Gaussian 09 GINC-KIMIK2124 CBGUSER 000035436 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:19,14,15,13,17,18,11,6,7,9,10,12,16,8,5,1,2,3,4/E:(2,3)(5,6)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38OOO1ONCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s2s7;s8;;s11s12;s12;s12;s4;s14s16;s15s16;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s15;s17;s18;s1;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28567.inp" -scrdir="/scratch/" chk=000035436.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035436 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 19 9 34 10 35 8 16 19 6 7 8 9 20 21 10 22 23 11 24 25 26 27 13 28 13 14 15 29 17 30 18 31 17 18 32 33 36 37 38 1.4217 0.9724 1.4218 0.9724 1.2319 1.3608 1.4269 1.4617 1.4572 1.3977 1.5177 1.0952 1.0971 1.5178 1.0964 1.0951 1.4927 1.0944 1.0949 1.0942 1.0942 1.3414 1.0809 1.4735 1.3854 1.3854 1.0878 1.3949 1.0854 1.395 1.0868 1.3949 1.3948 1.0867 1.0847 1.0953 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 16 6 6 7 5 5 5 9 9 20 5 5 5 10 10 22 3 3 5 1 1 1 6 6 24 2 2 2 7 7 26 8 8 13 13 13 14 11 11 12 12 12 17 12 12 18 4 4 17 14 14 16 15 15 16 4 4 4 36 36 37 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 34 35 19 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 5 11 11 6 24 25 24 25 25 7 26 27 26 27 27 13 28 28 14 15 15 12 29 29 17 30 30 18 31 31 17 18 18 16 32 32 16 33 33 36 37 38 37 38 38 107.0526 107.5515 117.0794 115.5199 125.0735 119.3887 111.5584 110.5732 109.1715 110.3204 110.1701 104.832 111.5559 108.3074 109.7196 109.1074 110.7301 107.2924 124.1016 119.771 116.1135 109.4058 108.422 108.3493 111.5934 110.9876 107.9888 109.4027 108.7406 107.8446 111.0549 111.3366 108.37 119.5161 118.1181 122.263 119.3246 119.2976 121.3778 124.5843 120.0595 115.356 119.3034 123.2506 117.4306 119.3088 121.4921 119.1991 119.9925 120.0166 119.9909 120.013 119.6965 120.2898 120.0061 116.1654 123.8285 111.5575 107.1667 111.5499 106.9684 112.275 106.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 35 35 35 19 19 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 5 5 8 8 28 28 14 14 15 15 13 13 15 15 13 13 14 14 12 12 30 30 12 12 31 31 4 4 18 18 4 4 17 17 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 10 10 10 16 16 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 6 24 25 7 26 27 17 18 36 37 38 9 20 21 9 20 21 10 22 23 10 22 23 3 11 3 11 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 13 28 13 28 12 29 12 29 11 29 11 29 17 30 17 30 18 31 18 31 16 32 16 32 16 33 16 33 14 32 14 32 15 33 15 33 179.8008 -58.2887 58.6749 60.5036 -60.9437 -178.2557 179.9995 -0.0029 63.2237 179.9974 -63.2327 88.438 -148.3924 -33.5593 -90.0033 33.1663 147.9995 91.4675 -148.4384 -31.6181 -89.9966 30.0975 146.9179 178.3782 -0.2622 -0.0074 -178.6478 178.4847 58.5004 -62.0021 55.1713 -64.813 174.6845 -60.0959 179.9198 59.4173 58.4886 178.5274 -60.6139 -61.1336 58.9052 179.7639 -179.0036 -58.9648 61.8939 28.4529 -147.9448 -152.8441 30.7582 -178.5305 1.34 -2.288 177.5825 -19.9996 160.1245 160.0265 -19.8494 -179.9692 -1.4369 0.0042 178.5365 179.9778 -0.1139 0.0045 179.9128 -0.0026 179.6859 -178.6197 1.0687 -0.0147 179.9787 -179.9251 0.0682 179.99 0.3034 -0.0076 -179.6942 -179.9813 0.0259 0.0163 -179.