Gaussian 09 GINC-KIMIK2073 CBGUSER 000229385 EM64L-G09RevD.01 5-Jan-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 188.13789999999995 0 1 AuxInfo=1/0/N:12,15,10,14,8,6,4,3,5,7,9,11,13,2,1/CRV:13.3,14.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31654.inp" -scrdir="/scratch/" chk=000229385.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 000229385 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 16 16 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 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 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 1.0078250 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 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 (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 1 2 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 12 12 12 13 14 14 14 15 15 15 11 13 13 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 33 34 35 36 14 15 37 38 39 40 41 1.4604 1.3789 1.2072 1.5347 1.5346 1.107 1.1072 1.5347 1.1071 1.1072 1.5348 1.1072 1.1076 1.5345 1.1071 1.107 1.5324 1.1074 1.108 1.5352 1.1069 1.107 1.5257 1.1105 1.108 1.5271 1.1076 1.1076 1.1038 1.1044 1.0959 1.0959 1.0957 1.5059 1.5224 1.1124 1.1123 1.0974 1.1004 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 1 1 1 9 9 32 10 10 10 34 34 35 1 1 2 13 13 13 15 15 37 14 14 14 39 39 40 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 13 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 2 14 14 15 37 38 37 38 38 39 40 41 40 41 41 118.3666 111.3867 109.8484 109.8253 109.9319 109.8873 105.8105 111.437 109.9017 109.8733 109.8564 109.8438 105.7732 111.391 109.8955 109.8637 109.9281 109.8367 105.7732 111.4268 109.8617 109.8783 109.8578 109.8693 105.7931 111.2155 109.793 109.7191 110.0661 109.8954 106.0191 111.4936 109.9701 109.9565 109.7811 109.7748 105.7023 111.0524 110.3709 110.5761 109.3866 109.6651 105.6441 111.7153 109.8534 109.8608 109.7018 109.7068 105.833 109.1583 108.9136 101.2121 112.6746 113.3528 110.8369 111.6123 111.6045 111.189 107.3634 107.4257 107.4171 121.9415 108.1594 129.8854 110.6745 108.3132 110.3992 110.6759 110.9011 105.7367 111.7761 111.378 111.1194 107.1556 107.5657 107.6273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 1 2 2 2 13 13 13 37 37 37 38 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 32 33 2 14 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 15 37 38 15 37 38 39 40 41 39 40 41 39 40 41 80.3373 -43.0594 -159.8831 0.6292 179.4068 179.9824 57.9613 -58.0319 57.9362 -64.085 179.9218 -58.0436 179.9352 63.942 179.975 -57.9481 58.0359 -58.027 64.0499 -179.9661 58.037 -179.8861 -63.9022 179.9886 58.0002 -57.9968 -57.964 -179.9525 64.0505 57.986 -64.0025 -179.9995 179.8559 57.7924 -58.3464 57.7979 -64.2656 179.5956 -58.1893 179.7472 63.6084 179.9735 57.9624 -58.0328 -58.0358 179.9531 63.958 57.9538 -64.0573 179.9475 179.481 57.992 -58.5366 -58.6141 179.8969 63.3683 57.7859 -63.7031 179.7683 179.9803 58.0012 -58.0292 -57.8996 -179.8787 64.0909 57.8817 -64.0974 179.8722 170.1125 -68.7536 58.137 -67.8239 53.31 -179.7995 47.6012 168.7351 -64.3744 60.0771 -60.065 -179.9858 -177.8567 62.0013 -57.9196 -62.0019 177.8561 57.9352 136.7897 -101.7161 13.6173 -44.5622 76.932 -167.7346 -66.3394 53.4943 173.4821 173.57 -66.5963 53.3915 56.542 176.3757 -63.6365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 7839 LenP2D= 24584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.23D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00273 0.00302 0.00307 0.00309 0.00310 0.00335 0.00405 0.00410 0.00432 0.00473 0.00816 0.01999 0.03407 0.03408 0.03414 0.03420 0.03463 0.03479 0.03597 0.03707 0.03953 0.04725 0.04766 0.04770 0.04771 0.04784 0.04790 0.04810 0.04840 0.05072 0.05212 0.05479 0.05504 0.05562 0.05624 0.05670 0.08202 0.08329 0.08403 0.08412 0.08421 0.08435 0.08437 0.08441 0.08785 0.09849 0.11953 0.12160 0.12220 0.12258 0.12271 0.12275 0.12284 0.12288 0.12336 0.13462 0.14040 0.15323 0.15825 0.16003 0.16018 0.16040 0.16257 0.18108 0.21097 0.21900 0.21904 0.21909 0.21910 0.21926 0.22007 0.22594 0.23614 0.25223 0.25412 0.27792 0.28951 0.28994 0.28996 0.29002 0.29015 0.29130 0.29574 0.30059 0.30776 0.31846 0.32050 0.32405 0.32529 0.32785 0.32826 0.32854 0.32856 0.32861 0.32890 0.32894 0.32902 0.32905 0.32910 0.32915 0.32920 0.32926 0.32932 0.33098 0.33216 0.33425 0.33660 0.33691 0.34079 0.34139 0.34183 0.34414 0.34512 0.36324 0.49584 0.86737 RFO step: Lambda=-1.21847450D-08. 1 2 0.00076117 0.00000050 0.00000045 0.00000016 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.82608 2.64532 2.36729 2.92010 2.91972 2.09821 2.09812 2.92026 2.09839 2.09789 2.92045 2.09792 2.09702 2.92018 2.09840 2.09829 2.92286 2.09816 2.09741 2.92118 2.09854 2.09816 2.89922 2.09069 2.09294 2.91778 2.09642 2.09633 2.08901 2.08432 2.09117 2.09100 2.08940 2.87547 2.91017 2.09497 2.08759 2.08629 2.08434 2.08676 2.03484 1.97689 1.90676 1.90690 1.90705 1.90811 1.85412 1.97840 1.90718 1.90710 1.90615 1.90731 1.85354 1.97646 1.90656 1.90880 1.90726 1.90587 1.85496 1.97888 1.90731 1.90669 1.90668 1.90662 1.85348 1.96714 1.90605 1.90505 1.91234 1.91224 1.85779 1.97843 1.90830 1.90836 1.90549 1.90583 1.85325 1.94964 1.91517 1.91423 1.90368 1.90416 1.87540 1.97254 1.90498 1.90494 1.91163 1.91207 1.85388 1.94026 1.89675 1.81025 1.93800 1.94973 1.92442 1.93718 1.93668 1.94722 1.87742 1.88117 1.88136 2.15175 1.92428 2.20690 1.96796 1.87025 1.89229 1.92639 1.95337 1.84780 1.93952 1.93321 1.92656 1.87582 1.88991 1.89724 1.50968 -0.62832 -2.67577 -0.00590 3.11287 3.12471 0.99444 -1.02677 0.99462 -1.13565 3.12633 -1.02693 3.12599 1.10478 3.13257 -1.02070 1.00281 -1.02069 1.10923 3.13274 1.00169 3.13161 -1.12806 3.13737 1.00600 -1.01497 -1.01497 3.13684 1.11587 1.00578 -1.12559 3.13662 3.11833 0.98858 -1.03594 0.98879 -1.14096 3.11771 -1.03346 3.11997 1.09545 3.13546 1.00520 -1.01698 -1.01601 3.13692 1.11474 1.00458 -1.12567 3.13533 3.13211 1.01864 -1.03764 -1.02488 -3.13835 1.08855 1.00726 -1.10621 3.12069 -3.14151 1.00995 -1.00924 -1.00969 -3.14141 1.12258 1.00952 -1.12220 -3.14140 3.05609 -1.11311 1.04308 -1.10697 1.00702 -3.11998 0.93682 3.05081 -1.07620 1.04610 -1.04049 -3.13873 -3.10909 1.08750 -1.01074 -1.08216 3.11443 1.01619 2.83939 -1.32073 0.66649 -0.32591 1.79715 -2.49881 -1.12446 0.95937 3.06158 3.06776 -1.13159 0.97061 1.01456 3.09840 -1.08258 0.00000 -0.00002 -0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 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 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00006 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00016 0.00015 0.00012 0.00014 0.00013 0.00009 0.00014 0.00013 0.00009 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00025 -0.00021 -0.00028 -0.00024 -0.00020 -0.00028 -0.00021 -0.00022 -0.00022 -0.00021 -0.00022 -0.00022 -0.00021 -0.00022 -0.00022 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00007 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 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0.00024 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00047 -0.00057 -0.00080 -0.00054 -0.00063 -0.00087 -0.00025 -0.00032 -0.00025 -0.00007 -0.00014 -0.00007 0.00005 -0.00002 0.00005 2.82607 2.64528 2.36727 2.92010 2.91972 2.09821 2.09812 2.92026 2.09839 2.09789 2.92043 2.09792 2.09702 2.92018 2.09840 2.09829 2.92285 2.09816 2.09741 2.92118 2.09854 2.09816 2.89919 2.09069 2.09294 2.91778 2.09642 2.09633 2.08904 2.08431 2.09117 2.09100 2.08941 2.87548 2.91010 2.09505 2.08756 2.08630 2.08434 2.08676 2.03482 1.97688 1.90675 1.90691 1.90705 1.90811 1.85412 1.97842 1.90717 1.90710 1.90614 1.90732 1.85353 1.97647 1.90655 1.90880 1.90727 1.90586 1.85495 1.97887 1.90731 1.90669 1.90669 1.90661 1.85348 1.96712 1.90606 1.90505 1.91236 1.91223 1.85780 1.97845 1.90829 1.90836 1.90548 1.90584 1.85324 1.94961 1.91517 1.91425 1.90365 1.90421 1.87539 1.97254 1.90498 1.90494 1.91163 1.91207 1.85388 1.94033 1.89677 1.81025 1.93792 1.94973 1.92441 1.93717 1.93669 1.94722 1.87742 1.88117 1.88135 2.15175 1.92425 2.20692 1.96807 1.87007 1.89236 1.92635 1.95352 1.84764 1.93951 1.93321 1.92660 1.87578 1.88990 1.89728 1.50900 -0.62896 -2.67641 -0.00626 3.11245 3.12450 0.99423 -1.02697 0.99442 -1.13585 3.12614 -1.02714 3.12578 1.10459 3.13228 -1.02097 1.00252 -1.02099 1.10894 3.13243 1.00140 3.13134 -1.12836 3.13728 1.00591 -1.01507 -1.01506 3.13675 1.11577 1.00568 -1.12569 3.13651 3.11817 0.98840 -1.03614 0.98863 -1.14113 3.11751 -1.03362 3.11980 1.09526 3.13536 1.00511 -1.01707 -1.01610 3.13683 1.11465 1.00449 -1.12576 3.13525 3.13205 1.01865 -1.03765 -1.02492 -3.13833 1.08856 1.00723 -1.10618 3.12071 -3.14146 1.01000 -1.00920 -1.00964 -3.14137 1.12261 1.00956 -1.12216 -3.14137 3.05641 -1.11277 1.04335 -1.10669 1.00731 -3.11975 0.93710 3.05110 -1.07595 1.04607 -1.04052 -3.13877 -3.10911 1.08747 -1.01078 -1.08218 3.11440 1.01615 2.83892 -1.32130 0.66568 -0.32645 1.79652 -2.49968 -1.12471 0.95906 3.06133 3.06768 -1.13173 0.97054 1.01461 3.09838 -1.08253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003352 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.404279e-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 1 1 2 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 12 12 12 13 14 14 14 15 15 15 11 13 13 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 33 34 35 36 14 15 37 38 39 40 41 1.4955 1.3998 1.2527 1.5453 1.545 1.1103 1.1103 1.5453 1.1104 1.1102 1.5454 1.1102 1.1097 1.5453 1.1104 1.1104 1.5467 1.1103 1.1099 1.5458 1.1105 1.1103 1.5342 1.1063 1.1075 1.544 1.1094 1.1093 1.1055 1.103 1.1066 1.1065 1.1057 1.5216 1.54 1.1086 1.1047 1.104 1.103 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 1 1 1 9 9 32 10 10 10 34 34 35 1 1 2 13 13 13 15 15 37 14 14 14 39 39 40 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 13 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 2 14 14 15 37 38 37 38 38 39 40 41 40 41 41 116.588 113.2676 109.2491 109.2572 109.2658 109.3265 106.233 113.354 109.2732 109.2689 109.2145 109.2811 106.1999 113.2427 109.2381 109.3662 109.2779 109.1981 106.2812 113.3814 109.2806 109.2451 109.2447 109.2415 106.1963 112.709 109.2084 109.1512 109.5691 109.5635 106.4435 113.3559 109.3376 109.341 109.1763 109.1962 106.1831 111.7062 109.7312 109.6775 109.0728 109.1006 107.4524 113.0184 109.1472 109.1451 109.5283 109.5538 106.2198 111.1685 108.6761 103.7199 111.0394 111.7112 110.261 110.9922 110.9638 111.5672 107.5681 107.783 107.7938 123.2864 110.2529 126.4462 112.7557 107.1577 108.42 110.3739 111.92 105.8711 111.1263 110.7645 110.3837 107.4768 108.2841 108.704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 1 2 2 2 13 13 13 37 37 37 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 32 33 2 14 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 15 37 38 15 37 38 39 40 41 39 40 41 39 40 86.4984 -36.0003 -153.3103 -0.3382 178.3546 179.0326 56.9771 -58.8294 56.9876 -65.0679 179.1256 -58.8386 179.1059 63.2994 179.4829 -58.4816 57.4569 -58.4814 63.5541 179.4926 57.3927 179.4283 -64.6332 179.7581 57.6396 -58.1534 -58.1537 179.7278 63.9348 57.6269 -64.4916 179.7154 178.6671 56.6413 -59.355 56.6538 -65.372 178.6317 -59.2131 178.7611 62.7648 179.6486 57.594 -58.2687 -58.2129 179.7325 63.8698 57.5582 -64.4964 179.6409 179.4564 58.3639 -59.4526 -58.7216 -179.8141 62.3694 57.7115 -63.3809 178.8025 -179.9952 57.8661 -57.8254 -57.8507 -179.9894 64.3191 57.8415 -64.2972 -179.9887 175.1013 -63.7762 59.764 -63.4246 57.6979 -178.7619 53.6758 174.7983 -61.6615 59.9374 -59.6155 -179.8363 -178.1378 62.3094 -57.9114 -62.0032 178.444 58.2232 162.685 -75.6724 38.1869 -18.6734 102.9692 -143.1715 -64.427 54.968 175.4157 175.7694 -64.8355 55.6121 58.1303 177.5253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:12,15,10,14,8,6,4,3,5,7,9,11,13,2,1/CRV:13.3,14.