Gaussian 09 GINC-KIMIK2072 CBGUSER 000179786 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:17,18,8,9,19,15,16,11,7,14,10,6,13,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;;s6s7;s3s5;s2s12;s2s10;s6;s13s15;s10;s10;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12892.inp" -scrdir="/scratch/" chk=000179786.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 000179786 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 4 5 13 14 12 19 7 8 9 6 12 11 15 11 20 21 22 23 24 25 26 14 17 18 27 28 13 16 29 30 16 31 32 33 34 35 36 37 38 39 40 41 1.494 1.3573 1.3642 1.4658 1.3828 1.4541 1.5021 1.527 1.5268 1.4176 1.4132 1.4557 1.4015 1.3398 1.0868 1.0974 1.098 1.0943 1.0936 1.0984 1.098 1.5403 1.5303 1.5308 1.1235 1.0903 1.4161 1.4083 1.102 1.1006 1.3921 1.091 1.0837 1.0953 1.0945 1.0987 1.0969 1.0957 1.0953 1.0961 1.0947 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 12 1 1 1 7 7 8 1 1 6 5 5 11 4 4 11 4 4 4 21 21 22 4 4 4 24 24 25 14 14 14 17 17 18 6 6 7 3 3 5 2 2 12 2 2 2 10 10 29 6 6 16 13 13 15 10 10 10 33 33 34 10 10 10 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 14 19 7 8 9 8 9 9 6 12 12 11 15 15 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 17 18 27 18 27 27 7 28 28 5 13 13 12 16 16 10 29 30 29 30 30 16 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 120.4061 118.0663 113.9018 113.669 101.628 103.6166 112.2975 111.6348 113.3332 123.0468 116.2202 120.6953 118.0071 118.995 122.9961 122.7792 114.6683 122.5465 111.1192 110.8521 111.6911 106.9614 108.0793 107.9477 111.9673 110.8299 111.0726 108.2257 107.9857 106.5449 110.8194 109.6684 107.2571 111.4715 108.3436 109.1652 120.7164 117.2365 122.0451 123.4442 117.6777 118.6368 113.8218 125.4194 120.758 102.3712 108.2915 108.9559 112.7561 113.3069 110.6766 121.378 119.29 119.3317 119.5087 120.7767 119.7131 111.2932 112.2719 110.4856 107.5014 107.3915 107.6855 110.7897 111.7818 112.0216 107.0833 107.0362 107.8729 109.8046 101.7722 110.1196 111.4922 111.706 111.512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 14 14 13 13 13 19 19 12 12 12 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 12 12 1 1 6 6 5 5 15 15 5 5 11 11 4 4 20 20 17 17 17 18 18 18 27 27 27 14 14 14 18 18 18 27 27 27 14 14 14 17 17 17 27 27 27 3 3 5 5 2 2 12 12 6 6 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 4 4 4 5 5 13 13 14 14 14 12 12 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 12 12 12 12 11 11 11 11 15 15 15 15 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 16 16 16 16 16 16 16 16 7 8 9 6 12 12 16 10 29 30 5 13 39 40 41 11 20 11 20 11 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 15 11 15 3 13 3 13 7 28 7 28 16 31 16 31 6 28 6 28 2 29 30 2 29 30 2 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 16 2 16 15 32 15 32 13 32 13 32 13.9679 134.8412 -107.3891 -10.2759 171.9476 -176.3395 3.3183 179.6878 60.3748 -60.0722 64.562 -121.1669 -62.4397 179.3426 60.966 -9.7095 171.1621 -124.3927 56.4788 107.0585 -72.0699 -70.6379 48.1636 168.587 51.1902 169.9917 -69.5848 178.8424 -62.3561 58.0674 -167.8635 -46.9133 71.3235 69.4228 -169.6271 -51.3903 -58.5738 62.3764 -179.3868 1.0666 -178.4582 178.7469 -0.778 -8.5263 177.2544 173.6412 -0.5781 3.5447 -175.9654 -176.9508 3.5391 0.9664 -179.2505 -178.5333 1.2497 1.3481 -179.1658 -179.5915 -0.1054 80.9766 -162.8916 -36.1915 -155.5338 -39.402 87.298 -37.1028 79.029 -154.2709 -174.2471 65.1951 -55.0337 63.3066 -57.2512 -177.48 -56.8309 -177.3886 62.3825 -179.4476 61.2058 -60.0017 -56.342 -175.6886 63.1039 63.3103 -56.0364 -177.2438 6.9111 -172.7644 -178.5346 1.7899 178.7365 -0.8196 -1.6278 178.8162 0.2234 179.7843 -179.5595 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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= 12561 NPrTT= 63300 LenC2= 10978 LenP2D= 34894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00332 0.00358 0.00369 0.00386 0.00415 0.00867 0.00969 0.01624 0.01637 0.01750 0.01854 0.01921 0.01954 0.01970 0.02006 0.02071 0.02083 0.02135 0.02218 0.02255 0.02713 0.03563 0.04605 0.04816 0.04912 0.05352 0.05419 0.05510 0.05569 0.05589 0.05607 0.05642 0.05662 0.05698 0.05725 0.06563 0.08692 0.10039 0.10633 0.11003 0.13535 0.14399 0.14951 0.15746 0.15959 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16009 0.16019 0.16040 0.16159 0.16452 0.16515 0.16777 0.17956 0.21952 0.22431 0.22805 0.24051 0.24454 0.24864 0.24977 0.25349 0.26163 0.28476 0.28731 0.29446 0.29476 0.29694 0.30530 0.31190 0.31494 0.32286 0.33362 0.33585 0.33794 0.33874 0.33891 0.33912 0.33974 0.34055 0.34111 0.34200 0.34222 0.34247 0.34295 0.34353 0.34393 0.34470 0.34586 0.34701 0.34788 0.35184 0.35605 0.36220 0.36530 0.38564 0.39192 0.41439 0.43129 0.44583 0.45125 0.46331 0.49086 0.51000 0.52830 0.56095 RFO step: Lambda=-1.23696161D-07. 