 3.436604 6.772408 2.181503 8.685225 7.342848 4.947516 2.501845 6.182765 5.012701 9.980518 9.434813 6.484407 0.000000 6.016063 4.948980 4.768489 5.516474 4.960847 3.445555 5.866559 6.040795 5.774978 7.072932 6.607910 3.916021 5.899090 2.174945 7.132698 7.758490 7.553507 3.437239 7.168567 1.095859 8.214904 2.178527 8.237553 7.525505 6.740035 5.010677 5.138386 2.487182 7.426535 8.660823 8.337719 4.346202 7.468398 0.000000 4.914119 6.188424 4.775984 4.946421 5.612934 5.796602 3.444978 5.768791 6.092671 6.567669 7.135517 5.691957 3.915895 7.135904 2.174808 7.534263 7.785265 6.947215 3.437154 8.172922 1.095867 8.097903 2.178413 6.661982 7.620758 4.830528 5.010696 7.513950 2.485817 8.299415 8.695302 7.171643 4.346460 9.186914 0.000000 6.148045 6.509494 5.482042 6.110455 6.300048 3.940207 6.237128 7.097317 7.208478 8.124124 8.321582 3.443278 6.265517 3.445395 7.277080 9.118580 9.206864 2.183110 7.312090 2.180563 8.195755 1.095794 8.217971 8.300336 8.637600 4.348108 5.722400 4.338992 7.555548 9.988425 10.129432 2.516648 7.607349 2.513246 9.066943 0.000000 6.534875 6.218097 5.486283 6.292949 6.123039 6.224853 3.940884 7.151457 7.048171 8.230948 8.046385 6.126428 3.443530 7.380142 3.446233 9.093053 9.010579 7.197018 2.183522 8.289732 2.180468 8.215415 1.095790 8.546845 8.231023 5.453576 4.348939 7.739376 4.338752 9.999087 9.867181 7.414861 2.517323 9.222338 2.513759 9.103276 0.000000 0.3313625 0.2443172 0.1843394 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= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12409 LenP2D= 40259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -957.459182265917 -957.568608658265 -0.109426392348 -957.671097042147 -0.102488383881 -957.067363034505 0.603734007641 -957.755439298695 -0.688076264189 -957.802244066339 -0.046804767645 -957.802588922719 -0.000344856379 -957.802611045506 -0.000022122787 -957.802621947489 -0.000010901983 -957.802554341508 0.000067605981 -957.802561388985 -0.000007047477 -957.802559974742 0.000001414243 -957.802561637242 -0.000001662500 -957.802561688353 -0.000000051110 -957.802561689275 -0.000000000922 -957.802561689579 -0.000000000304 -957.802561689589 -0.000000000010 -957.802561689611 -0.000000000022 -957.802561690 18 9.541706828961e+02 -5.804435384108e+03 2.105127328253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. -1.18886871e+00 -4.23858821e-02 -3.32197430e-02 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 8 8 6 6 6 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 0.014788774 0.008166582 0.081196232 0.019881678 -0.006941209 -0.080300842 -0.010853878 -0.000328657 -0.000252935 -0.019960054 -0.007096667 -0.077280617 -0.024644409 0.005395732 0.075932449 -0.001819345 -0.003167494 -0.000356776 -0.002064189 0.002964136 0.000354196 0.014251737 -0.000605210 -0.006860374 0.013649553 0.001627798 0.007781567 -0.010423652 0.000682619 0.011615298 -0.009690036 -0.001410212 -0.012161365 -0.000042419 0.006030643 0.010056165 0.000958968 -0.006002430 -0.010110690 -0.002563178 -0.001182856 -0.011373701 -0.003228444 0.000895695 0.011110716 -0.005026879 0.001307596 0.016602164 -0.004007210 -0.001633403 -0.016939041 0.003840971 -0.001479761 0.007826185 0.004079285 0.001763910 -0.007526993 0.003000116 -0.005316653 -0.006761322 0.002251404 0.005605537 0.006935944 0.006391291 -0.008555750 0.001418009 0.005855745 0.009067256 -0.001048684 0.000375870 0.000215098 0.002613148 0.000555539 -0.000172787 -0.002585752 -0.000194316 -0.000744266 -0.000699635 -0.000293766 