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262754 0.000000 6.283813 6.721007 0.000000 7.492908 7.795139 1.534697 0.000000 4.959384 5.389069 1.534597 2.535337 0.000000 8.801978 9.128796 2.536177 1.534693 3.900654 0.000000 3.790210 4.458093 2.535456 3.900291 1.534761 5.071632 0.000000 10.027846 10.264078 3.900933 2.535837 5.071174 1.534473 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0.21140 0.86567 0.78745 0.81652 0.06647 0.12080 0.06662 1.17421 0.81424 0.72555 0.64153 0.88317 0.88930 0.92276 0.15101 0.12920 0.15604 1.17421 0.81441 0.72568 0.67542 0.92852 0.89491 0.90046 0.22739 0.17362 0.17086 0.51545 0.28659 0.51525 0.28492 0.51537 0.28727 0.51521 0.28609 0.51520 0.28527 0.51476 0.28076 0.51518 0.28964 0.51525 0.29032 0.51505 0.28758 0.51429 0.28217 0.51509 0.29318 0.51501 0.29267 0.51049 0.25041 0.51191 0.27813 0.51507 0.28815 0.51511 0.28849 0.51212 0.26111 0.51601 0.26134 0.51519 0.27179 0.51515 0.27154 0.51578 0.26621 0.50548 0.26419 0.50610 0.24785 0.51318 0.26532 0.50971 0.24792 0.51411 0.26211 0.3469 0.4947 1.4459 1.5670 -92.8861 -94.0083 -98.6185 -4.7270 -4.5850 -1.9915 2.2849 1.1626 -3.4475 -4.7270 -4.5850 -1.9915 -159.7298 2.0706 4.2751 -29.2923 22.2630 20.8719 -0.6379 3.0991 2.5031 12.1378 -13008.4208 -492.8751 -407.2526 -219.9885 78.1363 -10.0139 97.3835 83.2259 80.1247 -2311.5599 -2396.5380 -153.0224 8.7935 27.3822 -16.7932 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 0 188.13789999999995 AuxInfo=1/0/N:12,15,10,14,8,6,4,3,5,7,9,11,13,2,1/CRV:13.3,14.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335317 0.000000 6.416445 6.853841 0.000000 7.652567 7.989188 1.545251 0.000000 5.072344 5.552262 1.545047 2.580932 0.000000 8.982207 9.314503 2.582454 1.545336 3.964484 0.000000 3.873794 4.537136 2.580716 3.963602 1.545436 5.163158 0.000000 10.234809 10.500723 3.965858 2.582893 5.163794 1.545291 6.510129 0.000000 2.499470 3.356533 3.959313 5.155031 2.574153 6.503785 1.546708 7.737815 0.000000 11.555923 11.828292 5.165375 3.966416 6.511029 2.582922 7.746071 1.545823 9.070330 0.000000 1.495498 2.771945 5.130453 6.477631 3.934007 7.712851 2.549773 9.044464 1.534201 10.295733 0.000000 12.811129 13.035421 6.507166 5.159736 7.740601 3.961557 9.071768 2.576853 10.314541 1.544023 11.612804 0.000000 1.399846 1.252715 7.106971 8.267785 5.723553 9.635247 4.642337 10.832948 3.249049 12.187099 2.463744 13.399265 0.000000 2.397838 2.479807 8.472374 9.568409 7.030774 10.982758 6.025577 12.127155 4.548595 13.521124 3.792351 14.688149 1.521632 0.000000 3.751317 2.917012 9.299059 10.278473 7.839367 11.723171 6.993038 12.777676 5.538453 14.204300 4.995525 15.298826 2.549461 1.539997 0.000000 6.576944 7.324370 1.110326 2.179885 2.179922 2.803772 2.813480 4.249831 4.245117 5.275010 5.249889 6.681180 7.443432 8.784472 9.754720 0.000000 6.616674 6.780781 1.110278 2.179954 2.180673 2.818360 2.805889 4.257025 4.254423 5.291464 5.248256 6.692599 7.194698 8.639677 9.412935 1.776167 0.000000 7.709783 8.262101 2.180266 1.110419 2.802278 2.179579 4.249446 2.812927 5.260474 4.253085 6.652862 5.277177 8.399347 9.597268 10.338466 2.541581 3.095713 0.000000 7.758522 7.800349 2.180014 1.110155 2.816607 2.180247 4.253498 2.809754 5.282741 4.255033 6.663148 5.276797 8.196376 9.483212 10.036794 3.095411 2.529437 1.775758 0.000000 5.165607 5.951570 2.179447 2.813338 1.110170 4.249207 2.180304 5.282596 2.790258 6.686167 4.220745 7.818038 5.923507 7.081876 7.933172 2.530679 3.095681 2.577118 3.150718 0.000000 5.221526 5.272595 2.180752 2.807142 1.109694 4.255902 2.178915 5.282144 2.809030 6.694983 4.226664 7.821604 5.611938 6.904226 7.509891 3.095920 2.540564 3.116049 2.586273 1.776135 0.000000 9.131314 9.269385 2.809406 2.180441 4.256601 1.110425 5.281464 2.179935 6.692370 2.813684 7.795146 4.252027 9.707484 11.120213 11.823736 3.119640 2.588726 3.095621 2.538221 4.787683 4.459459 0.000000 9.092309 9.663130 2.812841 2.179938 4.248617 1.110368 5.281385 2.179852 6.676887 2.808490 7.789494 4.248535 9.881374 11.219111 12.081716 2.576586 3.148905 2.533010 3.095622 4.431555 4.786424 1.775891 0.000000 4.143911 5.222262 2.798288 4.246293 2.179499 5.267684 1.110301 6.680723 2.185287 7.810585 2.785332 9.190775 5.149641 6.467816 7.598288 2.573191 3.109640 4.447883 4.782907 2.543149 3.094057 5.437683 5.149772 0.000000 4.189169 4.406064 2.818516 4.253879 2.178460 5.293026 1.109901 6.695476 2.184916 7.838161 2.777050 9.210342 4.760013 6.243081 7.123067 3.155836 2.587179 4.785976 4.437196 3.094312 2.522899 5.175888 5.481825 1.778290 0.000000 10.277906 10.708456 4.254826 2.810514 5.277666 2.181196 6.688936 1.110501 7.808479 2.179571 9.171617 2.802726 10.932880 12.148906 12.823871 4.449753 4.791977 2.583422 3.128664 5.160461 5.450359 3.096456 2.538623 6.813152 7.046348 0.000000 10.317773 10.360246 4.255791 2.815759 5.289339 2.181091 6.693156 1.110300 7.827067 2.179680 9.180958 2.802888 10.781808 12.063946 12.587993 4.786408 4.445924 3.143029 2.585880 5.475322 5.172073 2.534383 3.096228 7.036405 6.814424 1.775744 0.000000 2.768825 2.859593 4.259151 5.282554 2.809614 6.698191 2.184430 7.829286 1.106346 9.216636 2.164962 10.388113 3.029537 4.329815 5.043236 4.789689 4.465074 5.440549 5.175335 3.114795 2.589105 6.838794 7.042852 3.100264 2.540659 7.935392 7.761015 0.000000 2.692278 4.004036 4.250591 5.284286 2.817849 6.684283 2.184624 7.824575 1.107534 9.199839 2.166204 10.378689 3.608060 4.645295 5.695354 4.429001 4.790421 5.154283 5.484721 2.577240 3.159343 7.044349 6.791562 2.534006 3.100348 7.737475 7.966133 1.784828 0.000000 11.672001 11.793429 5.281387 4.253421 6.692470 2.809158 7.824761 2.178360 9.206236 1.109380 10.357081 2.181717 12.244609 13.633410 14.288305 5.447409 5.171919 4.786598 4.449496 7.040063 6.826547 2.583207 3.128033 