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9630 LenP2D= 30504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.88D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00280 0.00584 0.00717 0.00753 0.00931 0.01134 0.01326 0.01342 0.01719 0.01899 0.01953 0.02017 0.02148 0.02156 0.02158 0.02168 0.02184 0.02188 0.02206 0.02224 0.02250 0.02867 0.03124 0.04303 0.04742 0.05039 0.05582 0.05709 0.05835 0.06020 0.06119 0.06610 0.09349 0.09857 0.09983 0.10719 0.10995 0.11668 0.12854 0.13232 0.13448 0.14609 0.14960 0.15846 0.15934 0.15997 0.16000 0.16002 0.16011 0.16055 0.16112 0.16319 0.20185 0.21430 0.21688 0.21994 0.22070 0.22229 0.22613 0.22867 0.23931 0.24338 0.24918 0.25092 0.25424 0.26956 0.28713 0.30255 0.31258 0.32279 0.33763 0.33894 0.34033 0.34115 0.34201 0.34202 0.34229 0.34270 0.34299 0.34311 0.34446 0.34976 0.35087 0.35193 0.35243 0.35357 0.35555 0.35778 0.35977 0.36797 0.37706 0.40683 0.42373 0.42816 0.43450 0.45078 0.45767 0.46495 0.47863 0.48228 0.49516 0.52909 0.53672 0.54866 0.56850 0.84727 0.92424 RFO step: Lambda=-2.12143742D-08. 1 2 3 0.00137127 0.00000113 0.00000000 0.00000052 0.00000009 0.00000009 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 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 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 2.77585 1.86954 2.74651 1.90609 2.43581 2.64100 2.77284 2.79239 2.81821 2.63063 2.91061 2.08263 2.08692 2.93588 2.09231 2.08778 2.80369 2.09826 2.09931 2.08995 2.10440 2.59034 2.06762 2.76633 2.70261 2.68855 2.07854 2.64528 2.07004 2.66320 2.07248 2.68774 2.67913 2.06767 2.06683 2.09165 2.07759 2.09177 1.91879 1.85175 2.05586 2.04929 2.16194 2.07173 1.96540 1.93502 1.89976 1.90752 1.89528 1.85728 2.01444 1.90801 1.85700 1.87554 1.91664 1.88920 2.09563 2.11161 2.07587 1.83852 1.94499 1.94535 1.91987 1.92215 1.89285 1.96894 1.84726 1.95665 1.89911 1.90128 1.88762 2.08799 2.08537 2.10967 2.15831 2.07336 2.05152 2.22793 2.01637 2.03885 2.11643 2.09442 2.07233 2.12928 2.07473 2.07917 2.01061 2.17849 2.09409 2.09526 2.12189 2.06604 2.07979 2.08725 2.11615 1.94048 1.83335 1.94068 1.91613 1.91551 1.91617 3.10156 -1.10018 1.01717 -0.72074 -2.79556 1.43342 -3.13782 0.00316 1.07012 -3.14154 -1.06986 1.52952 -2.61030 -0.57308 -1.58886 0.55450 2.59172 1.94116 -2.22595 -0.18953 -1.22241 0.89367 2.93009 -3.02642 0.12792 0.13867 -2.99018 -3.12979 1.05531 -1.03006 0.99470 -1.10338 3.09443 -1.02462 -3.12270 1.07511 1.54704 -2.69174 -0.63752 -0.58649 1.45792 -2.77104 -2.63772 -0.59331 1.46091 0.05634 -3.06602 -3.09811 0.06271 -3.12109 0.01170 0.00100 3.13379 -0.01164 3.13885 3.12920 -0.00350 3.13915 -0.00464 -0.00170 3.13770 -3.13897 0.00164 0.00192 -3.14066 0.00025 3.14017 -3.13918 0.00074 -0.00067 3.14091 -3.14127 0.00030 -3.14111 0.00210 0.00106 -3.13891 3.14138 -0.00020 -0.00086 3.14075 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 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 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 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-0.00021 -0.00004 0.00001 -0.00006 0.00171 0.00176 0.00169 0.00158 0.00170 0.00175 -0.00007 0.00005 0.00010 -0.00177 -0.00210 0.00000 -0.00033 -0.00086 -0.00077 -0.00085 -0.00098 -0.00089 -0.00097 -0.00084 -0.00075 -0.00083 -0.00009 -0.00001 -0.00001 -0.00015 -0.00006 -0.00007 -0.00028 -0.00019 -0.00020 -0.00060 -0.00089 -0.00026 -0.00055 -0.00026 -0.00020 0.00003 0.00010 -0.00006 -0.00013 0.00000 -0.00006 0.00007 0.00003 0.00001 -0.00004 -0.00008 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00003 2.77584 1.86952 2.74651 1.90607 2.43582 2.64101 2.77283 2.79238 2.81833 2.63063 2.91064 2.08265 2.08690 2.93591 2.09231 2.08776 2.80366 2.09823 2.09930 2.08992 2.10438 2.59035 2.06760 2.76635 2.70261 2.68853 2.07854 2.64529 2.07003 2.66320 2.07247 2.68773 2.67911 2.06767 2.06682 2.09163 2.07760 2.09175 1.91881 1.85176 2.05588 2.04928 2.16199 2.07165 1.96548 1.93510 1.89974 1.90747 1.89527 1.85719 2.01433 1.90803 1.85694 1.87568 1.91660 1.88927 2.09557 2.11152 2.07603 1.83849 1.94491 1.94537 1.91991 1.92217 1.89289 1.96903 1.84729 1.95660 1.89911 1.90118 1.88766 2.08793 2.08548 2.10962 2.15830 2.07333 2.05155 2.22795 2.01637 2.03884 2.11640 2.09444 2.07234 2.12927 2.07471 2.07920 2.01062 2.17846 2.09410 2.09526 2.12190 2.06603 2.07979 2.08724 2.11616 1.94048 1.83336 1.94068 1.91609 1.91557 1.91614 3.10013 -1.10162 1.01573 -0.72026 -2.79514 1.43380 -3.13758 0.00340 1.06999 3.14147 -1.07007 1.52948 -2.61029 -0.57315 -1.58715 0.55627 2.59341 1.94274 -2.22425 -0.18778 -1.22248 0.89371 2.93018 -3.02819 0.12582 0.13867 -2.99051 -3.13065 1.05455 -1.03091 0.99372 -1.10427 3.09346 -1.02545 -3.12344 1.07428 1.54694 -2.69175 -0.63753 -0.58664 1.45786 -2.77111 -2.63800 -0.59351 1.46071 0.05575 -3.06691 -3.09838 0.06215 -3.12135 0.01150 0.00104 3.13389 -0.01170 3.13872 3.12920 -0.00356 3.13922 -0.00462 -0.00169 3.13766 -3.13904 0.00160 0.00190 -3.14064 0.00025 3.14016 -3.13913 0.00078 -0.00065 3.14095 -3.14129 0.00031 -3.14111 0.00211 0.00106 -3.13890 3.14137 -0.00024 -0.00086 3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.006008 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.810171e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 19 9 34 10 35 8 16 19 6 7 8 9 20 21 10 22 23 11 24 25 26 27 13 28 13 14 15 29 17 30 18 31 17 18 32 33 36 37 38 1.4689 0.9893 1.4534 1.0087 1.289 1.3976 1.4673 1.4777 1.4913 1.3921 1.5402 1.1021 1.1043 1.5536 1.1072 1.1048 1.4836 1.1104 1.1109 1.106 1.1136 1.3708 1.0941 1.4639 1.4302 1.4227 1.0999 1.3998 1.0954 1.4093 1.0967 1.4223 1.4177 1.0942 1.0937 1.1069 1.0994 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 16 6 6 7 5 5 5 9 9 20 5 5 5 10 10 22 3 3 5 1 1 1 6 6 24 2 2 2 7 7 26 8 8 13 13 13 14 11 11 12 12 12 17 12 12 18 4 4 17 14 14 16 15 15 16 4 4 4 36 36 37 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 34 35 19 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 5 11 11 6 24 25 24 25 25 7 26 27 26 27 27 13 28 28 14 15 15 12 29 29 17 30 30 18 31 31 17 18 18 16 32 32 16 33 33 36 37 38 37 38 38 109.9386 106.0976 117.7921 117.4157 123.8702 118.7011 112.6089 110.8684 108.8481 109.293 108.5918 106.4144 115.419 109.3208 106.3984 107.4606 109.8154 108.2433 120.071 120.9863 118.9386 105.3396 111.4395 111.4604 110.0002 110.131 108.4525 112.8119 105.8404 112.108 108.8108 108.9353 108.1526 119.6329 119.4828 120.875 123.6618 118.7948 117.5434 127.6509 115.5297 116.8176 121.2625 120.0014 118.736 121.9989 118.8734 119.1277 115.1993 124.8182 119.9825 120.0493 121.5753 118.3753 119.1632 119.5906 121.2462 111.1814 105.0434 111.1927 109.7861 109.7507 109.7887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 35 35 35 19 19 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 5 5 8 8 28 28 14 14 15 