0.000755491 0.000652056 -0.000702985 -0.000095150 0.000540055 -0.000703396 0.000060117 -0.000535919 -0.002963425 -0.000009862 0.000871497 -0.002904158 -0.000202199 -0.001026522 0.001818545 -0.000598838 0.004142301 0.001994245 0.000746999 -0.004038957 0.001144251 -0.002661891 -0.003635443 0.000731284 0.002704455 0.003684350 0.003395164 -0.004242511 0.000610182 0.003121322 0.004458142 -0.000446946 0.081196232 0.016335374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.819436618822 -957.819463165896 -0.000026547075 -957.819463017093 0.000000148804 -957.819463261636 -0.000000244544 -957.819463294397 -0.000000032760 -957.819463302347 -0.000000007950 -957.819463302458 -0.000000000111 -957.819463302528 -0.000000000069 -957.819463302531 -0.000000000004 -957.819463303 9 9.529508229662e+02 -5.761430901738e+03 2.084361351747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775420 -18.775237 -10.006645 -10.006384 -9.944733 -9.944657 -9.944457 -9.944314 -9.944005 -9.942130 -9.942091 -9.924226 -9.922636 -9.906102 -9.905818 -9.905643 -9.905372 -9.905040 -9.904719 -9.904672 -9.903666 -9.901546 -9.900881 -0.972875 -0.968734 -0.824843 -0.792216 -0.772750 -0.756771 -0.714493 -0.713989 -0.675868 -0.673470 -0.670969 -0.647630 -0.605657 -0.591619 -0.551475 -0.547763 -0.541729 -0.534099 -0.515855 -0.510574 -0.471390 -0.464903 -0.449174 -0.441190 -0.435186 -0.419186 -0.415833 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0.457011 0.464973 0.474377 0.480269 0.485383 0.491542 0.502518 0.505082 0.510235 0.521463 0.537738 0.541105 0.557268 0.561495 0.584370 0.586632 0.588984 0.597142 0.603937 0.614203 0.622612 0.633600 0.638247 0.642948 0.655475 0.674585 0.681724 0.690630 0.693894 0.715981 0.719863 0.734761 0.761913 0.772386 0.802703 0.811837 0.819762 0.831414 0.844384 0.864391 0.877171 0.890914 0.906941 0.917455 0.921343 0.942258 0.946913 0.954386 0.957530 0.967018 0.977889 1.000026 1.001534 1.016050 1.054669 1.057731 1.073819 1.100383 1.103943 1.134626 1.148326 1.153738 1.166511 1.206881 1.222808 1.230468 1.243531 1.280386 1.303099 1.311031 1.364884 1.405250 1.417000 1.444394 1.512167 1.522142 1.710923 1.777323 22.251491 22.365855 22.387406 22.484448 22.547158 22.555917 22.560591 22.564319 22.567409 22.592420 22.620999 22.656672 22.658154 22.684053 22.689155 22.694061 22.699504 22.764945 22.768624 22.786602 22.789399 41.547773 41.573807 29.116202 29.116194 15.953626 15.953546 15.955803 15.954517 15.955813 15.951060 15.950764 15.954169 15.954844 15.954769 15.954761 15.955375 15.954907 15.955603 15.954549 15.955216 15.956185 15.955651 15.955665 15.954109 15.954127 2.605856 2.681149 1.558387 1.484012 1.493827 1.528597 1.578515 1.662846 1.607754 1.607937 1.635204 1.619768 1.772594 1.536542 1.426698 1.451447 1.505410 1.450995 1.747603 1.309397 0.984231 1.096956 1.434698 1.566988 1.411483 1.301042 1.245926 1.402891 1.250935 1.364537 1.647211 2.066538 1.372652 1.479197 1.239231 1.305122 1.668124 1.527266 1.643685 1.522916 1.513771 1.052702 1.051795 1.432733 1.383547 1.398259 1.504949 1.442239 1.254416 1.791928 1.182279 1.341315 1.525863 1.612686 1.913310 1.868472 1.644803 1.444279 1.516335 1.393346 1.455534 1.712320 1.803595 1.327696 1.724099 1.689168 1.446607 1.365479 1.594656 1.153762 1.220628 1.257198 1.232562 1.341945 1.261663 1.257006 1.241387 1.270438 1.557869 1.324195 1.331800 1.900116 1.650872 1.440324 1.370913 1.325700 0.969400 1.559721 1.624283 1.139588 1.252727 1.520720 1.375695 1.332500 1.429471 1.342028 1.312520 1.468142 1.304148 