7.924896 7.759054 3.093566 2.533608 9.319644 9.464277 0.000000 11.636273 12.099752 5.280093 4.249524 6.682765 2.808786 7.820619 2.178294 9.189935 1.109328 10.348265 2.182007 12.377236 13.708093 14.495923 5.153766 5.471523 4.439128 4.784792 6.797777 7.039139 3.135736 2.577197 7.726937 7.962830 2.533506 3.093505 9.464764 9.272278 1.774496 0.000000 2.125401 2.452227 5.320105 6.715169 4.270440 7.867103 2.843391 9.238256 2.189422 10.432178 1.105459 11.782699 2.583263 4.035970 5.074382 5.519769 5.204801 7.058767 6.824928 4.797145 4.440714 7.793382 8.002601 3.194856 2.617783 9.491627 9.319964 2.502160 3.093641 10.376426 10.530225 0.000000 2.058035 3.762823 5.289097 6.700066 4.264456 7.831001 2.820215 9.215553 2.195973 10.393055 1.102976 11.754462 3.285367 4.419963 5.775040 5.173775 5.459999 6.827001 7.055085 4.459578 4.797873 7.948196 7.750313 2.600711 3.138269 9.310244 9.479404 3.097264 2.537436 10.480693 10.327494 1.811924 0.000000 12.886925 13.245307 6.725557 5.318442 7.858375 4.285414 9.240370 2.845254 10.409076 2.198352 11.752059 1.106597 13.522466 14.749125 15.381267 6.845294 7.080734 5.201517 5.496050 7.778407 7.979016 4.817298 4.473381 9.324689 9.506407 2.618170 3.167206 10.511007 10.355205 3.108370 2.547610 12.021473 11.867121 0.000000 12.915908 12.960718 6.723692 5.318223 7.863243 4.283277 9.240801 2.842272 10.420081 2.197926 11.756666 1.106509 13.396761 14.675470 15.180499 7.067988 6.847912 5.499182 5.201021 7.988651 7.787142 4.473382 4.812244 9.487646 9.332482 3.162893 2.615153 10.375964 10.524886 2.548786 3.108287 11.883112 11.998565 1.785524 0.000000 13.732484 13.964032 7.362216 6.099884 8.671270 4.781584 9.942013 3.540476 11.240707 2.204902 12.491209 1.105665 14.342403 15.658247 16.293538 7.457933 7.472944 6.266396 6.267260 8.786147 8.793842 4.940952 4.936895 10.004897 10.030865 3.820069 3.818907 11.348959 11.333187 2.529161 2.531491 12.627756 12.590361 1.787292 1.787344 0.000000 2.757238 3.056082 9.095278 10.287553 7.716608 11.650121 6.564274 12.865091 5.163309 14.215634 4.128087 15.438389 2.130649 1.108613 2.188461 9.316688 9.215814 10.346562 10.272233 7.804061 7.687910 11.751174 11.818294 6.876809 6.718606 12.911938 12.856321 5.101805 5.302867 14.298755 14.348226 4.282778 4.560187 15.519621 15.469957 16.380210 0.000000 2.491340 3.262278 8.456790 9.487140 6.974749 10.933656 6.069007 12.029920 4.540405 13.450963 3.956508 14.579822 2.144301 1.104703 2.205028 8.712597 8.762870 9.389238 9.455252 6.852660 6.917940 11.179574 11.124867 6.435891 6.474482 11.951944 12.009484 4.428428 4.369392 13.651864 13.600819 4.471722 4.460940 14.558839 14.602891 15.568270 1.766135 0.000000 4.014310 3.060022 8.949382 9.796099 7.463532 11.274807 6.815462 12.233306 5.369555 13.693885 5.137688 14.714247 2.857456 2.194542 1.104015 9.490777 9.111280 9.818223 9.473965 7.510681 7.023723 11.414951 11.702403 7.523476 7.002877 12.248192 11.981265 4.720602 5.466917 13.810626 14.042214 5.284112 6.015315 14.771073 14.545493 15.733640 3.110562 2.553487 0.000000 4.128962 2.733255 9.462371 10.482875 8.073704 11.876848 7.171249 12.963928 5.825984 14.351153 5.194124 15.473242 2.778414 2.189192 1.102985 9.959573 9.447122 10.655573 10.197060 8.311753 7.692358 11.874978 12.272161 7.821445 7.129831 13.101787 12.737031 5.271101 6.174822 14.350629 14.674627 5.033473 6.022245 15.632185 15.322631 16.443338 2.569175 3.117306 1.779559 0.000000 4.565569 3.991296 10.313706 11.278370 8.834063 12.739392 7.989995 13.776333 6.502470 15.217810 5.914729 16.294608 3.500311 2.185320 1.104265 10.737486 10.467480 11.285048 11.049107 8.857436 8.528769 12.874254 13.078016 8.541450 8.167667 13.779690 13.593493 6.062270 6.557273 15.331775 15.496512 6.052447 6.600639 16.341521 16.180307 17.300134 2.505023 2.566757 1.789749 1.793640 0.000000 2.2641822 0.0963637 0.0945469 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= 189 189 189 189 189 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 7717 LenP2D= 24177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.25D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 187 187 187 187 187 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.088578523330 -660.253490290214 -0.164911766884 -660.417565860341 -0.164075570127 -659.296049473778 1.121516386562 -660.415784739086 -1.119735265308 -660.545659649261 -0.129874910175 -660.546904115165 -0.001244465904 -660.547185930818 -0.000281815653 -660.547210178238 -0.000024247420 -660.547311137524 -0.000100959286 -660.547310942283 0.000000195241 -660.547311281732 -0.000000339448 -660.547311330438 -0.000000048706 -660.547311340864 -0.000000010426 -660.547311341413 -0.000000000549 -660.547311341451 -0.000000000038 -660.547311341450 0.000000000002 -660.547311341 17 6.576433048238e+02 -3.424823757432e+03 1.163009424706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36477192e-01 1.94620571e-01 5.68856251e-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 8 8 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 1 -0.009082308 0.006080617 0.019269377 0.015631986 -0.022911396 -0.065381683 -0.001006343 0.005647592 -0.002800863 0.000831668 -0.005777106 0.002578827 0.000436707 -0.005244262 0.001908752 -0.000743347 0.005701591 -0.002747364 -0.000908909 0.003027226 -0.002198030 0.002052162 -0.005254052 0.002312221 0.000165459 -0.001354755 -0.002859107 0.001019878 0.000461977 -0.000424933 0.000260648 0.000037850 0.004453391 0.006051328 -0.001357626 0.000164694 -0.017878607 0.017688556 0.055120602 -0.009949337 0.002052298 0.006588807 -0.005335299 0.005253774 -0.009589776 0.000146142 0.000839152 0.001934803 -0.000237135 -0.000713121 -0.001768990 0.000169296 0.000832612 0.001877704 -0.000163421 -0.000876914 -0.001759652 0.000122363 0.000672881 0.001914042 -0.000160800 -0.001007325 -0.001326453 -0.000168502 -0.000824112 -0.001824768 0.000186674 0.000822677 0.001936404 0.000311473 