15 13 13 15 15 13 13 14 14 12 12 30 30 12 12 31 31 4 4 18 18 4 4 17 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 9 10 10 10 16 16 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 6 24 25 7 26 27 17 18 36 37 38 9 20 21 9 20 21 10 22 23 10 22 23 3 11 3 11 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 13 28 13 28 12 29 12 29 11 29 11 29 17 30 17 30 18 31 18 31 16 32 16 32 16 33 16 33 14 32 14 32 15 33 15 177.7061 -63.0359 58.2798 -41.2951 -160.1735 82.1288 -179.7838 0.1808 61.3134 180.003 -61.2984 87.635 -149.5594 -32.8353 -91.0349 31.7707 148.4948 111.2202 -127.5376 -10.8593 -70.0389 51.2033 167.8816 -173.4011 7.3292 7.945 -171.3247 -179.3237 60.4651 -59.0182 56.9921 -63.2192 177.2976 -58.7062 -178.9175 61.5993 88.6386 -154.2254 -36.5269 -33.6033 83.5326 -158.7689 -151.1304 -33.9944 83.7041 3.2283 -175.6701 -177.5089 3.5927 -178.8253 0.6705 0.0574 179.5532 -0.6671 179.8428 179.2898 -0.2004 179.8598 -0.266 -0.0975 179.7767 -179.8495 0.0941 0.11 -179.9464 0.0143 179.9182 -179.8615 0.0425 -0.0382 179.961 -179.9817 0.0175 -179.9726 0.1204 0.061 -179.846 179.9879 -0.0113 -0.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:19,14,15,13,17,18,11,6,7,9,10,12,16,8,5,1,2,3,4/E:(2,3)(5,6)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38OOO1ONCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s2s7;s8;;s11s12;s12;s12;s4;s14s16;s15s16;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s15;s17;s18;s1;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278539 0.000000 5.737298 2.937346 0.000000 9.055926 10.236966 8.387471 0.000000 3.698255 2.848402 2.324149 8.828387 0.000000 2.399659 3.916969 3.672304 8.687004 1.461690 0.000000 4.484968 2.399776 2.814518 10.240082 1.457171 2.468833 0.000000 4.590722 3.064271 1.231860 7.913168 1.397691 2.537320 2.464915 0.000000 1.421676 5.197866 4.428023 8.920318 2.463785 1.517695 3.260037 3.356735 0.000000 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0.88906 1.23203 1.07133 1.16602 0.43416 0.28832 0.37873 1.13242 0.85928 0.96602 0.84685 1.30760 1.05387 1.05282 0.44499 0.24170 0.36109 1.13221 0.85947 0.93981 0.87949 0.98496 1.19123 1.29722 0.13547 0.35505 0.45815 1.15916 0.83110 0.81750 0.68794 0.95471 0.98727 1.15026 0.04927 0.11349 0.36090 1.17426 0.81421 0.73569 0.63571 0.98119 0.78758 0.89728 0.23788 0.03958 0.11690 1.17426 0.81420 0.73654 0.61346 0.79696 0.93836 0.93395 0.10073 0.20932 0.14577 1.17448 0.81401 0.78990 0.22288 0.90037 0.84528 0.76972 0.08903 0.05888 0.13676 1.17435 0.81424 0.75037 0.58062 0.96333 0.75782 0.89692 0.23627 0.02619 0.14462 1.17435 0.81425 0.74629 0.57194 0.86931 0.81662 0.93159 0.11351 0.11769 0.15540 1.17430 0.81393 0.75150 0.52435 0.90871 0.93950 0.79954 0.05429 0.08351 0.27340 1.17428 0.81391 0.75772 0.37130 0.92210 0.91759 0.80830 -0.13668 -0.28848 0.16015 1.17441 0.81385 0.75909 0.55930 0.92035 0.96348 0.72390 0.02026 0.14123 0.21563 1.17433 0.81399 0.75284 0.53633 0.93821 0.92097 0.77995 0.12339 0.10532 0.22043 1.17434 0.81395 0.75068 0.56293 0.93019 0.93256 0.77304 0.09233 0.18064 0.22914 1.17439 0.81398 0.77993 0.25714 0.80143 0.94129 0.82755 -0.06552 -0.04663 0.16658 1.17430 0.81405 0.74773 0.53752 0.91973 0.92899 0.80102 0.03962 0.18478 0.24020 1.17426 0.81406 0.74600 0.52422 0.94484 0.90885 0.81173 0.09724 0.10141 0.26987 1.17427 0.81430 0.74880 0.67960 