1 2 3 0.00122895 0.00000141 0.00000000 0.00000590 0.00000585 0.00000585 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.86707 2.65322 2.63915 2.78616 2.65364 2.79252 2.87913 2.90397 2.92356 2.69940 2.67513 2.76698 2.67075 2.57632 2.07144 2.08442 2.08557 2.08795 2.08893 2.08713 2.08578 2.90405 2.91943 2.92321 2.09420 2.07255 2.70331 2.68217 2.09796 2.10092 2.66250 2.07179 2.06506 2.08893 2.09348 2.08456 2.08770 2.09094 2.09276 2.08601 2.08033 2.09268 2.04967 2.05830 2.02186 1.92392 1.81026 1.87160 1.96032 1.93849 1.95299 2.11140 2.05171 2.11801 2.05654 2.06790 2.15794 2.11301 2.04291 2.12637 1.93036 1.92201 1.92192 1.89732 1.89764 1.89390 1.92453 1.92229 1.92903 1.90077 1.88767 1.89884 1.94193 1.91013 1.86926 1.94879 1.89215 1.89932 2.11029 2.06375 2.10897 2.14060 2.06650 2.07384 2.01457 2.17035 2.09826 1.87373 1.91069 1.91457 1.93471 1.92943 1.90056 2.11748 2.07752 2.08818 2.09060 2.10460 2.08790 1.93247 1.93309 1.92998 1.88221 1.89425 1.89039 1.92663 1.95193 1.93792 1.88170 1.87705 1.88594 1.93384 1.83369 1.92767 1.92743 1.92300 1.91650 0.68737 2.78939 -1.42496 -0.47243 2.73738 -3.12472 0.01723 3.13859 1.03717 -1.04733 1.14158 -2.07296 -1.07812 3.12334 1.05774 -0.49926 2.68702 -2.50851 0.67776 1.57261 -1.52430 -1.10488 0.99261 3.08048 0.97232 3.06981 -1.12550 -3.11667 -1.01918 1.06869 -3.11268 -1.01445 1.08426 1.06740 -3.11755 -1.01884 -1.13871 0.95952 3.05823 0.00740 -3.09262 3.07817 -0.02185 -0.12172 3.09311 3.08836 0.02001 0.19913 -2.92223 -2.98636 0.17547 0.00482 -3.14076 -3.09261 0.04499 0.07651 -3.08585 -3.11192 0.00891 1.07404 -3.12302 -1.01375 -3.04717 -0.96105 1.14822 -0.99096 1.09517 -3.07875 -3.09061 1.10540 -0.99038 1.05272 -1.03445 -3.13023 -1.03944 -3.12661 1.06079 3.12360 1.02859 -1.07955 -1.00165 -3.09666 1.07839 1.08629 -1.00872 -3.11686 0.06925 -3.07269 3.14074 -0.00120 3.12586 -0.00158 -0.01536 3.14039 0.01354 3.14111 -3.12405 0.00353 0.00005 0.00007 0.00003 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00001 0.00001 0.00005 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00009 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00008 -0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 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0.00015 0.00027 0.00017 0.00017 0.00026 0.00007 0.00008 0.00017 0.00005 0.00006 0.00015 0.00028 0.00020 0.00021 0.00042 0.00035 0.00035 0.00049 0.00042 0.00042 0.00038 0.00042 0.00041 0.00030 0.00034 0.00033 0.00026 0.00030 0.00030 -0.00038 -0.00023 -0.00065 -0.00050 0.00048 0.00023 0.00032 0.00007 -0.00002 0.00022 -0.00010 0.00014 0.00028 0.00020 0.00004 0.00008 -0.00003 -0.00001 -0.00017 0.00008 -0.00005 0.00003 0.00007 -0.00004 0.00002 0.00006 -0.00001 0.00001 -0.00003 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00013 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00006 0.00002 0.00000 -0.00010 -0.00006 0.00040 -0.00012 0.00013 -0.00015 0.00008 0.00010 -0.00005 -0.00007 0.00010 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00007 -0.00005 -0.00013 0.00008 0.00005 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00009 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00038 -0.00033 -0.00008 0.00001 -0.00007 0.00006 -0.00007 0.00002 -0.00011 -0.00003 0.00009 0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00010 0.00007 -0.00012 0.00003 0.00009 0.00005 0.00005 -0.00005 0.00008 -0.00001 -0.00006 -0.00001 0.00013 0.00005 -0.00003 -0.00001 -0.00008 -0.00006 0.00043 0.00053 0.00047 0.00008 -0.00034 -0.00071 -0.00093 0.00006 0.00012 0.00007 -0.00255 -0.00288 0.00038 0.00029 0.00036 -0.00045 -0.00065 -0.00059 -0.00079 -0.00066 -0.00086 0.00033 0.00031 0.00037 0.00030 0.00028 0.00035 0.00046 0.00043 0.00050 0.00026 0.00026 0.00025 0.00045 0.00044 0.00043 0.00031 0.00030 0.00029 -0.00058 -0.00069 -0.00013 -0.00024 0.00067 0.00102 0.00025 0.00059 0.00059 0.00056 0.00071 0.00068 -0.00009 0.00001 -0.00021 -0.00011 -0.00003 0.00000 0.00018 0.00021 0.00026 0.00023 0.00038 0.00022 0.00019 0.00034 0.00022 0.00018 0.00034 0.00053 0.00052 0.00050 0.00061 0.00060 0.00057 0.00063 0.00061 0.00059 0.00123 0.00124 0.00123 0.00116 0.00117 0.00116 0.00116 0.00118 0.00117 -0.00052 -0.00032 -0.00082 -0.00061 0.00052 0.00028 0.00029 0.00005 0.00007 0.00031 -0.00004 0.00020 2.86735 2.65342 2.63920 2.78624 2.65361 2.79252 2.87895 2.90406 2.92351 2.69943 2.67520 2.76694 2.67076 2.57638 2.07143 2.08443 2.08554 2.08800 2.08894 2.08713 2.08579 2.90404 2.91940 2.92320 2.09420 2.07253 2.70344 2.68212 2.09795 2.10091 2.66249 2.07179 2.06506 2.08891 2.09347 2.08455 2.08773 2.09092 2.09279 2.08595 2.08035 2.09269 2.04957 2.05824 2.02226 1.92380 1.81039 1.87144 1.96039 1.93859 1.95294 2.11132 2.05181 2.11800 2.05653 2.06793 2.15792 2.11300 2.04298 2.12632 1.93023 1.92209 1.92197 1.89733 1.89764 1.89389 1.92456 1.92231 1.92899 1.90074 1.88769 1.89885 1.94190 1.91008 1.86935 1.94880 1.89215 1.89930 2.11029 2.06374 2.10898 2.14098 2.06617 2.07376 2.01458 2.17029 2.09832 1.87367 1.91071 1.91446 1.93469 1.92952 1.90065 2.11749 2.07752 2.08817 2.09059 2.10463 2.08789 1.93237 1.93316 1.92986 1.88224 1.89434 1.89044 1.92667 1.95188 1.93800 1.88170 1.87698 1.88593 1.93397 1.83374 1.92764 1.92742 1.92293 1.91644 0.68780 2.78993 -1.42449 -0.47234 2.73704 -3.12543 0.01631 3.13866 1.03729 -1.04726 1.13903 -2.07584 -1.07774 3.12363 1.05810 -0.49971 2.68636 -2.50910 0.67697 1.57195 -1.52516 -1.10455 0.99292 3.08086 0.97262 3.07009 -1.12515 -3.11622 -1.01875 1.06919 -3.11242 -1.01419 1.08451 1.06785 -3.11711 -1.01841 -1.13840 0.95982 3.05852 0.00682 -3.09331 3.07803 -0.02210 -0.12105 3.09413 3.08861 0.02060 0.19972 -2.92167 -2.98565 0.17615 0.00473 -3.14075 -3.09282 0.04489 0.07647 -3.08585 -3.11174 0.00912 1.07430 -3.12279 -1.01337 -3.04695 -0.96086 1.14856 -0.99074 1.09535 -3.07841 -3.09008 1.10592 -0.98989 1.05333 -1.03385 -3.12966 -1.03882 -3.12600 1.06138 3.12483 1.02983 -1.07832 -1.00049 -3.09548 1.07955 1.08745 -1.00755 -3.11569 0.06872 -3.07301 3.13992 -0.00181 3.12638 -0.00130 -0.01506 3.14045 0.01360 3.14141 -3.12408 0.00373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.007138 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.455463e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 4 5 13 14 12 19 7 8 9 6 12 11 15 11 20 21 22 23 24 25 26 14 17 18 27 28 13 16 29 30 16 31 32 33 34 35 36 37 38 39 40 41 1.5172 1.404 1.3966 1.4744 1.4042 1.4777 1.5236 1.5367 1.5471 1.4285 1.4156 1.4642 1.4133 1.3633 1.0962 1.103 1.1036 1.1049 1.1054 1.1045 1.1037 1.5368 1.5449 1.5469 1.1082 1.0967 1.4305 1.4193 1.1102 1.1118 1.4089 1.0963 1.0928 1.1054 1.1078 1.1031 1.1048 1.1065 1.1074 1.1039 1.1009 1.1074 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 13 12 1 1 1 7 7 8 1 1 6 5 5 11 4 4 11 4 4 4 21 21 22 4 4 4 24 24 25 14 14 14 17 17 18 6 6 7 3 3 5 2 2 12 2 2 2 10 10 29 6 6 16 13 13 15 10 10 10 33 33 34 10 10 10 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 14 19 7 8 9 8 9 9 6 12 12 11 15 15 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 17 18 27 18 27 27 7 28 28 5 13 13 12 16 16 10 29 30 29 30 30 16 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.4375 117.932 115.8441 110.2324 103.7203 107.2346 112.3179 111.0674 111.8982 120.9741 117.5544 121.3528 117.831 118.4821 123.6407 121.0665 117.05 121.8321 110.6015 110.1229 110.1177 108.7087 108.7265 108.5126 110.2672 110.1392 110.5252 108.9063 108.1556 108.7956 111.2645 109.4422 107.1008 111.6573 108.412 108.823 120.9105 118.244 120.8351 122.6473 118.4017 118.8221 115.4263 124.3521 120.2215 107.3569 109.4747 109.6965 110.8509 110.5481 108.8941 121.3228 119.0329 119.6439 119.7826 120.5845 119.6279 110.7223 110.7576 110.5799 107.8429 108.5328 108.3111 110.3877 111.8375 111.0344 107.8137 107.5468 108.0564 110.8007 105.0629 110.4473 110.4338 110.18 109.8076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 4 4 14 14 13 13 13 19 19 12 12 12 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 12 12 1 1 6 6 5 5 15 15 5 5 11 11 4 4 20 20 17 17 17 18 18 18 27 27 27 14 14 14 18 18 18 27 27 27 14 14 14 17 17 17 27 27 27 3 3 5 5 2 2 12 12 6 6 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 4 4 4 5 5 13 13 14 14 14 12 12 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 12 12 12 12 11 11 11 11 15 15 15 15 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 16 16 16 16 16 16 16 7 8 9 6 12 12 16 10 29 30 5 13 39 40 41 11 20 11 20 11 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 15 11 15 3 13 3 13 7 28 7 28 16 31 16 31 6 28 6 28 2 29 30 2 29 30 2 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 16 2 16 15 32 15 32 13 32 13 39.3834 159.8205 -81.6442 -27.068 156.8405 -179.0332 0.9875 179.8282 59.4255 -60.0075 65.4075 -118.7719 -61.7716 178.9542 60.6041 -28.6052 153.9547 -143.7271 38.8329 90.104 -87.336 -63.3049 56.8726 176.4988 55.7099 175.8873 -64.4865 -178.5723 -58.3948 61.2314 -178.3434 -58.1237 62.1235 61.1577 -178.6226 -58.3754 -65.2434 54.9763 175.2236 0.4239 -177.1943 176.366 -1.2522 -6.974 177.2222 176.9502 1.1463 11.409 -167.4316 -171.1058 10.0536 0.2763 -179.9522 -177.1936 2.5779 4.3835 -176.806 -178.3002 0.5104 61.5381 -178.9357 -58.0834 -174.5902 -55.0641 65.7882 -56.7777 62.7485 -176.3992 -177.0791 63.3348 -56.7448 60.3164 -59.2696 -179.3492 -59.5557 -179.1418 60.7786 178.9692 58.934 -61.8535 -57.3902 -177.4254 61.7871 62.2397 -57.7955 -178.5829 3.9675 -176.0522 179.9512 -0.0686 179.0985 -0.0903 -0.8798 179.9313 0.7755 179.9722 -178.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:17,18,8,9,19,15,16,11,7,14,10,6,13,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;;s6s7;s3s5;s2s12;s2s10;s6;s13s15;s10;s10;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680456 0.000000 2.781335 2.613757 0.000000 1.493994 6.056876 4.257932 0.000000 1.357345 3.630923 2.462368 2.475300 0.000000 2.439367 4.175778 3.743892 2.896768 1.417587 0.000000 2.507974 6.365832 5.108321 1.502051 2.808529 2.430383 0.000000 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4.322423 5.654823 6.104482 5.641124 5.448393 7.456594 1.100862 7.263954 5.437146 4.843436 6.468784 6.728633 5.184881 5.836537 5.669214 7.434088 6.335656 6.120379 7.188892 6.482248 5.960838 6.000574 4.369913 7.877731 7.975334 7.910920 1.810784 0.000000 3.620580 3.598954 2.133876 5.102016 3.505067 4.660419 5.836592 5.428509 5.925577 5.374395 5.672978 2.742412 3.502573 4.891494 5.118942 4.655484 4.792193 6.860452 1.107400 6.785218 5.178916 5.191130 6.533387 6.974127 5.751398 5.988928 5.476947 6.535287 5.701947 5.051484 6.139559 5.446343 5.515392 5.040174 3.758390 7.413570 7.461535 7.078093 1.813356 1.806778 0.000000 0.8593952 0.1791413 0.1576851 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 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 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= 12561 NPrTT= 63300 LenC2= 10944 LenP2D= 34648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.029807316033 -847.154063953320 -0.124256637287 -847.385760331687 -0.231696378366 -847.398898689849 -0.013138358163 -847.408174906256 -0.009276216406 -847.409049013342 -0.000874107086 -847.409098782142 -0.000049768800 -847.409103080936 -0.000004298794 -847.409096810216 0.000006270720 -847.409096791662 0.000000018553 -847.409097278335 -0.000000486673 -847.409097428194 -0.000000149859 -847.409097441185 -0.000000012990 -847.409097441859 -0.000000000674 -847.409097442014 -0.000000000156 -847.409097442042 -0.000000000027 -847.409097442 16 8.441158018265e+02 -4.916533592932e+03 1.754795510468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73924961e-01 4.11872788e-01 -4.91304316e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008627328 -0.011013985 0.000178504 0.010382579 -0.005267788 -0.000088015 0.001521734 0.000345842 0.006421656 0.000081932 -0.011407633 0.002145243 0.023519933 0.008687773 -0.001233387 -0.003505923 0.001583512 -0.001047024 -0.015387096 -0.007668239 -0.000601828 -0.006853373 -0.004160662 -0.004867568 -0.003343075 -0.001273080 0.009495016 0.001482281 0.004139785 0.005624428 0.014750064 0.011780891 -0.002265566 -0.005727778 0.015543076 0.002199744 -0.011486414 0.001689966 -0.000505412 -0.001156277 -0.016532413 0.006521845 -0.004083827 0.006865515 -0.001207051 0.008216456 0.000937122 -0.000086036 -0.004565396 -0.006368706 -0.001774237 0.004520736 -0.002616191 0.003214112 -0.000245925 -0.009677234 0.009631787 -0.005863214 0.002741201 -0.001185210 0.001651232 0.002845300 -0.003312985 0.001138333 -0.003089764 0.003930215 -0.007520005 0.001159677 0.000430152 -0.007991907 0.001393485 -0.000010738 0.000425441 -0.004945322 -0.001775363 0.001771033 0.004265484 0.000752143 0.001530082 0.008886418 -0.005911760 -0.002592815 0.003678671 -0.000869756 0.002715885 0.004151489 0.002318417 0.004324681 0.003960613 -0.003776717 -0.001581120 0.003409919 -0.000811994 0.005201544 0.003939334 -0.000645076 0.004801775 -0.004564575 0.001581331 0.003196766 0.006743521 -0.004235982 -0.003601997 -0.001992394 -0.001573215 0.004516062 -0.003817336 0.000429304 -0.002010802 0.003110353 0.005857643 0.001651342 0.005657625 -0.005290854 -0.003691729 -0.003244601 -0.003429355 -0.001065399 -0.008527657 -0.004826273 0.003501509 -0.001348994 -0.009400138 0.023519933 0.005890899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.422944145734 -847.423174021755 -0.000229876021 -847.423172060625 0.000001961130 -847.423175581844 -0.000003521219 -847.423260719434 -0.000085137591 -847.423260797312 -0.000000077877 -847.423261107797 -0.000000310486 -847.423261297097 -0.000000189300 -847.423261332225 -0.000000035128 -847.423261332652 -0.000000000426 -847.423261332696 -0.000000000044 -847.423261332725 -0.000000000030 -847.423261333 12 8.431682786538e+02 -4.883516996301e+03 1.738901186867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783312 -18.780967 -18.763113 -9.971500 -9.959768 -9.956065 -9.947963 -9.946766 -9.924192 -9.906786 -9.906476 -9.904488 -9.903268 -9.901213 -9.898247 -9.888093 -9.886361 -9.884316 -9.874602 -0.965923 -0.957334 -0.932366 -0.772724 -0.743431 -0.731624 -0.702517 -0.672669 -0.644765 -0.624003 -0.619313 -0.611786 -0.609799 -0.556244 -0.550764 -0.534716 -0.505799 -0.486414 -0.464070 -0.451488 -0.437229 -0.428342 -0.422908 -0.406371 -0.401648 -0.390263 -0.389635 -0.381049 -0.378232 -0.372482 -0.362796 -0.354900 -0.347006 -0.344715 -0.343124 -0.336839 -0.331327 -0.320416 -0.313972 -0.312703 -0.302848 -0.296380 -0.292486 -0.285585 -0.280981 -0.277228 -0.267681 -0.249297 -0.233299 -0.215442 -0.178150 -0.171493 -0.054524 -0.023867 0.022139 0.032494 0.063959 0.073160 0.085935 0.093695 0.101917 0.113949 0.117167 0.118264 0.122736 0.125271 0.129414 0.134134 0.136909 0.138482 0.148126 0.158234 0.160869 0.163693 0.165408 0.168496 0.171485 0.177304 0.182034 0.185400 0.189314 0.195454 0.196946 0.201493 0.203013 0.206219 0.214066 0.218229 0.222479 0.232710 0.234658 0.237003 0.243584 0.247924 0.264933 0.270347 0.281863 0.285316 0.289451 0.293337 0.305666 0.311034 0.313070 0.316995 0.324602 0.329335 0.337095 0.339324 0.345442 0.358286 0.360329 0.369909 0.372323 0.379198 0.381226 0.386201 0.389542 0.397439 0.400475 0.401717 0.411612 0.424957 0.432732 0.434523 0.444582 0.450790 0.459358 0.473405 0.476680 0.490642 0.497057 0.514438 0.518169 0.526463 0.540248 0.560982 0.577531 0.584362 0.608577 0.619971 0.623961 0.644728 0.678784 0.694725 0.706060 0.753653 0.772549 0.804172 0.819441 0.839356 0.845238 0.856731 0.886573 0.891547 0.922404 0.939234 0.946306 0.954297 0.956537 0.967547 0.976037 0.987548 0.996980 1.005648 1.029084 1.045867 1.052762 1.057014 1.062541 1.070585 1.088165 1.108784 1.115442 1.123216 1.132380 1.136771 1.143764 1.152376 1.163867 1.169579 1.185018 1.206684 1.210438 1.227513 1.236444 1.246395 1.272129 1.280843 1.297139 1.340444 1.371899 1.414997 1.436119 1.762190 1.800655 1.853633 22.292116 22.490006 22.492865 22.536743 22.549146 22.583775 22.597829 22.611477 22.632967 22.636953 22.639915 22.673867 22.674682 22.741963 22.747359 22.801278 41.571741 41.574676 41.601954 29.115718 29.116055 29.117391 15.961492 15.955693 15.954003 15.954563 15.958461 15.958563 15.954454 15.953388 15.958924 15.954566 15.954927 15.954193 15.955640 15.957215 15.955738 15.957123 