0.000675610 0.001666416 0.000244457 -0.000408677 -0.001301449 0.000190235 0.001009925 0.002005533 -0.000175169 -0.000858374 -0.002044344 0.000617674 -0.002799563 0.001887754 0.000196734 -0.001885896 0.003021648 -0.000984355 -0.000530310 -0.000999669 -0.000753716 0.000434287 0.001233596 0.003242114 -0.001483183 -0.000952320 0.006692982 -0.002686246 -0.002010164 -0.000711882 0.005750283 0.003731852 -0.001465577 0.000961333 -0.006638763 0.006791585 -0.002259968 0.000547493 0.002103208 0.001112524 -0.002322262 0.002742280 -0.004252479 -0.005503660 0.003939936 0.002958273 0.001148074 0.000117404 -0.002029833 -0.001946480 -0.004539687 0.002494160 0.001098737 0.065381683 0.009104603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.557158285220 -660.557170311767 -0.000012026547 -660.557170338233 -0.000000026466 -660.557170343338 -0.000000005105 -660.557170347672 -0.000000004334 -660.557170348722 -0.000000001051 -660.557170348728 -0.000000000006 -660.557170349 7 6.570248099481e+02 -3.393024990843e+03 1.147485843757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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22.665509 22.678679 22.688712 22.693969 41.515954 41.542036 29.115849 29.117163 15.957743 15.958825 15.956573 15.957330 15.958111 15.958119 15.957743 15.958117 15.958938 15.958154 15.958186 15.958228 15.957729 2.486312 2.815009 1.354869 1.377720 1.408299 1.391884 1.439359 1.487052 1.495845 1.486914 1.479970 1.272597 1.251494 1.217661 1.723140 1.211765 0.947084 1.123179 1.078001 1.370943 1.328157 1.260632 1.098945 1.153767 1.274543 1.180719 1.154042 1.279957 1.286061 1.288891 1.189614 1.253639 1.330551 1.212698 1.227889 1.421235 1.588917 1.270818 1.111164 1.172041 1.041567 1.008606 1.753195 2.110917 2.407935 2.254092 2.046479 1.032075 1.032001 1.120270 0.937658 1.096777 1.089585 1.082620 1.117891 1.118913 1.077508 1.292290 1.447589 0.963470 0.883432 1.430309 1.490039 1.154428 1.003067 1.128991 1.207522 1.273124 0.858039 1.139727 1.117895 0.980078 1.304321 1.113955 1.141885 1.127442 1.526330 1.537656 1.743944 1.236772 1.290012 1.452105 1.577989 1.600846 1.504480 1.418916 1.563224 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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 O O 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 H -0.249769 -0.214157 -0.393016 -0.392304 -0.392296 -0.381763 -0.393856 -0.360081 -0.380042 -0.359876 -0.338503 -0.710012 0.265704 -0.487017 -0.685483 0.197955 0.199825 0.197365 0.198700 0.199533 0.204479 0.195186 0.194427 0.197377 0.203545 0.191736 0.192314 0.239104 0.209958 0.196780 0.196406 0.226777 0.222646 0.213013 0.213313 0.218004 0.230329 0.246049 0.221494 0.242368 0.223786 0.00000 -9.89458 -9.89412 -9.88848 -9.88673 -9.88594 -9.88531 -9.88444 -9.88351 -9.88285 -9.87703 -0.99913 -0.92293 -0.73454 -0.72150 -0.71009 -0.69275 -0.66336 -0.62959 -0.59727 -0.57033 -0.54376 -0.51986 -0.51051 -0.50682 -0.48677 -0.44897 -0.42878 -0.42250 -0.41821 -0.40559 -0.39212 -0.38651 -0.37613 -0.37332 -0.36249 -0.35359 -0.34912 -0.34293 -0.33168 -0.32578 -0.32179 -0.31698 -0.30800 -0.30114 -0.29847 -0.29499 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79819 -18.75513 -10.02214 -9.94852 -9.91192 -9.89458 -9.89412 -9.88848 -9.88673 -9.88594 -9.88531 -9.88444 -9.88351 -9.88285 -9.87703 -0.99913 -0.92293 -0.73454 -0.72150 -0.71009 -0.69275 -0.66336 -0.62959 -0.59727 -0.57033 -0.54376 -0.51986 -0.51051 -0.50682 -0.48677 -0.44897 -0.42878 -0.42250 -0.41821 -0.40559 -0.39212 -0.38651 -0.37613 -0.37332 -0.36249 -0.35359 -0.34912 -0.34293 -0.33168 -0.32578 -0.32179 -0.31698 -0.30800 -0.30114 -0.29847 -0.29499 -0.28634 -0.28337 -0.28020 -0.27530 -0.27296 -0.26942 -0.26041 -0.24453 -0.22257 -0.03971 0.05222 0.08276 0.08808 0.08838 0.09221 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85927 0.95173 0.89821 1.06254 1.20218 1.14676 0.26881 0.42288 0.31587 1.13253 0.85916 0.97577 0.85643 1.22028 1.06153 1.09519 0.40572 0.37056 0.27267 1.17431 0.81421 0.72356 0.61912 0.85945 0.88060 0.91149 0.05118 0.14778 0.20153 1.17431 0.81421 0.72360 0.61877 0.85972 0.87991 0.91152 0.05105 0.14701 0.20173 1.17431 0.81421 0.72368 0.62037 0.85813 0.87916 0.91422 0.05018 0.14285 0.20660 1.17431 0.81422 0.72388 0.61779 0.85993 0.88042 0.91073 0.04985 0.14675 0.19478 1.17430 0.81423 0.72249 0.62563 0.85435 0.88356 0.91517 0.05031 0.14597 0.18970 1.17432 0.81423 0.72488 0.61179 0.85920 0.87951 0.91047 0.04104 0.14407 0.19371 1.17428 0.81422 0.72602 0.61224 0.85341 0.88248 0.93179 0.04251 0.13383 0.20647 1.17431 0.81428 0.72449 0.60695 0.85391 0.88200 0.91271 0.05435 0.14288 0.19071 1.17444 0.81412 0.74723 0.63198 0.72555 0.86948 0.97863 0.03841 0.13305 0.21147 1.17427 0.81436 0.72497 0.68416 0.88915 0.89666 0.91268 0.17846 0.19437 0.22742 1.17470 0.81399 0.81091 0.24159 0.85427 0.76298 0.80296 0.07040 0.13865 0.05155 1.17424 0.81423 0.72618 0.64159 0.86788 0.90669 0.91042 0.13774 0.17106 0.13514 1.17424 0.81442 0.72501 0.68168 0.91238 0.91960 0.87645 0.20804 0.21448 0.13657 0.51384 0.29375 0.51370 0.29116 0.51371 0.29460 0.51373 0.29235 0.51366 0.29208 0.51363 0.28608 0.51359 0.29624 0.51366 0.29729 0.51361 0.29571 0.51311 0.28670 0.51348 0.29915 0.51352 0.29810 0.51195 0.25534 0.51215 0.28053 0.51415 0.29086 0.51419 0.29119 0.51017 0.26000 0.51589 0.26204 0.51093 0.27948 0.51094 0.27915 0.51142 0.27347 0.50630 0.25371 0.50809 0.25055 0.50987 0.26829 0.50822 0.25389 0.51083 0.27431 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 O O 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 H -0.260671 -0.249861 -0.383229 -0.381833 -0.383717 -0.372670 -0.375708 -0.353227 -0.377241 -0.356586 -0.324368 -0.696486 0.277998 -0.485171 -0.662876 0.192417 0.195141 0.191697 0.193925 0.194259 0.200290 0.190165 0.189043 0.190678 0.200191 0.187373 0.188376 0.232715 0.207319 0.194997 0.194613 0.229824 