0.83611 0.86742 0.96467 0.15135 0.14885 0.17961 0.51590 0.22242 0.51702 0.23895 0.51336 0.22616 0.51900 0.27327 0.52410 0.25998 0.52374 0.27913 0.52195 0.28116 0.52054 0.26766 0.52409 0.24219 0.51597 0.22179 0.52084 0.23691 0.51948 0.23442 0.51576 0.23114 0.52006 0.22771 0.49804 0.15032 0.49342 0.15413 0.51639 0.25821 0.51630 0.23234 0.51640 0.25876 -0.5179 2.1511 -2.0939 3.0463 -75.5481 -110.5317 -119.4405 18.1633 -5.0659 -4.7671 26.2920 -8.6916 -17.6004 18.1633 -5.0659 -4.7671 -70.7099 14.7359 -0.9025 -9.8035 -47.6366 -43.1930 -8.4853 18.0183 -40.0895 -13.7805 -7303.1889 -1454.8399 -354.5238 265.6090 -33.2022 38.2916 -113.2298 -12.8503 8.2980 -1777.3027 -1655.4243 -351.1570 -0.4272 -138.5209 50.5556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,14,15,13,17,18,11,6,7,9,10,12,16,8,5,1,2,3,4/E:(2,3)(5,6)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38OOO1ONCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s2s7;s8;;s11s12;s12;s12;s4;s14s16;s15s16;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s15;s17;s18;s1;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.931585 0.000000 5.853681 2.695799 0.000000 9.432266 11.101330 8.523712 0.000000 3.737172 3.335512 2.323249 9.091309 0.000000 2.393125 4.651881 3.695489 9.061918 1.477668 0.000000 4.566703 2.505373 2.765930 10.485665 1.491331 2.537109 0.000000 4.633236 3.399163 1.288973 8.073484 1.392067 2.532619 2.481111 0.000000 1.468914 5.716819 4.542372 9.135838 2.511123 1.540230 3.349180 3.393305 0.000000 5.812397 1.453392 3.072189 11.167474 2.574247 3.616553 1.553599 3.206306 4.736207 0.000000 4.543136 4.817442 2.414906 6.649659 2.477454 2.938791 3.839551 1.483647 3.541317 4.618644 0.000000 6.444632 6.875638 4.284537 4.248193 5.018829 5.338103 6.332396 3.871223 5.703262 6.966738 2.544285 0.000000 5.813840 5.426174 2.827070 5.711930 3.720373 4.305558 4.946944 2.468050 4.849940 5.540796 1.370751 1.463881 0.000000 5.996306 7.813900 5.282664 3.677065 5.459257 5.391510 6.891994 4.573672 5.553317 7.673445 3.095739 1.430162 2.551317 0.000000 7.859064 7.595116 5.046901 3.752219 6.203908 6.677573 7.410248 4.936333 7.071181 7.908888 3.789134 1.422717 2.484637 2.439524 0.000000 8.384727 9.707529 7.126502 1.397557 7.753824 7.815218 9.127715 6.697584 7.964146 9.791671 5.293495 2.854240 4.317144 2.444659 2.437903 0.000000 7.075497 9.172608 6.622491 2.380906 6.852942 6.712896 8.289948 5.966938 6.782505 9.062863 4.492773 2.466325 3.826404 1.399824 2.815257 1.422293 0.000000 8.730541 8.996669 6.446393 2.495144 7.475301 7.801582 8.739826 6.263106 8.091234 9.275623 5.011543 2.476938 3.795283 2.831788 1.409305 1.417732 2.459318 0.000000 10.787647 11.872010 9.316408 1.467326 10.154339 10.265333 11.492208 9.032438 10.397362 12.086380 7.679545 5.162544 6.587460 4.896083 4.302328 2.453268 3.728768 2.894321 0.000000 2.596321 5.196903 3.952861 8.295195 2.135021 1.102082 3.420759 2.715563 2.169924 4.267338 2.636370 4.766943 3.920216 4.675978 6.133982 7.088581 5.947981 7.169741 9.527716 0.000000 2.600867 4.724030 4.378640 10.031214 2.111272 1.104349 2.622173 3.361781 2.162523 3.456534 3.945718 6.344393 5.291235 6.381393 7.670186 8.801017 7.679867 8.798095 11.246090 1.766926 0.000000 5.128304 2.559765 2.681781 10.611010 2.131336 3.305150 1.107204 2.713948 3.770312 2.161442 4.085688 6.443858 5.044059 7.110222 7.422597 