2.453616 2.483603 2.598912 1.596104 1.598361 1.439688 1.584775 1.707181 1.682464 1.358659 1.614793 1.355930 1.619800 1.652625 1.540160 1.530052 1.417380 1.580901 1.464009 1.345344 1.619399 1.207709 1.414659 1.222754 1.244488 1.194275 1.180128 1.146925 1.142211 1.189293 1.280905 1.428110 1.213925 1.176821 1.171138 1.112056 1.082400 1.445047 1.293899 1.490950 1.512838 1.481865 1.318792 1.479431 1.549445 1.503287 1.905829 2.060908 1.446453 2.217360 1.947755 1.630621 1.571409 1.633635 1.694261 2.132685 2.011333 1.849947 1.321624 1.217737 1.274971 1.413110 1.273688 1.070334 1.171654 1.162982 1.346678 1.204425 1.540483 1.314014 1.327061 1.040597 1.286462 1.043832 1.706675 1.289893 1.276232 1.229380 1.093355 1.172973 1.183394 1.366211 1.287981 1.416169 1.476899 1.374860 1.418669 1.503854 1.484083 1.498536 1.640231 1.284453 1.308349 1.639943 1.420513 1.680293 1.316461 1.548600 1.546165 1.497711 1.451475 1.377945 1.472565 1.557888 1.573232 1.357057 1.523492 2.099349 1.753368 1.929920 1.600659 1.976103 1.670144 2.373933 2.042859 1.848529 1.788906 1.711759 1.635144 2.151196 1.886638 2.152830 1.842766 1.916785 1.940267 2.414141 2.046835 2.115927 2.141298 2.096575 2.230420 1.956771 1.977334 1.784155 1.804560 2.305263 2.243724 1.919319 2.388048 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13236 0.85931 0.94270 0.93076 0.96489 1.16337 1.28962 0.18924 0.37117 0.46231 1.13233 0.85933 0.94525 0.90932 0.96310 1.16866 1.29840 0.15974 0.35174 0.45475 1.13232 0.85942 0.94275 0.90776 1.34620 0.96228 1.11974 0.45752 0.17813 0.36127 1.17456 0.81388 0.75170 0.49658 0.69057 0.89211 0.89534 -0.01760 0.03243 0.02688 1.17438 0.81374 0.76419 0.36064 0.83816 0.87789 0.83204 0.02641 0.03894 0.20560 1.17426 0.81397 0.74793 0.41348 0.91651 0.89790 0.82584 -0.09574 -0.35960 0.21678 1.17439 0.81409 0.74934 0.51390 0.93666 0.87241 0.79120 0.15352 -0.00401 0.23259 1.17424 0.81427 0.72722 0.70323 0.89834 0.89777 0.91935 0.17767 0.18858 0.22141 1.17426 0.81426 0.72770 0.68851 0.92487 0.93330 0.85135 0.22110 0.23736 0.11946 1.17433 0.81413 0.72525 0.55324 0.84635 0.86706 0.90016 0.02295 0.05982 0.12813 1.17438 0.81403 0.75247 0.52625 0.91086 0.92610 0.77772 0.03503 0.18615 0.24279 1.17431 0.81390 0.75425 0.37297 0.92641 0.77523 0.86691 0.11388 -0.00943 0.21884 1.17442 0.81390 0.77222 0.33291 0.78830 0.93143 0.81926 -0.05907 -0.02963 0.20215 1.17444 0.81409 0.74705 0.62719 0.76924 0.85052 0.95725 0.03485 0.11371 0.18947 1.17436 0.81400 0.74599 0.58310 0.91189 0.93238 0.77311 0.12272 0.15095 0.24971 1.17427 0.81411 0.74047 0.54697 0.93153 0.89706 0.82144 0.09174 0.06758 0.28741 1.17426 0.81434 0.72529 0.69000 0.92869 0.89956 0.87595 0.23788 0.19095 0.15793 1.17426 0.81433 0.72422 0.69611 0.88505 0.90070 0.91594 0.17664 0.19610 0.21672 1.17438 0.81431 0.74763 0.68976 0.97170 0.84816 0.80540 0.19409 0.14988 0.12680 0.51390 0.25728 0.50896 0.25401 0.50893 0.25835 0.50907 0.28711 0.50857 0.27984 0.50859 0.25883 0.50928 0.24848 0.51399 0.26317 0.51509 0.24947 0.51483 0.27633 0.51320 0.29323 0.51573 0.25328 0.51677 0.23221 0.51141 0.27834 0.50999 0.29564 0.50855 0.23822 0.51042 0.26615 0.51102 0.27631 0.50975 0.28612 0.50980 0.23786 0.51459 0.25883 0.51308 0.27558 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.305728 -0.242617 -0.267365 0.243556 0.067988 0.448663 -0.234098 -0.722074 -0.692170 -0.091424 -0.345795 -0.007283 0.254118 -0.277809 -0.458220 -0.372591 -0.694863 -0.700062 -0.522093 0.228819 0.237030 0.232728 0.203824 0.211594 0.232586 0.242236 0.222835 0.235440 0.208835 0.193566 0.230995 0.251019 0.210248 0.194366 0.253228 0.223438 0.212674 0.204134 0.252342 0.226586 0.211342 0.00000 -1.57560563e-01 6.03758305e-01 -3.14023009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4005 1.5346 -0.7982 1.7755 -93.1088 -107.4904 -116.7226 4.0679 0.3479 2.5010 12.6651 -1.7165 -10.9486 4.0679 0.3479 2.5010 -47.0423 9.4038 -2.4407 -11.0386 10.4110 7.6263 -3.7564 -1.4479 -14.8661 5.6300 -7095.6091 -1323.2693 -456.2641 -90.7537 -101.6292 -99.2252 -40.6375 -150.8271 -29.8199 -1490.7844 -1350.2285 -325.4203 -40.3183 -36.4467 -17.2122 0 -847.4232613 9.505E-9 2.226E-5 9.4162087,-1.276161,-8.1400477,3.0244188,0.2586639,1.8594381 C01 [X(C16H22O3)] -0.1575606 0.6037583 -0.314023 @ -0.000010171 -0.000022668 0.000017122 0.000017892 0.000009635 0.000022401 0.000079752 0.000047804 -0.000058716 -0.000045518 0.000065646 -0.000052641 0.000027411 0.000061089 -0.000034576 -0.000008253 0.000002432 -0.000008252 -0.000003168 -0.000061261 0.000047833 -0.000012817 -0.000025909 0.000028887 -0.000016620 -0.000024262 -0.000013763 -0.000030765 -0.000039414 0.000003191 0.000018091 0.000035404 -0.000011981 -0.000061778 -0.000066513 0.000019011 0.000001932 0.000032216 0.000013543 0.000007761 0.000006559 -0.000008570 0.000000685 -0.000000625 0.000017735 0.000026035 -0.000008445 -0.000004513 0.000016044 0.000006968 -0.000000702 -0.000004506 0.000014200 0.000001411 -0.000042312 -0.000017693 0.000029347 0.000006202 -0.000002331 -0.000010786 0.000008680 0.000009580 -0.000007756 -0.000009927 0.000008818 -0.000007299 -0.000022920 -0.000001257 -0.000007906 0.000004079 0.000002842 0.000011197 -0.000002001 0.000009808 0.000005358 0.000011925 0.000010394 0.000001209 0.000008570 -0.000001017 -0.000003906 0.000011488 -0.000006861 0.000000201 0.000008611 -0.000003720 0.000007221 -0.000000900 -0.000015542 -0.000001407 0.000001816 0.000003712 -0.000002651 -0.000005946 0.000003038 0.000004266 -0.000005971 0.000008539 0.000010572 -0.000001580 -0.000011180 0.000002256 -0.000011261 0.000006705 0.000003424 0.000019211 -0.000001889 0.000004498 0.000000743 -0.000010420 0.000001444 0.000007731 0.000003882 -0.000001889 0.000018603 -0.000009535 -0.000007112 -0.000003629 -0.000014514 -0.000010211 -0.000003221 -0.000004214 0.000002511 240.16939999999988 AuxInfo=1/0/N:17,18,8,9,19,15,16,11,7,14,10,6,13,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;;s6s7;s3s5;s2s12;s2s10;s6;s13s15;s10;s10;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000179786 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:17,18,8,9,19,15,16,11,7,14,10,6,13,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;;s6s7;s3s5;s2s12;s2s10;s6;s13s15;s10;s10;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23357.inp" -scrdir="/scratch/" chk=000179786-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 000179786 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000209 0.000048 0.078226 0.026903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299704e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.0242363182 234 544 234 71 71 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 0 240.16939999999988 AuxInfo=1/0/N:17,18,8,9,19,15,16,11,7,14,10,6,13,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;;s6s7;s3s5;s2s12;s2s10;s6;s13s15;s10;s10;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.800403 0.000000 2.827194 2.699590 0.000000 1.517188 6.117437 4.262791 0.000000 1.404023 3.689990 2.473999 2.497241 0.000000 2.464983 4.242990 3.777854 2.903770 1.428462 0.000000 2.494375 6.459941 5.137919 1.523567 2.843294 2.460389 0.000000 2.401943 7.197505 5.021233 1.536716 3.696944 4.250554 2.541838 0.000000 2.467024 6.401821 4.585416 1.547081 3.174667 3.582024 2.531660 2.555058 0.000000 7.208117 2.426366 4.830540 8.535679 6.114318 6.554588 8.856430 9.596275 8.729603 0.000000 2.836113 5.702992 4.951013 2.514686 2.477383 1.464221 1.363328 3.736474 3.346686 8.014808 0.000000 2.411246 2.390063 1.404247 3.755286 1.415618 2.479670 4.258348 4.811128 4.206598 4.805078 3.791717 0.000000 3.718253 1.396580 2.435017 4.925005 2.450089 2.848806 5.119072 6.103716 5.299838 3.739816 4.310788 1.430528 0.000000 6.136801 1.474371 4.172407 7.374137 4.909467 5.153514 7.531565 8.534967 7.622198 1.536759 6.599072 3.745525 2.460335 0.000000 3.736352 3.754496 4.241606 4.302151 2.442012 1.413299 3.762956 5.660952 4.808947 5.803375 2.536565 2.839318 2.446678 4.299507 0.000000 4.230245 2.490388 3.736959 5.140905 2.827439 2.460252 4.918941 6.455375 5.544787 4.401427 3.822129 2.470819 1.419345 2.891155 1.408933 0.000000 7.340089 2.925372 4.854266 8.780540 6.395750 6.992797 9.178096 9.648742 9.169386 1.544894 8.423007 5.052094 4.225259 2.543696 6.402334 5.069475 0.000000 8.586898 3.795095 6.332774 9.852310 7.406091 7.653097 10.043022 10.987380 10.007139 1.546894 9.087422 6.176452 4.965769 2.517348 6.704041 5.306955 2.558027 0.000000 3.008775 3.734681 1.477740 4.468225 3.126985 4.467577 5.426312 4.796991 5.108228 5.677054 5.431634 2.442296 3.522764 5.161041 5.110670 4.746175 5.308354 7.207343 0.000000 3.458732 7.546868 6.190664 2.245397 3.933737 3.469881 1.096158 2.757012 3.090841 9.936963 2.153285 5.348585 6.197335 8.593565 4.681198 5.918334 10.248171 11.103067 6.383873 0.000000 2.662873 7.276372 5.196940 2.184269 3.856337 4.346373 2.771259 1.103030 3.514117 9.654414 3.813617 4.943125 6.188135 8.590041 5.712672 6.510068 9.572015 11.042917 4.743893 2.931352 0.000000 2.599644 7.195436 4.764341 2.178636 3.998000 4.843531 3.492684 1.103636 2.791475 9.527124 4.589881 4.866938 6.254610 8.604854 6.219503 6.824992 9.516170 10.977077 4.426145 3.819660 1.793218 0.000000 3.388833 8.179461 6.052662 2.179513 4.598267 4.949920 2.833690 1.104894 2.814635 10.589652 4.174540 5.790272 7.037584 9.485834 6.356142 7.274013 10.703682 11.953631 5.888186 2.638665 1.794441 1.792528 0.000000 3.441111 7.450436 5.690373 2.190938 4.161008 4.335453 2.795187 2.852307 1.105416 9.769303 3.776864 5.272336 6.309225 8.624220 5.544407 6.418623 10.249896 11.008262 6.167779 2.967917 3.856251 3.209755 2.665053 0.000000 2.690268 6.451005 4.350521 2.188588 3.560875 4.301950 3.488541 2.768319 1.104464 8.706039 4.296052 4.318314 5.522125 7.751947 5.493062 6.016053 9.082290 10.048222 4.803154 4.057691 3.782673 2.548100 3.117059 1.798048 0.000000 2.729304 5.827559 4.402308 2.192975 2.924681 3.146401 2.776272 3.510709 1.103746 8.085848 3.151097 3.845003 4.720779 6.933870 4.163749 4.848394 8.682891 9.277699 5.217257 3.486021 4.352407 3.781511 3.838840 1.789011 1.795448 0.000000 7.156505 2.601975 4.631014 8.460905 6.159743 6.739194 8.930752 9.514193 8.486361 1.108201 8.198587 4.812324 3.931915 2.142733 6.122470 4.763911 2.167096 2.174210 5.583486 10.023453 9.681158 9.348995 10.489850 9.524855 8.352401 7.836030 0.000000 3.917601 6.335482 5.912197 3.520997 3.454697 2.206059 2.143440 4.625302 4.282641 8.531782 1.096749 4.666154 4.946882 7.052727 2.780455 4.177621 8.987533 9.477807 6.401295 2.503671 