0.222071 0.209585 0.209907 0.215116 0.239990 0.241357 0.221839 0.237888 0.214868 0.00000 1.78875026e-01 1.33709741e-01 6.13618644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4547 0.3399 1.5597 1.6597 -92.2092 -94.2844 -98.8047 -4.1617 -5.3319 -1.6924 2.8903 0.8150 -3.7053 -4.1617 -5.3319 -1.6924 -158.3252 -3.9759 2.5827 -31.7103 19.4015 24.2088 2.2903 -0.2019 1.3058 10.0955 -13751.2059 -428.3738 -431.5073 -166.2533 14.8872 41.8517 80.8733 62.4431 66.0129 -2441.6003 -2545.5081 -136.3797 10.7455 22.5903 9.6258 0 -660.5571703 8.335E-9 1.186E-5 2.1488339,0.6059424,-2.7547764,-3.0940972,-3.9641231,-1.2582252 C01 [X(C13H26O2)] 0.178875 0.1337097 0.6136186 @ -0.000012012 0.000013667 -0.000011907 0.000000561 0.000017766 0.000025043 0.000001765 -0.000000283 0.000002933 -0.000001108 -0.000004156 -0.000002519 -0.000005169 -0.000003189 0.000000674 0.000000003 -0.000002039 0.000002364 0.000003006 0.000000165 0.000005474 0.000000624 -0.000005905 -0.000003678 -0.000006648 -0.000008754 0.000003855 0.000000262 -0.000003237 0.000000442 0.000006460 0.000017195 0.000013245 -0.000003045 -0.000007394 -0.000005417 0.000004753 -0.000051702 0.000000597 0.000015930 0.000059086 -0.000062212 -0.000010367 -0.000019899 0.000026551 0.000001565 0.000010404 0.000008219 -0.000002874 -0.000002671 0.000009036 -0.000000015 0.000004004 -0.000006825 0.000000727 -0.000006917 -0.000004707 0.000000063 0.000006650 -0.000005434 0.000001481 -0.000001495 -0.000003357 -0.000001914 -0.000005079 0.000007257 0.000001200 0.000006872 0.000006198 0.000001039 0.000012728 0.000008551 -0.000002818 0.000000872 0.000009610 0.000000012 0.000000998 -0.000008302 -0.000000020 -0.000010404 -0.000006173 -0.000000063 0.000002375 -0.000000792 -0.000000439 0.000013048 -0.000005815 -0.000000659 -0.000007996 0.000006204 0.000000177 0.000002325 0.000004453 0.000000963 -0.000002054 0.000007962 0.000003103 0.000018704 0.000008504 0.000000240 -0.000002092 -0.000009165 0.000001168 -0.000012730 -0.000008710 0.000001172 -0.000007147 -0.000001910 -0.000001149 -0.000002186 0.000019142 -0.000006061 -0.000007317 0.000004357 0.000002765 -0.000006693 -0.000015195 0.000005658 -0.000005005 -0.000006359 -0.000000335 -0.000000513 -0.000012192 188.13789999999995 AuxInfo=1/0/N:12,15,10,14,8,6,4,3,5,7,9,11,13,2,1/CRV:13.3,14.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000229385 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:12,15,10,14,8,6,4,3,5,7,9,11,13,2,1/CRV:13.3,14.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32624.inp" -scrdir="/scratch/" chk=000229385-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 000229385 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 16 16 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 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 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 1.0078250 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 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 (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| 0.000193 0.000051 0.086181 0.026955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.421226e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.9571611659 202 464 202 60 60 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 41 41 41 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 0 188.13789999999995 AuxInfo=1/0/N:12,15,10,14,8,6,4,3,5,7,9,11,13,2,1/CRV:13.3,14.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335318 0.000000 6.416445 6.853842 0.000000 7.652567 7.989188 1.545251 0.000000 5.072344 5.552263 1.545047 2.580932 0.000000 8.982207 9.314503 2.582454 1.545336 3.964483 0.000000 3.873794 4.537136 2.580717 3.963603 1.545436 5.163158 0.000000 10.234809 10.500723 3.965858 2.582893 5.163794 1.545291 6.510129 0.000000 2.499470 3.356533 3.959314 5.155032 2.574154 6.503785 1.546709 7.737815 0.000000 11.555923 11.828292 5.165374 3.966415 6.511029 2.582922 7.746071 1.545823 9.070330 0.000000 1.495499 2.771945 5.130453 6.477631 3.934007 7.712851 2.549773 9.044464 1.534200 10.295733 0.000000 12.811129 13.035421 6.507166 5.159735 7.740600 3.961557 9.071768 2.576853 10.314541 1.544024 11.612804 0.000000 1.399845 1.252715 7.106970 8.267785 5.723552 9.635247 4.642337 10.832947 3.249048 12.187098 2.463744 13.399264 0.000000 2.397838 2.479807 8.472374 9.568409 7.030774 10.982758 6.025577 12.127155 4.548595 13.521124 3.792351 14.688148 1.521632 0.000000 3.751317 2.917012 9.299059 10.278473 7.839367 11.723171 6.993038 12.777676 5.538452 14.204300 4.995525 15.298826 2.549461 1.539997 0.000000 6.576943 7.324370 1.110325 2.179885 2.179922 2.803772 2.813480 4.249832 4.245117 5.275010 5.249888 6.681180 7.443431 8.784471 9.754719 0.000000 6.616674 6.780781 1.110278 2.179954 2.180674 2.818359 2.805889 4.257025 4.254423 5.291464 5.248256 6.692599 7.194698 8.639677 9.412935 1.776167 0.000000 7.709784 8.262102 2.180267 1.110419 2.802278 2.179579 4.249447 2.812927 5.260475 4.253084 6.652862 5.277176 8.399347 9.597269 10.338466 2.541581 3.095713 0.000000 7.758523 7.800350 2.180014 1.110155 2.816607 2.180246 4.253498 2.809753 5.282741 4.255032 6.663148 5.276796 8.196376 9.483212 10.036794 3.095410 2.529437 1.775758 0.000000 5.165607 5.951569 2.179448 2.813338 1.110170 4.249207 2.180304 5.282597 2.790258 6.686167 4.220745 7.818038 5.923507 7.081876 7.933172 2.530678 3.095681 2.577119 3.150719 0.000000 5.221526 5.272595 2.180752 2.807142 1.109693 4.255901 2.178915 5.282144 2.809030 6.694982 4.226663 7.821604 5.611938 6.904226 7.509890 3.095920 2.540563 3.116049 2.586274 1.776135 0.000000 9.131314 9.269385 2.809406 2.180441 4.256601 1.110424 5.281465 2.179935 6.692371 2.813683 7.795146 4.252026 9.707484 11.120213 11.823736 3.119641 2.588727 3.095621 2.538221 4.787684 4.459459 0.000000 9.092309 9.663131 2.812841 2.179938 4.248617 1.110369 5.281385 2.179852 6.676888 2.808490 