9.244645 8.493456 8.769622 11.553014 4.205508 3.573401 0.000000 4.111682 3.394425 3.831470 11.130118 2.091642 2.506305 1.104806 3.354761 3.079192 2.190427 4.549551 7.087270 5.774013 7.477811 8.254861 9.806222 8.858062 9.538728 12.214382 3.533345 2.249867 1.792311 0.000000 2.140774 5.994328 4.350577 8.274166 2.781493 2.185187 3.812874 3.218690 1.110350 5.236304 3.046393 4.941690 4.214544 4.769165 6.280945 7.113659 5.966482 7.250654 9.515960 2.531763 3.087157 4.017528 3.797281 0.000000 2.141460 5.590106 4.760608 10.048038 2.772576 2.187280 3.113337 3.800674 1.110905 4.592183 4.258407 6.509586 5.543479 6.482152 7.822136 8.855455 7.726831 8.898961 11.271369 3.092959 2.513775 3.354950 2.628105 1.802175 0.000000 6.292641 2.052554 4.107980 12.252291 3.457472 4.310696 2.178267 4.250247 5.303284 1.105951 5.666852 8.054258 6.627540 8.727898 9.005750 10.878948 10.121194 10.374449 13.184507 5.061871 3.931872 2.644023 2.364733 5.926470 4.981327 0.000000 5.696800 2.137923 3.368447 10.904974 2.678074 3.452135 2.185545 3.297730 4.806467 1.113602 4.525629 6.808094 5.457072 7.434263 7.781631 9.556128 8.795237 9.103869 11.850571 3.872956 3.172784 3.057597 2.681689 5.366884 4.876340 1.797398 0.000000 3.714412 5.571446 3.382371 6.520579 2.709638 2.579178 4.184850 2.235222 2.962197 5.121407 1.094140 2.834981 2.148345 2.844014 4.232149 5.249892 4.205793 5.263291 7.698350 2.061241 3.615698 4.555536 4.665000 2.440882 3.871963 6.102453 4.941429 0.000000 6.619338 4.956982 2.411040 6.274574 3.979470 4.869819 4.963044 2.595460 5.519809 5.353690 2.094840 2.192168 1.099915 3.506502 2.658656 4.886591 4.658403 4.067070 6.955833 4.630645 5.788171 4.930559 5.920076 4.944579 6.071736 6.436619 5.364481 3.085641 0.000000 4.975212 7.612200 5.208109 4.533229 4.917911 4.604087 6.391339 4.277491 4.675139 7.275424 2.825417 2.193627 2.802329 1.095419 3.439763 3.430149 2.152646 3.927088 5.848772 3.851364 5.565459 6.701147 6.846393 3.950351 5.664344 8.282175 7.008306 2.208660 3.883861 0.000000 8.403360 7.188467 4.754012 4.652417 6.283283 6.978412 7.336502 4.927669 7.473443 7.695045 4.047096 2.175722 2.676902 3.434679 1.096710 3.429357 3.911967 2.166467 4.959182 6.541658 7.941448 7.262806 8.271318 6.726307 8.127504 8.779827 7.635488 4.721164 2.378955 4.350527 0.000000 7.087522 9.955423 7.454517 2.555217 7.410696 7.066132 8.878272 6.674738 7.010350 9.720566 5.192359 3.466058 4.728884 2.181901 3.909099 2.167784 1.094164 3.438874 4.020042 6.256171 7.986212 9.137159 9.341694 6.224226 7.992254 10.748891 9.413430 4.703917 5.640027 2.499559 5.005781 0.000000 9.798146 9.625180 7.136900 2.791116 8.371706 8.792969 9.572099 7.102121 9.112446 10.028615 5.941970 3.458767 4.653507 3.925403 2.169017 2.194273 3.458835 1.093720 2.596011 8.186176 9.784160 9.547482 10.422050 8.264575 9.885104 11.126370 9.879822 6.284849 4.727675 5.020751 2.483224 4.350260 0.000000 0.989320 7.684624 6.542587 9.701667 4.506350 3.276045 5.255380 5.351038 2.031650 6.593485 5.201259 6.947295 6.410658 6.409504 8.342218 8.721650 7.396554 9.142684 11.073878 3.526863 3.508674 5.680573 4.743651 2.440283 2.412237 7.023615 6.573030 4.350406 7.237339 5.385255 8.926573 7.324944 10.210323 0.000000 6.680572 1.008662 1.746930 10.168490 2.954665 4.379571 2.521653 2.652168 5.400115 1.985625 4.009885 5.945739 4.498480 6.946122 6.624119 8.772553 8.288743 