1.488349 1.692709 1.372560 1.500640 1.579098 1.535255 1.751515 2.181152 1.468770 1.626121 1.769802 1.499972 1.808457 1.667850 1.796024 1.708090 1.949796 1.650869 1.625892 1.706105 1.757543 1.620202 2.002020 1.731368 1.879241 1.935762 1.749050 1.633816 2.224585 1.809772 2.303802 1.805742 2.211210 2.034325 1.988587 1.839490 1.821092 1.933479 1.888730 2.063555 2.152739 2.092859 1.964941 2.068847 1.795667 2.500349 2.291510 1.960084 2.028406 1.978130 2.274160 2.798648 2.433020 2.748889 2.173155 2.712627 2.993843 2.393418 2.009079 2.014630 2.423933 1.936631 2.089795 2.794318 2.794675 2.453223 2.567365 2.402778 2.387068 2.312203 2.578426 2.544366 2.537958 2.652538 2.728956 2.736774 2.752900 2.789468 2.883767 2.922155 2.929025 2.773938 2.802677 2.899751 2.909849 2.921598 2.852585 2.893620 3.064331 3.080087 2.999990 3.007830 2.749508 2.621021 2.796877 2.583083 2.669683 2.664095 2.582791 2.742100 2.905257 2.960660 2.890754 2.752145 2.954200 3.106639 2.813562 3.380903 2.869907 2.950118 2.938424 5.213190 5.281416 57.411032 57.407246 57.406035 57.410506 57.401958 57.407726 57.409621 57.407326 57.408960 57.407003 57.396874 57.397610 57.398693 57.397008 57.394261 57.395803 57.397803 57.386429 57.408150 57.384292 57.383620 105.841716 105.839859 9.529508229662D+02 PT12650S Fri Mar 2 15:32:33 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C 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 -0.145073 -0.145072 -0.278172 -0.079382 -0.079367 0.455785 0.456083 0.273389 0.273514 -0.394152 -0.394167 -0.358200 -0.358311 -0.415663 -0.415729 -0.216090 -0.216072 -0.259329 -0.259314 -0.242489 -0.242473 -0.242716 -0.242737 0.279551 0.279548 0.269065 0.269086 0.279991 0.279965 0.243943 0.243931 0.229699 0.229706 0.228897 0.228878 0.231737 0.231739 0.00000 -9.94466 -9.94446 -9.94431 -9.94401 -9.94213 -9.94209 -9.92423 -9.92264 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22.76494 22.76862 22.78660 22.78940 41.54777 41.57381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77542 -18.77524 -10.00665 -10.00638 -9.94473 -9.94466 -9.94446 -9.94431 -9.94401 -9.94213 -9.94209 -9.92423 -9.92264 -9.90610 -9.90582 -9.90564 -9.90537 -9.90504 -9.90472 -9.90467 -9.90367 -9.90155 -9.90088 -0.97287 -0.96873 -0.82484 -0.79222 -0.77275 -0.75677 -0.71449 -0.71399 -0.67587 -0.67347 -0.67097 -0.64763 -0.60566 -0.59162 -0.55148 -0.54776 -0.54173 -0.53410 -0.51586 -0.51057 -0.47139 -0.46490 -0.44917 -0.44119 -0.43519 -0.41919 -0.41583 -0.40786 -0.40020 -0.39571 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0.51070 0.20839 0.51417 0.22764 0.51298 0.22374 0.51668 0.24312 0.51616 0.23511 0.51408 0.24402 0.51409 0.24389 0.51595 0.25747 0.51589 0.25677 0.51605 0.25900 0.51602 0.25832 0.51590 0.25625 0.51587 0.25576 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 O O C C C 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 -0.152980 -0.153068 -0.200808 -0.098984 -0.102459 0.437036 0.417137 0.268616 0.268451 -0.378743 -0.378922 -0.346917 -0.338834 -0.393521 -0.399020 -0.209753 -0.210272 -0.239299 -0.244595 -0.236091 -0.236684 -0.243886 -0.243155 0.280761 0.280914 0.258187 0.263274 0.240206 0.248723 0.241893 0.242025 0.226582 0.227346 0.224945 0.225666 0.227852 0.228377 0.00000 -1.23973411e+00 3.17400028e-02 -4.29517711e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1511 0.0807 -0.1092 3.1540 -104.1449 -123.1436 -138.4206 0.8839 1.3229 3.8178 17.7581 -1.2406 -16.5176 0.8839 1.3229 3.8178 -114.0641 3.7102 0.8441 46.6273 -4.1671 -0.0140 -12.9371 