4.607410 5.560066 4.920914 4.541074 5.293178 4.026748 8.806947 0.000000 6.379418 2.120778 4.646947 7.469249 5.092644 5.160704 7.548992 8.753508 7.544704 2.192870 6.565221 4.075334 2.747291 1.110190 4.185309 2.839569 3.513842 2.730885 5.823635 8.590343 8.911442 8.872077 9.631970 8.483913 7.731950 6.732863 2.507892 6.954169 0.000000 6.382960 2.124780 4.700107 7.601377 5.109716 5.164137 7.584121 8.735526 8.029881 2.190203 6.549165 4.092028 2.755576 1.111760 4.180015 2.837731 2.785366 2.815797 5.507352 8.605635 8.667732 8.906469 9.685852 9.007637 8.266433 7.377586 3.079279 6.876300 1.807731 0.000000 4.626880 4.653948 5.337871 4.951397 3.435310 2.168715 4.113975 6.306437 5.436749 6.488888 2.769223 3.935630 3.439189 4.953691 1.096343 2.171422 7.160622 7.205210 6.180028 4.860269 6.329999 6.983235 6.880795 6.017990 6.242158 4.761349 6.882527 2.570244 4.713557 4.697833 0.000000 5.322950 2.771560 4.619575 6.203723 3.920169 3.443371 5.886076 7.533474 6.556168 4.098036 4.701694 3.464666 2.187936 2.572998 2.168309 1.092780 4.922125 4.715425 5.639981 6.839907 7.567880 7.917492 8.332219 7.393183 7.039470 5.791043 4.603609 4.877097 2.342383 2.326159 2.491428 0.000000 8.239014 3.903343 5.621976 9.697320 7.368300 8.038316 10.179014 10.512643 10.031872 2.194807 9.471516 5.992093 5.247964 3.506336 7.479943 6.138893 1.105417 2.819288 5.998362 11.254426 10.452232 10.299962 11.576756 11.121462 9.861093 9.561757 2.509763 10.065426 4.361769 3.814191 8.246570 5.974869 0.000000 7.646211 3.379655 5.398656 9.073030 6.650639 7.102099 9.325421 9.926982 9.606293 2.197068 8.487485 5.408777 4.495761 2.831412 6.419358 5.130506 1.107822 2.812494 5.729030 10.363415 9.743579 9.885547 10.982608 10.670897 9.615827 9.134029 3.096739 8.952551 3.838872 2.617897 7.079575 4.878294 1.788763 0.000000 6.504751 2.558404 3.958059 7.983537 5.693065 6.455801 8.491362 8.752398 8.419174 2.191259 7.856534 4.335330 3.774988 2.774076 6.071545 4.835986 1.103102 3.517157 4.268651 9.557813 8.664698 8.562572 9.824775 9.514896 8.273233 8.031051 2.514452 8.511817 3.804641 3.095741 6.938763 4.929636 1.792746 1.792199 0.000000 9.395466 4.607207 6.971192 10.705427 8.283387 8.634030 10.986623 11.784743 10.833024 2.191820 10.082420 6.990523 5.875650 3.484651 7.746409 6.341131 2.791228 1.104762 7.763841 12.059158 11.843639 11.698501 12.772714 11.853658 10.791767 10.132055 2.530165 10.515931 3.752724 3.823112 8.286069 5.800291 2.599411 3.133459 3.809242 0.000000 8.767395 4.100559 6.652033 9.930229 7.539401 7.677031 10.070265 11.162063 9.949981 2.211454 9.082624 6.389174 5.129651 2.778431 6.658146 5.306486 3.529439 1.106479 7.692599 11.115591 11.301730 11.186871 12.074286 10.901117 10.028938 9.131650 2.524053 9.429592 2.527120 3.196372 7.074671 4.630723 3.826199 3.843143 4.376097 1.786816 0.000000 8.861531 4.160665 6.781090 10.118616 7.630983 7.744231 10.174744 11.246614 10.406514 2.202059 9.137516 6.480383 5.195436 2.790462 6.699917 5.344677 2.837197 1.107441 7.558689 11.205643 11.210764 11.318003 12.214654 11.395629 10.536103 9.690961 3.104096 9.428786 3.092032 2.633142 7.094944 4.634270 3.207394 2.640208 3.840859 1.784555 1.791739 0.000000 2.342216 4.553593 2.135602 3.675531 2.908523 4.237823 4.711111 3.784878 4.478569 6.659267 4.938435 2.754657 4.044589 5.993172 5.144398 5.081738 6.344650 8.171715 1.103868 5.581879 3.687593 3.411915 4.878349 5.471240 4.202577 4.788350 6.586138 5.940338 6.577243 6.271085 6.167523 6.072373 7.074628 6.696789 5.323044 8.784627 8.607981 8.481217 0.000000 3.854534 4.267668 2.059405 5.224808 4.095117 5.477832 6.332983 5.413511 5.685633 5.911609 6.433783 3.325506 4.322424 5.654823 6.104482 5.641125 5.448392 7.456595 1.100863 7.263954 5.437146 4.843436 6.468785 6.728634 5.184881 5.836538 5.669214 7.434088 6.335657 6.120379 7.188893 6.482249 5.960838 6.000575 4.369913 7.877731 7.975334 7.910921 1.810785 0.000000 3.620579 3.598954 2.133875 5.102016 3.505066 4.660419 5.836592 5.428509 5.925577 5.374396 5.672977 2.742412 3.502573 4.891494 5.118941 4.655484 4.792193 6.860453 1.107400 6.785218 5.178915 5.191129 6.533387 6.974128 5.751398 5.988928 5.476948 6.535287 5.701947 5.051483 6.139559 5.446343 5.515392 5.040174 3.758390 7.413570 7.461536 7.078093 1.813355 1.806778 0.000000 C16H22O3 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 0 240.16939999999988 AuxInfo=1/0/N:17,18,8,9,19,15,16,11,7,14,10,6,13,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;;s6s7;s3s5;s2s12;s2s10;s6;s13s15;s10;s10;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8593951 0.1791413 0.1576851 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= 12561 NPrTT= 63300 LenC2= 10944 LenP2D= 34648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.064351190019 -847.174997588331 -0.110646398312 -847.395233516516 -0.220235928185 -847.411930010666 -0.016696494150 -847.421988472259 -0.010058461593 -847.423023083137 -0.001034610878 -847.423101857000 -0.000078773863 -847.423106925107 -0.000005068106 -847.423286391068 -0.000179465962 -847.423286557087 -0.000000166018 -847.423286914518 -0.000000357431 -847.423287157170 -0.000000242652 -847.423287173581 -0.000000016411 -847.423287174494 -0.000000000913 -847.423287174589 -0.000000000095 -847.423287174612 -0.000000000023 -847.423287175 16 8.431682020129e+02 -4.883516760745e+03 1.738901035240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502082. 