7.789494 4.248535 9.881373 11.219111 12.081716 2.576587 3.148906 2.533010 3.095621 4.431556 4.786424 1.775892 0.000000 4.143911 5.222262 2.798288 4.246293 2.179499 5.267684 1.110300 6.680723 2.185287 7.810585 2.785331 9.190775 5.149640 6.467815 7.598288 2.573191 3.109640 4.447883 4.782907 2.543149 3.094056 5.437683 5.149772 0.000000 4.189169 4.406064 2.818516 4.253880 2.178461 5.293027 1.109901 6.695476 2.184916 7.838161 2.777049 9.210342 4.760012 6.243081 7.123066 3.155837 2.587179 4.785976 4.437196 3.094312 2.522899 5.175889 5.481825 1.778290 0.000000 10.277907 10.708457 4.254826 2.810513 5.277667 2.181196 6.688936 1.110500 7.808480 2.179571 9.171617 2.802726 10.932879 12.148906 12.823871 4.449754 4.791978 2.583422 3.128663 5.160462 5.450360 3.096455 2.538622 6.813152 7.046349 0.000000 10.317773 10.360246 4.255792 2.815759 5.289339 2.181092 6.693156 1.110300 7.827068 2.179680 9.180958 2.802888 10.781808 12.063946 12.587993 4.786409 4.445925 3.143029 2.585880 5.475323 5.172074 2.534384 3.096228 7.036405 6.814424 1.775744 0.000000 2.768825 2.859593 4.259151 5.282554 2.809613 6.698190 2.184430 7.829286 1.106347 9.216636 2.164962 10.388113 3.029537 4.329816 5.043236 4.789688 4.465074 5.440549 5.175335 3.114795 2.589105 6.838794 7.042852 3.100264 2.540658 7.935392 7.761015 0.000000 2.692278 4.004037 4.250592 5.284286 2.817849 6.684283 2.184624 7.824575 1.107535 9.199839 2.166204 10.378689 3.608060 4.645296 5.695354 4.429000 4.790421 5.154283 5.484721 2.577240 3.159343 7.044349 6.791562 2.534006 3.100348 7.737475 7.966133 1.784828 0.000000 11.672002 11.793429 5.281388 4.253421 6.692470 2.809159 7.824762 2.178360 9.206237 1.109379 10.357081 2.181717 12.244609 13.633410 14.288305 5.447409 5.171919 4.786598 4.449496 7.040064 6.826547 2.583207 3.128033 7.924897 7.759055 3.093565 2.533609 9.319643 9.464278 0.000000 11.636273 12.099752 5.280093 4.249524 6.682765 2.808786 7.820619 2.178295 9.189935 1.109328 10.348265 2.182007 12.377235 13.708093 14.495923 5.153767 5.471523 4.439127 4.784792 6.797778 7.039139 3.135735 2.577197 7.726937 7.962831 2.533506 3.093506 9.464763 9.272278 1.774496 0.000000 2.125401 2.452227 5.320105 6.715169 4.270441 7.867104 2.843391 9.238256 2.189422 10.432178 1.105459 11.782699 2.583263 4.035970 5.074381 5.519769 5.204801 7.058768 6.824928 4.797145 4.440715 7.793383 8.002602 3.194856 2.617783 9.491628 9.319965 2.502160 3.093641 10.376427 10.530226 0.000000 2.058036 3.762823 5.289096 6.700066 4.264457 7.831001 2.820215 9.215552 2.195973 10.393054 1.102976 11.754461 3.285367 4.419963 5.775041 5.173775 5.459999 6.827001 7.055085 4.459577 4.797872 7.948196 7.750313 2.600711 3.138269 9.310244 9.479404 3.097265 2.537436 10.480693 10.327494 1.811925 0.000000 12.886925 13.245307 6.725556 5.318442 7.858375 4.285414 9.240370 2.845254 10.409077 2.198352 11.752059 1.106596 13.522465 14.749124 15.381266 6.845294 7.080734 5.201516 5.496049 7.778407 7.979016 4.817298 4.473380 9.324689 9.506408 2.618170 3.167206 10.511006 10.355205 3.108369 2.547610 12.021473 11.867120 0.000000 12.915908 12.960718 6.723692 5.318223 7.863243 4.283277 9.240802 2.842271 10.420081 2.197926 11.756665 1.106509 13.396761 14.675470 15.180499 7.067988 6.847912 5.499181 5.201020 7.988652 7.787142 4.473382 4.812243 9.487646 9.332482 3.162892 2.615153 10.375964 10.524886 2.548786 3.108287 11.883112 11.998564 1.785524 0.000000 13.732484 13.964032 7.362216 6.099884 8.671270 4.781585 9.942013 3.540476 11.240707 2.204902 12.491208 1.105666 14.342403 15.658247 16.293538 7.457933 7.472944 6.266395 6.267260 8.786148 8.793842 4.940952 4.936895 10.004897 10.030865 3.820068 3.818907 11.348958 11.333187 2.529161 2.531491 12.627756 12.590361 1.787292 1.787344 0.000000 2.757238 3.056082 9.095277 10.287553 7.716607 11.650121 6.564274 12.865090 5.163309 14.215633 4.128087 15.438389 2.130649 1.108612 2.188461 9.316687 9.215813 10.346562 10.272233 7.804060 7.687910 11.751174 11.818294 6.876809 6.718605 12.911938 12.856321 5.101805 5.302866 14.298755 14.348226 4.282778 4.560187 15.519620 15.469956 16.380210 0.000000 2.491341 3.262278 8.456791 9.487140 6.974750 10.933657 6.069008 12.029921 4.540405 13.450963 3.956509 14.579823 2.144302 1.104704 2.205028 8.712597 8.762871 9.389239 9.455253 6.852660 6.917941 11.179575 11.124868 6.435891 6.474483 11.951944 12.009484 4.428428 4.369393 13.651865 13.600820 4.471723 4.460941 14.558839 14.602891 15.568270 1.766135 0.000000 4.014310 3.060021 8.949382 9.796099 7.463532 11.274806 6.815462 12.233306 5.369554 13.693885 5.137689 14.714247 2.857456 2.194542 1.104015 9.490776 9.111280 9.818223 9.473965 7.510681 7.023723 11.414951 11.702403 7.523475 7.002876 12.248192 11.981265 4.720602 5.466917 13.810627 14.042214 5.284112 6.015315 14.771072 14.545493 15.733640 3.110561 2.553487 0.000000 4.128963 2.733254 9.462371 10.482875 8.073704 11.876848 7.171248 12.963927 5.825983 14.351152 5.194124 15.473241 2.778414 2.189192 1.102985 9.959573 9.447121 10.655573 10.197060 8.311753 7.692357 11.874978 12.272161 7.821444 7.129830 13.101787 12.737031 5.271101 6.174822 14.350629 14.674627 5.033472 6.022245 15.632184 15.322630 16.443338 2.569175 3.117306 1.779559 0.000000 4.565569 3.991296 10.313706 11.278369 8.834062 12.739392 7.989994 13.776332 6.502469 15.217810 5.914728 16.294608 3.500311 2.185320 1.104265 10.737485 10.467479 11.285048 11.049107 8.857436 8.528769 12.874254 13.078016 8.541449 8.167667 13.779690 13.593493 6.062270 6.557273 15.331775 15.496512 6.052447 6.600639 16.341521 16.180307 17.300133 2.505022 2.566757 1.789749 1.793640 0.000000 C13H26O2 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 0 188.13789999999995 AuxInfo=1/0/N:12,15,10,14,8,6,4,3,5,7,9,11,13,2,1/CRV:13.3,14.