4.7486 1.3756 -12.1648 -3883.9679 -2848.8520 -1288.3191 -7.2721 -40.0294 -9.0633 137.4810 -57.6160 51.6821 -1202.6751 -825.9236 -708.1977 -61.5887 -27.8261 1.6650 0 -957.8194633 5.095E-9 8.197E-6 13.202749,-0.9223329,-12.2804161,0.6571274,0.9835337,2.8384335 C01 [X(C21H14O2)] -1.2397341 0.03174 -0.0429518 @ -0.000002081 -0.000000617 -0.000012928 -0.000001067 -0.000000675 0.000013044 0.000015332 -0.000000253 0.000004929 -0.000006783 0.000000177 0.000010413 -0.000011644 -0.000003584 -0.000015003 -0.000010699 0.000009030 0.000002722 0.000009214 -0.000013820 -0.000006543 0.000004077 -0.000000893 0.000019688 0.000007542 0.000003238 -0.000020698 -0.000007264 -0.000001149 -0.000008955 -0.000007923 -0.000000958 0.000005116 -0.000009336 0.000012207 -0.000005588 -0.000013989 -0.000013606 0.000010220 0.000011294 -0.000016725 -0.000000416 0.000006448 0.000022851 0.000002599 0.000003798 0.000000384 0.000002345 0.000004716 0.000000091 -0.000006836 0.000006861 -0.000013451 -0.000001029 0.000005923 0.000023255 0.000006436 -0.000014670 0.000005744 -0.000008128 -0.000017095 -0.000012556 0.000012147 0.000005659 0.000008313 0.000014557 0.000010771 -0.000010918 -0.000016455 0.000002713 -0.000000031 -0.000000604 0.000005883 0.000000384 -0.000002055 0.000001763 -0.000000414 0.000000970 0.000004503 0.000003765 0.000000466 0.000000670 0.000004097 -0.000000515 -0.000001462 -0.000004826 -0.000000912 -0.000001778 -0.000000289 -0.000005478 -0.000001041 -0.000000246 0.000000921 -0.000002913 0.000003044 0.000001942 -0.000000077 -0.000003265 0.000001333 0.000004053 -0.000001373 0.000003072 0.000002572 0.000002599 -0.000002516 -0.000001565 -0.000001315 -0.000002562 -0.000002402 0.000001785 0.000004299 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:37O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s5s8;s8;s9;s6;s7;s6;s7;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000267429 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:37O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s5s8;s8;s9;s6;s7;s6;s7;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10991.inp" -scrdir="/scratch/" chk=000267429-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 000267429 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 16 16 12 12 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000036 0.060346 0.019582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.682105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.2992654842 258 608 258 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 37 37 37 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:37O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s5s8;s8;s9;s6;s7;s6;s7;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868146 0.000000 2.518189 2.519804 0.000000 1.255958 3.672723 1.567466 0.000000 3.672180 1.256223 1.567506 2.446351 0.000000 3.073396 3.180283 1.543744 2.525167 2.593192 0.000000 3.199939 3.100427 1.546654 2.587892 2.521265 2.561911 0.000000 2.445942 3.587753 2.482331 1.490906 2.384795 3.559526 3.556569 0.000000 3.588161 2.445096 2.481845 2.384573 1.490830 3.596410 3.518630 1.416242 0.000000 3.104700 4.860808 3.863975 2.615210 3.724827 4.846498 4.851529 1.410718 2.462493 0.000000 4.862029 3.102201 3.863174 3.724825 2.614543 4.901890 4.794170 2.462758 1.410665 2.876963 0.000000 3.216107 4.491062 2.546623 3.203305 3.899865 1.418992 3.013477 4.527383 4.839791 5.701687 6.201363 0.000000 4.546774 3.133331 2.545145 3.900243 3.118818 3.073107 1.420015 4.766929 4.412432 