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= 27495 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= 1.16D-14 1.00D-09 XBig12= 6.25D+02 1.91D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.07D+02 2.35D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 5.74D-01 5.54D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.70D-04 8.20D-04. 63 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.19D-08 8.15D-06. 6 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.32D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 7.30D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 563 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.202 3.960 185.232 -2.049 5.814 120.457 489.528 11.835 350.281 -10.507 25.731 194.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3237.700S Sat Oct 7 06:22:02 2017 -18.78332 -18.78098 -18.76311 -9.97150 -9.95978 -9.95606 -9.94796 -9.94677 -9.92419 -9.90679 -9.90647 -9.90448 -9.90327 -9.90122 -9.89825 -9.88809 -9.88636 -9.88432 -9.87460 -0.96592 -0.95734 -0.93237 -0.77273 -0.74343 -0.73162 -0.70252 -0.67267 -0.64476 -0.62400 -0.61931 -0.61179 -0.60980 -0.55625 -0.55077 -0.53472 -0.50580 -0.48642 -0.46407 -0.45149 -0.43723 -0.42834 -0.42291 -0.40637 -0.40165 -0.39026 -0.38963 -0.38105 -0.37823 -0.37248 -0.36280 -0.35490 -0.34701 -0.34472 -0.34313 -0.33684 -0.33133 -0.32042 -0.31398 -0.31271 -0.30285 -0.29638 -0.29249 -0.28559 -0.28098 -0.27723 -0.26768 -0.24930 -0.23330 -0.21544 -0.17815 -0.17149 -0.05452 -0.02387 0.02214 0.03248 0.06395 0.07316 0.08593 0.09369 0.10192 0.11395 0.11717 0.11826 0.12273 0.12527 0.12942 0.13413 0.13691 0.13848 0.14813 0.15822 0.16086 0.16369 0.16541 0.16849 0.17148 0.17730 0.18202 0.18540 0.18931 0.19546 0.19694 0.20148 0.20301 0.20621 0.21406 0.21823 0.22248 0.23271 0.23465 0.23700 0.24357 0.24792 0.26492 0.27037 0.28184 0.28531 0.28945 0.29331 0.30566 0.31101 0.31307 0.31700 0.32458 0.32933 0.33708 0.33932 0.34544 0.35830 0.36032 0.36991 0.37233 0.37919 0.38122 0.38621 0.38953 0.39746 0.40047 0.40171 0.41162 0.42495 0.43273 0.43453 0.44456 0.45079 0.45936 0.47341 0.47667 0.49065 0.49706 0.51444 0.51819 0.52650 0.54025 0.56097 0.57754 0.58435 0.60859 0.61998 0.62395 0.64474 0.67880 0.69470 0.70606 0.75366 0.77254 0.80417 0.81943 0.83936 0.84524 0.85673 0.88658 0.89154 0.92241 0.93923 0.94632 0.95429 0.95653 0.96755 0.97604 0.98757 0.99699 1.00565 1.02909 1.04586 1.05276 1.05701 1.06254 1.07057 1.08815 1.10878 1.11542 1.12321 1.13237 1.13677 1.14377 1.15240 1.16386 1.16952 1.18501 1.20666 1.21042 1.22751 1.23645 1.24638 1.27213 1.28080 1.29711 1.34044 1.37189 1.41502 1.43610 1.76218 1.80064 1.85361 22.29212 22.49000 22.49286 22.53675 22.54915 22.58377 22.59783 22.61148 22.63296 22.63695 22.63991 22.67387 22.67468 22.74196 22.74736 22.80128 41.57173 41.57468 41.60194 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.305713 -0.242521 -0.267317 0.243666 0.067795 0.448697 -0.234048 -0.722026 -0.692207 -0.091452 -0.345785 -0.007332 0.254030 -0.277960 -0.458132 -0.372501 -0.694797 -0.700105 -0.522131 0.228776 0.237026 0.232724 0.203811 0.211596 0.232572 0.242239 0.222873 0.235415 0.208858 0.193615 0.230978 0.250993 0.210228 0.194341 0.253239 0.223437 0.212691 0.204135 0.252347 0.226595 0.211353 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 O O O C C C C C C C C C C C C C C C C -0.305713 -0.242521 -0.267317 0.243666 0.067795 0.448697 -0.005272 -0.048464 -0.005800 0.131421 -0.110370 -0.007332 0.254030 0.124512 -0.227155 -0.121508 -0.036990 -0.059843 0.168163 0.00000 1.51125068e-01 -5.86125767e-01 -3.48662081e-01 2.86202112e+02 3.95994233e+00 1.85232404e+02 -2.04882728e+00 5.81420148e+00 1.20456925e+02 -5.6825 -1.8880 -0.0004 0.0005 0.0005 6.8379 25.2474 44.0758 54.4159 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 25.0835 43.9510 54.3504 66.2078 79.4007 85.7688 112.2361 145.5519 156.5245 176.5609 180.5716 202.3514 212.3834 217.7589 225.7077 228.8304 240.8767 257.3748 301.4298 304.2817 340.7753 372.6131 379.0054 396.1531 413.0463 435.6925 461.8049 483.6604 511.9199 529.8858 558.7940 592.3947 641.2309 647.7089 680.7197 726.1047 741.2942 762.2597 777.4666 798.3324 833.1722 856.4039 901.0733 911.8568 917.6378 923.0278 925.1714 937.1750 945.0945 958.4419 962.0024 971.9342 995.8341 1019.1465 1067.6194 1109.1628 1121.0885 1137.1804 1148.8364 1154.5426 1162.9067 1179.9980 1191.7582 1195.3237 1223.0651 1233.1412 1237.3249 1249.0696 1263.5741 1297.6976 1345.8179 1362.5306 1370.5808 1376.8683 1379.0981 1386.3899 1396.2403 1398.2648 1418.2318 1433.7028 1448.8679 1457.2825 1458.9743 1461.7840 1466.1849 1470.5508 1472.0137 1479.5617 1481.0375 1482.3147 1486.1474 1492.3357 1557.4099 1607.9488 1642.9776 2936.8682 2968.9564 2969.6967 2974.1797 2984.2063 2990.6589 2993.6427 3010.4519 3060.1584 3068.1618 3070.0816 3077.2417 3083.5112 3093.9647 3094.7493 3095.8405 3103.3531 3116.2696 3118.4637 3129.5827 3146.2760 3171.8713 3.9018 2.6601 3.5139 3.1993 3.1386 3.1652 3.9977 2.7757 1.3626 1.9012 1.1256 1.2703 2.7849 2.5958 1.1866 2.6061 1.4186 2.6412 2.8227 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