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2641818 0.0963637 0.0945469 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= 10153 NPrTT= 49848 LenC2= 7717 LenP2D= 24177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.25D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 187 187 187 187 187 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.108970653384 -660.262415507432 -0.153444854048 -660.356554950442 -0.094139443010 -659.598017676532 0.758537273910 -660.488195355239 -0.890177678707 -660.539161377138 -0.050966021899 -660.556603137486 -0.017441760348 -660.557108958360 -0.000505820874 -660.557153418636 -0.000044460276 -660.557165672341 -0.000012253706 -660.557165633609 0.000000038732 -660.557165806538 -0.000000172928 -660.557165816733 -0.000000010195 -660.557165831133 -0.000000014400 -660.557165832750 -0.000000001617 -660.557165832790 -0.000000000040 -660.557165832787 0.000000000003 -660.557165833 17 6.570249295066e+02 -3.393025233919e+03 1.147485977413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 402653184 MDV= 192312617 LenX= 192312617 LenY= 192271372 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= 20503 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391341. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.29D+02 3.08D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.95D+01 1.14D+00. 123 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 5.60D-02 2.17D-02. 121 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 1.45D-05 4.06D-04. 47 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 5.31D-10 2.37D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 2.48D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 540 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.818 5.504 130.047 -2.136 1.813 123.602 226.442 7.683 217.840 -5.521 19.126 228.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1712.100S Fri Jan 5 14:49:11 2018 -18.79819 -18.75512 -10.02213 -9.94852 -9.91191 -9.89458 -9.89412 -9.88848 -9.88672 -9.88594 -9.88530 -9.88444 -9.88351 -9.88285 -9.87703 -0.99913 -0.92292 -0.73454 -0.72150 -0.71009 -0.69275 -0.66336 -0.62959 -0.59727 -0.57033 -0.54376 -0.51986 -0.51050 -0.50682 -0.48677 -0.44897 -0.42878 -0.42249 -0.41821 -0.40559 -0.39212 -0.38651 -0.37613 -0.37332 -0.36249 -0.35359 -0.34912 -0.34293 -0.33168 -0.32578 -0.32179 -0.31698 -0.30800 -0.30114 -0.29847 -0.29499 -0.28633 -0.28337 -0.28020 -0.27530 -0.27296 -0.26942 -0.26041 -0.24453 -0.22256 -0.03969 0.05222 0.08276 0.08808 0.08838 0.09221 0.10098 0.10771 0.11110 0.11660 0.13120 0.13295 0.13520 0.14570 0.15187 0.15610 0.15972 0.16299 0.16826 0.16853 0.17237 0.17568 0.17842 0.18077 0.18496 0.18809 0.19116 0.19468 0.19581 0.19841 0.19985 0.20587 0.21476 0.22030 0.22735 0.23207 0.23436 0.24398 0.24578 0.25621 0.26205 0.26752 0.27507 0.28114 0.28298 0.29311 0.30000 0.30462 0.30746 0.31031 0.31510 0.32321 0.32783 0.34251 0.34576 0.35665 0.36979 0.37839 0.38154 0.38389 0.39617 0.40840 0.42577 0.43210 0.43851 0.44762 0.45716 0.46311 0.48182 0.49184 0.50306 0.50705 0.51568 0.52694 0.54242 0.55183 0.55504 0.59042 0.62081 0.66624 0.69225 0.72303 0.75248 0.80605 0.82773 0.84712 0.85472 0.87467 0.87674 0.89687 0.91466 0.93695 0.94899 0.95855 0.97280 0.98023 0.98657 1.00207 1.01808 1.02277 1.02616 1.03273 1.07272 1.08291 1.08453 1.08620 1.10053 1.10419 1.12581 1.12923 1.13762 1.16000 1.17318 1.17522 1.17683 1.18568 1.19965 1.20512 1.23314 1.29058 1.32832 1.34669 1.37780 1.45384 1.54770 1.67238 1.73097 22.38600 22.47706 22.52708 22.56444 22.57003 22.59366 22.62196 22.64508 22.64738 22.66551 22.67868 22.68872 22.69397 41.51596 41.54204 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 O O 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 H -0.260687 -0.249907 -0.383249 -0.381795 -0.383676 -0.372661 -0.375734 -0.353193 -0.377297 -0.356586 -0.324406 -0.696437 0.278125 -0.485191 -0.662863 0.192416 0.195147 0.191688 0.193910 0.194254 0.200278 0.190162 0.189033 0.190682 0.200206 0.187359 0.188361 0.232736 0.207343 0.194991 0.194611 0.229845 0.222064 0.209568 0.209892 0.215101 0.239988 0.241344 0.221835 0.237878 0.214866 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 O O C C C C C C C C C C C C C -0.260687 -0.249907 0.004314 0.003804 0.010856 0.006534 0.015154 0.022528 0.062781 0.033016 0.127503 -0.061876 0.278125 -0.003858 0.011715 0.00000 -1.71519179e-01 -3.56945310e-01 -5.19216677e-01 1.95817520e+02 5.50424102e+00 1.30047073e+02 -2.13575030e+00 1.81344442e+00 1.23602442e+02 -7.0245 -4.9358 -0.0012 -0.0007 0.0009 3.8106 10.6993 26.2050 29.4346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.6162 25.4991 29.3593 36.5179 46.6803 62.9431 77.6254 78.2344 116.5420 117.9834 122.2605 150.1387 150.8975 173.5240 185.4579 208.2748 220.5597 227.9309 299.9467 319.7901 332.6076 405.8689 441.0637 487.1893 503.2777 573.9154 630.6227 721.5494 726.0451 738.7255 759.2117 783.8341 792.5297 807.2723 850.8170 888.3454 908.3803 917.0891 974.1043 986.2661 1000.5972 1014.7656 1025.5068 1029.9867 1053.8162 1065.9569 1077.6332 1080.3283 1080.7846 1083.9073 1086.3914 1123.0701 1134.6038 1168.6502 1187.5626 1210.4857 1217.3711 1244.0779 1246.7471 1248.6717 1274.9908 1279.0090 1281.2478 1289.5817 1292.2964 1298.3568 1301.0672 1312.5967 1334.4371 1339.9963 1354.1834 1356.8666 1359.8049 1373.0097 1388.8386 1397.4054 1445.4012 1453.1906 1460.8771 1461.2125 1465.2233 1466.7362 1470.8195 1471.3599 1476.1331 1476.6716 1481.9179 1483.0386 1486.9124 1489.3018 1643.7335 2949.2060 2949.6078 2952.2038 2953.7843 2958.0875 2964.1023 2968.0167 2971.5838 2982.5746 2987.6217 2990.2180 2992.4110 2994.9638 2997.9869 3004.2688 3017.0305 3017.3466 3030.0173 3040.3656 3054.0121 3055.4276 3067.7750 3070.4138 3093.5923 3097.9840 3104.3569 2.2305 4.0844 3.3537 1.8238 4.3634 3.1628 1.6684 2.9822 1.8266 2.6667 2.7367 2.0324 1.9755 3.8027 1.3458 3.0647 2.7986 1.1314 3.5950 3.4988 3.9357 3.2243 3.4121 2.9997 3.0953 3.4967 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