6.117909 5.550606 3.454830 0.000000 4.151478 3.195201 2.596122 3.484084 2.939101 1.417239 3.770827 4.116995 3.878979 5.321677 4.946065 2.443638 4.026910 0.000000 3.166400 4.285363 2.603717 2.925623 3.564934 3.713519 1.416725 3.872194 4.155551 4.915041 5.363359 3.869306 2.444036 5.027145 0.000000 4.495622 5.207373 4.850483 3.852303 4.280073 5.867176 5.829446 2.419026 2.804778 1.413160 2.468373 6.883845 6.973390 6.130368 5.957178 0.000000 5.209750 4.493007 4.850332 4.280607 3.851848 5.890259 5.805859 2.805296 2.418972 2.468693 1.413118 7.094754 6.734329 5.973170 6.145410 1.423966 0.000000 4.353519 5.494192 3.854275 4.450438 5.047373 2.457045 4.373067 5.696894 5.988169 6.796049 7.287523 1.410298 4.591001 2.822869 5.239902 7.955369 8.168263 0.000000 5.545786 4.321304 3.854440 5.044739 4.396442 4.407815 2.457444 5.912476 5.592223 7.190696 6.648778 4.537456 1.409928 5.393073 2.823086 8.031705 7.797026 5.589604 0.000000 5.086271 4.499124 3.888976 4.659500 4.350580 2.456582 4.926366 5.380319 5.245873 6.484775 6.258134 2.820188 5.035164 1.413904 6.145708 7.317687 7.219946 2.441853 6.303124 0.000000 4.487846 5.219205 3.895796 4.339269 4.726177 4.877467 2.456512 5.222420 5.395770 6.204483 6.497370 4.861069 2.820061 6.177477 1.414586 7.172146 7.299067 6.133935 2.441379 7.222352 0.000000 5.175709 5.503698 4.386404 5.060105 5.235186 2.844415 5.176293 6.063275 6.163508 7.144960 7.318010 2.449730 5.277902 2.451925 6.240787 8.152909 8.229063 1.414837 6.394842 1.412352 7.210587 0.000000 5.528411 5.240561 4.390604 5.228302 5.070796 5.165660 2.845095 6.109004 6.015301 7.234296 7.071563 5.148759 2.450126 6.337122 2.452615 8.125182 8.053676 6.293028 1.415257 7.296973 1.411881 7.284614 0.000000 2.927466 5.762874 4.378284 2.903435 4.562709 5.243027 5.287939 2.179322 3.452969 1.094482 3.971367 5.866896 6.643250 5.830784 5.160131 2.196005 3.469377 6.906485 7.663190 6.879972 6.425112 7.365406 7.575872 0.000000 5.763510 2.924032 4.376594 4.562255 2.902111 5.332526 5.194494 3.453022 2.179086 3.971354 1.094474 6.699820 5.698310 5.215722 5.893635 3.469229 2.196117 7.738306 6.746193 6.499609 6.915597 7.658402 7.299768 5.065696 0.000000 2.927866 4.942075 2.721648 3.174327 4.247174 2.175666 2.733404 4.633187 5.107943 5.747978 6.514022 1.094665 3.320917 3.434242 3.225443 7.015901 7.339950 2.176349 4.179637 3.914843 4.104412 3.441836 4.520821 5.799681 7.083057 0.000000 5.015556 2.702847 2.715221 4.251237 3.014090 2.856856 2.176225 5.020142 4.467960 6.422404 5.531628 3.420747 1.094818 3.461057 3.434360 7.193733 6.817648 4.355749 2.176759 4.386497 3.914862 4.775043 3.442723 7.034051 5.542769 3.616488 0.000000 4.589628 2.605770 2.825824 3.691990 2.547456 2.186886 4.088149 3.927938 3.379237 5.093811 4.220455 3.442437 4.320155 1.094636 5.374369 5.672856 5.306701 3.917275 5.708005 2.168390 6.544301 3.435934 6.691129 5.768580 4.353220 4.347706 3.681172 0.000000 2.513835 4.771564 2.836395 2.530508 3.825129 3.998022 2.186668 3.424698 4.045884 4.239809 5.233638 4.134028 3.442871 5.314013 1.094205 5.368183 5.785732 5.501472 3.916970 6.437094 2.168188 6.521926 3.435634 4.317186 5.933879 3.451103 4.347954 5.653335 0.000000 5.245012 6.294035 5.887567 4.774372 5.374788 6.869646 6.840281 3.417737 3.900074 2.176526 3.451159 7.821959 8.022882 7.121836 6.856187 1.095465 2.179598 8.857792 9.047212 8.250801 8.035907 9.056243 9.059113 2.534033 4.365094 7.919779 8.275797 6.676860 6.172488 0.000000 6.296544 5.242123 5.887298 5.375311 4.773888 6.904194 6.804907 3.900571 3.417775 3.451419 2.176664 8.145317 7.656754 6.884086 7.140960 2.179643 1.095447 9.190919 8.680062 8.098796 8.233316 9.176220 8.946331 4.365099 2.534514 8.418350 7.698040 6.127200 6.800888 2.493543 0.000000 4.884293 6.496811 4.718158 5.198517 6.022428 3.446208 5.027150 6.535299 6.941362 7.572749 8.274667 2.172323 5.217255 3.918562 5.703438 8.802777 9.110511 1.095711 6.027258 3.436921 6.452341 2.180978 6.603966 7.565480 8.764476 2.501824 5.094914 5.012982 5.938805 9.666525 10.153634 0.000000 6.562371 4.798904 4.716430 6.021637 5.112690 5.084980 3.446518 6.852147 6.398988 8.163533 7.377582 5.197883 2.171589 5.897727 3.918811 8.944699 8.599968 6.078747 1.095746 6.685523 3.436605 6.772408 2.181503 8.685225 7.342848 4.947516 2.501846 6.182766 5.012701 9.980518 9.434813 6.484407 0.000000 6.016063 4.948980 4.768488 5.516474 4.960847 3.445555 5.866559 6.040795 5.774978 7.072932 6.607910 3.916021 5.899089 2.174944 7.132698 7.758490 7.553506 3.437239 7.168567 1.095859 8.214903 2.178527 8.237553 7.525504 6.740035 5.010676 5.138385 2.487182 7.426534 8.660823 8.337719 4.346202 7.468398 0.000000 4.914118 6.188425 4.775985 4.946421 5.612934 5.796602 3.444978 5.768792 6.092671 6.567669 7.135518 5.691957 3.915895 7.135905 2.174808 7.534264 7.785264 6.947215 3.437153 8.172922 1.095867 8.097903 2.178413 6.661982 7.620758 4.830528 5.010697 7.513951 2.485818 8.299416 8.695303 7.171643 4.346460 9.186914 0.000000 6.148045 6.509494 5.482042 6.110455 6.300048 3.940207 6.237128 7.097317 7.208478 8.124124 8.321582 3.443278 6.265517 3.445395 7.277079 9.118580 9.206864 2.183110 7.312090 2.180563 8.195755 1.095794 8.217971 8.300336 8.637600 4.348108 5.722400 4.338992 7.555547 9.988425 10.129431 2.516648 7.607350 2.513246 9.066942 0.000000 6.534875 6.218097 5.486283 6.292949 6.123040 6.224854 3.940885 7.151458 7.048172 8.230948 8.046385 6.126428 3.443530 7.380143 3.446234 9.093054 9.010579 7.197019 2.183522 8.289732 2.180468 8.215415 1.095790 8.546845 8.231023 5.453577 4.348940 7.739377 4.338752 9.999088 9.867181 7.414861 2.517323 9.222338 2.513759 9.103277 0.000000 C21H14O2 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:37O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s5s8;s8;s9;s6;s7;s6;s7;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3313625 0.2443172 0.1843394 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= 13861 NPrTT= 72156 LenC2= 12409 LenP2D= 40259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -957.481513392980 -957.575363708471 -0.093850315491 -957.666456801880 -0.091093093409 -957.134794416794 0.531662385086 -957.785249355338 -0.650454938544 -957.818767258875 -0.033517903537 -957.819380453920 -0.000613195046 -957.819400222761 -0.000019768841 -957.819412555443 -0.000012332682 -957.819480368736 -0.000067813293 -957.819480386971 -0.000000018235 -957.819480864433 -0.000000477462 -957.819481208986 -0.000000344553 -957.819481257644 -0.000000048658 -957.819481258805 -0.000000001161 -957.819481258959 -0.000000000155 -957.819481259004 -0.000000000045 -957.819481258992 0.000000000012 -957.819481259 18 9.529507635628e+02 -5.761430960383e+03 2.084361450077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862080. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.63D+02 1.42D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.10D+02 3.53D+00. 111 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.12D-01 1.08D-01. 111 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.20D-04 2.51D-03. 95 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.60D-07 4.02D-05. 22 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.55D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.40D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 564 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.419 -1.872 210.432 0.587 -13.223 196.087 485.288 -5.841 359.850 2.259 -46.611 493.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4261.800S Fri Mar 2 15:50:42 2018 -18.77541 -18.77524 -10.00664 -10.00638 -9.94473 -9.94465 -9.94446 -9.94431 -9.94400 -9.94213 -9.94209 -9.92423 -9.92263 -9.90610 -9.90582 -9.90565 -9.90537 -9.90504 -9.90472 -9.90468 -9.90367 -9.90155 -9.90089 -0.97287 -0.96873 -0.82484 -0.79222 -0.77276 -0.75677 -0.71449 -0.71399 -0.67587 -0.67347 -0.67097 -0.64763 -0.60565 -0.59162 -0.55148 -0.54776 -0.54173 -0.53410 -0.51585 -0.51057 -0.47140 -0.46491 -0.44917 -0.44119 -0.43519 -0.41919 -0.41583 -0.40786 -0.40020 -0.39572 -0.39183 -0.39014 -0.37685 -0.37429 -0.37146 -0.36591 -0.36020 -0.35156 -0.35064 -0.33555 -0.32910 -0.32336 -0.31765 -0.31165 -0.30369 -0.29806 -0.29417 -0.26224 -0.26131 -0.23980 -0.22835 -0.22675 -0.21953 -0.21801 -0.20482 -0.12700 -0.10702 -0.04432 -0.04184 -0.03877 -0.02968 -0.02154 -0.02107 0.08278 0.08974 0.09053 0.09359 0.10135 0.10226 0.10774 0.11175 0.12017 0.12808 0.13307 0.13442 0.13549 0.14155 0.14344 0.15429 0.15810 0.16447 0.17276 0.17889 0.18809 0.19003 0.20325 0.21044 0.21753 0.22151 0.22903 0.23697 0.24070 0.25133 0.25426 0.25809 0.26033 0.26314 0.26993 0.27431 0.27656 0.28430 0.29627 0.29896 0.30156 0.30295 0.31122 0.31149 0.32188 0.33478 0.33670 0.34443 0.34817 0.35119 0.35185 0.35808 0.36031 0.36356 0.36430 0.36798 0.37539 0.37852 0.38259 0.39010 0.39664 0.40347 0.40668 0.40946 0.41767 0.41929 0.42471 0.43141 0.43606 0.43707 0.44828 0.45700 0.46496 0.47438 0.48026 0.48539 0.49154 0.50251 0.50508 0.51024 0.52148 0.53775 0.54110 0.55728 0.56149 0.58437 0.58663 0.58899 0.59714 0.60394 0.61420 0.62263 0.63360 0.63827 0.64293 0.65549 0.67459 0.68175 0.69061 0.69390 0.71599 0.71986 0.73476 0.76190 0.77240 0.80271 0.81182 0.81977 0.83141 0.84438 0.86439 0.87717 0.89092 0.90694 0.91746 0.92134 0.94225 0.94692 0.95440 0.95753 0.96703 0.97790 1.00002 1.00155 1.01604 1.05467 1.05774 1.07382 1.10038 1.10395 1.13463 1.14832 1.15375 1.16652 1.20688 1.22280 1.23046 1.24353 1.28039 1.30310 1.31103 1.36488 1.40524 1.41702 1.44440 1.51217 1.52214 1.71092 1.77733 22.25149 22.36585 22.38740 22.48445 22.54716 22.55591 22.56059 22.56432 22.56741 22.59242 22.62100 22.65667 22.65816 22.68405 22.68915 22.69406 22.69950 22.76495 22.76863 22.78660 22.78940 41.54778 41.57381 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 O O C C C 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 -0.152951 -0.153117 -0.200503 -0.099194 -0.102323 0.437034 0.417002 0.268690 0.268358 -0.378696 -0.378949 -0.347032 -0.338799 -0.393500 -0.398992 -0.209766 -0.210267 -0.239261 -0.244617 -0.236086 -0.236706 -0.243956 -0.243117 0.280755 0.280911 0.258203 0.263252 0.240153 0.248757 0.241892 0.242018 0.226577 0.227344 0.224953 0.225689 0.227884 0.228361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.152951 -0.153117 -0.200503 -0.099194 -0.102323 0.437034 0.417002 0.268690 0.268358 -0.097941 -0.098038 -0.088829 -0.075547 -0.153347 -0.150235 0.032126 0.031751 -0.012684 -0.017272 -0.011134 -0.011017 -0.016072 -0.014756 0.00000 1.23954451e+00 5.08485457e-02 -9.91592414e-03 2.70418818e+02 -1.87160126e+00 2.10431559e+02 5.87029160e-01 -1.32226750e+01 1.96086993e+02 -6.6353 -0.0006 -0.0005 0.0006 4.1309 8.4337 18.2486 27.5628 38.1292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5329 27.3674 38.0483 62.4026 87.5182 96.3673 134.0560 154.4149 183.6905 220.2946 235.4434 242.6468 247.4309 296.1626 302.6404 338.4220 398.5321 401.4781 407.6521 446.2696 486.7736 500.1969 523.5268 525.2280 544.2643 614.3770 615.4808 624.6111 665.6270 679.7955 688.5225 699.1011 700.4628 703.6747 757.8533 758.8505 786.1781 803.3727 830.9114 847.0763 852.6454 861.9504 906.9587 911.5744 921.0082 926.6532 974.5928 978.6068 983.6438 986.1997 989.9583 991.8919 995.1351 997.3649 1008.0919 1013.4543 1026.4444 1031.5884 1068.4799 1083.0914 1090.4487 1096.3505 1168.3744 1173.4212 1174.2831 1179.9919 1182.5222 1191.3517 1198.4105 1201.7839 1246.9151 1279.3605 1324.4151 1328.5890 1374.7031 1379.6817 1408.4621 1433.6601 1435.7552 1451.6276 1455.6486 1481.1856 1482.5647 1587.2886 1588.3775 1590.5463 1601.5564 1606.3074 1609.0669 1624.5357 1651.8971 3124.8763 3125.5237 3134.6709 3136.1795 3137.8231 3148.3634 3150.7120 3151.7435 3156.7999 3159.8941 3163.3709 3167.3845 3168.9578 3172.5822 5.6046 4.0574 4.0886 4.7585 5.2579 4.5959 8.2570 8.8594 5.3880 4.9218 4.4862 6.3316 7.1398 6.2486 5.0194 9.3104 2.7974 2.8240 3.2377 4.4145 3.5268 3.9229 9.2175 7.6550 6.5064 6.2995 6.4060 6.5268 4.9629 6.4116 4.3993 1.7889 3.5119 2.1435 2.0809 1.9673 1.3953 4.4500 4.5174 1.2545 1.2490 5.5863 3.4308 1.4526 1.7695 1.6146 1.4084 1.4529 2.5496 1.8538 5.8997 4.5313 1.3699 1.4686 2.4765 1.3616 2.5128 2.2082 2.9922 2.3781 1.6715 1.6641 1.3012 1.0522 1.0561 2.5525 2.1686 3.3785 1.1417 1.1401 4.4964 1.6303 1.3555 1.3280 6.7799 8.0490 8.2672 2.2456 2.2366 2.5026 2.5437 2.1454 2.1428 6.7042 6.7067 6.0949 7.6859 5.9335 6.0775 9.9054 12.6284 1.0846 1.0847 1.0883 1.0887 1.0865 1.0926 1.0931 1.0902 1.0958 1.0954 1.0956 1.1011 1.1004 1.1004 0.0010 0.0018 0.0035 0.0109 0.0237 0.0251 0.0874 0.1245 0.1071 0.1407 0.1465 0.2196 0.2575 0.3229 0.2709 0.6283 0.2618 0.2682 0.3170 0.5180 0.4924 0.5783 1.4885 1.2442 1.1356 1.4010 1.4298 1.5003 1.2955 1.7457 1.2288 0.5151 1.0152 0.6253 0.7042 0.6675 0.5081 1.6922 1.8376 0.5303 0.5350 2.4453 1.6627 0.7112 0.8844 0.8169 0.7882 0.8198 1.4535 1.0623 3.4065 2.6266 0.7993 0.8607 1.4828 0.8240 1.5598 1.3845 2.0127 1.6436 1.1710 1.1785 1.0466 0.8536 0.8580 2.0940 1.7867 2.8252 0.9661 0.9702 4.1190 1.5722 1.4008 1.3811 7.5490 9.0271 9.6627 2.7194 2.7164 3.1071 3.1756 2.7732 2.7750 9.9520 9.9693 9.0846 11.6152 9.0203 9.2710 15.4021 20.3032 6.2402 6.2434 6.3006 6.3090 6.3029 6.3808 6.3931 6.3808 6.4338 6.4439 6.4594 6.5082 6.5108 6.5255 3.3125 0.5710 0.0368 0.2706 2.2294 0.3990 0.0724 4.9729 0.1098 1.2941 0.3144 0.4721 2.4914 0.2283 0.3108 7.1833 0.0658 0.0309 1.1334 0.0059 8.8569 3.6291 0.2144 0.5133 13.6820 2.6262 0.7713 57.8244 0.0320 0.1222 8.6070 36.3818 9.3821 48.2680 41.0295 45.1181 79.9002 5.1250 16.6652 0.2479 0.2750 0.4428 0.5468 0.0811 1.1707 1.4666 0.4328 0.1352 2.4850 4.0098 2.7193 1.7224 0.3429 0.1105 2.4036 0.0002 1.9517 16.0254 27.6935 1.2849 5.7697 19.3347 10.6162 0.1563 0.3862 24.9935 3.1845 3.6260 2.0302 2.6291 329.4350 2.4592 3.3832 1.7039 0.4076 0.0513 12.7975 19.2718 2.6544 1.7533 0.9023 36.7652 22.3956 71.2916 67.7062 2.0593 1.2255 10.4742 0.8531 104.5960 64.9345 0.4826 0.1383 7.8902 10.9901 2.0906 27.1401 27.8883 4.6661 21.8351 15.7904 4.1771 16.8356 15.4613 26.1244 8 8 6 6 6 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 0.01 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