8.030087 10.913793 4.828058 4.682085 2.461260 3.578766 5.506234 5.386816 2.855195 2.522230 4.864436 3.975508 6.820823 6.204888 9.109843 8.648849 7.419454 0.000000 11.095865 11.687430 9.233994 2.133501 10.195527 10.376022 11.507435 9.030830 10.667309 11.964446 7.733532 5.216158 6.579811 5.127797 4.230672 2.777322 4.097575 2.882674 1.106852 9.606745 11.318500 11.608161 12.280312 9.846526 11.556392 13.069809 11.674433 7.842360 6.847788 6.121095 4.755963 4.516007 2.394084 11.470190 10.744877 0.000000 11.463203 12.910025 10.346817 2.049189 11.079751 11.100676 12.447272 10.004907 11.172805 13.075781 8.616989 6.137728 7.584240 5.711669 5.366053 3.325942 4.429597 3.965005 1.099415 10.331427 12.069161 12.529731 13.129706 10.290085 12.068762 14.170602 12.815676 8.550131 8.008029 6.582169 6.054486 4.478598 3.690103 11.701855 11.958529 1.804907 0.000000 10.984505 11.802240 9.210514 2.133689 10.195244 10.415383 11.471720 9.022133 10.481360 12.101593 7.729964 5.215984 6.578724 5.129563 4.229115 2.777419 4.099868 2.880308 1.106916 9.771163 11.439339 11.426147 12.225480 9.541548 11.281141 13.192461 11.964150 7.837257 6.846355 6.124426 4.753308 4.520303 2.388875 11.234292 10.817941 1.810646 1.804989 0.000000 0.6568631 0.1295320 0.1098730 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= 218 218 219 219 219 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9493 LenP2D= 29931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.41D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -898.960418732456 -898.928099164866 0.032319567590 -899.194993464176 -0.266894299310 -899.217968226917 -0.022974762740 -899.322702476567 -0.104734249651 -899.326188522318 -0.003486045750 -899.326548948689 -0.000360426372 -899.326759634373 -0.000210685684 -899.326770527930 -0.000010893556 -899.326798598700 -0.000028070770 -899.326798419463 0.000000179237 -899.326798874223 -0.000000454760 -899.326798933098 -0.000000058875 -899.326798956140 -0.000000023042 -899.326798958789 -0.000000002648 -899.326798958894 -0.000000000106 -899.326798958933 -0.000000000039 -899.326798958896 0.000000000037 -899.326798959 18 8.963874767900e+02 -4.860780977612e+03 1.685544017178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03746826e-01 8.46318173e-01 -8.23804414e-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 8 8 8 8 7 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 -0.004043992 0.017058253 0.025775646 -0.012117106 -0.013342545 0.024927608 0.018381549 -0.053193901 -0.022203675 -0.013907925 0.030426730 0.009661319 0.000769004 0.001150507 -0.004869082 -0.006980159 -0.003190919 0.006527398 0.004076542 0.000594976 -0.008460012 -0.015525252 0.048861224 0.019360491 0.003018387 -0.006604369 -0.010857381 0.008898235 0.005174954 0.000075516 0.022584548 0.002910501 -0.000485728 0.047410865 -0.014115264 -0.005215901 -0.024193653 -0.005455159 0.001492386 -0.019536736 0.022638583 0.006809934 -0.014208562 -0.006751429 0.000784516 0.000355330 -0.013545104 -0.004981786 0.004828640 0.017944292 0.004895475 0.006240174 -0.022237411 -0.007441615 -0.020762651 0.000039234 0.000316241 -0.005539759 0.001416017 0.001191539 0.005569747 0.001999139 0.002010892 -0.000211029 -0.004478417 -0.005408465 0.004563712 0.006682050 -0.000921743 -0.007397161 -0.010334364 -0.007460004 0.010064692 -0.008219248 -0.006773713 0.014686656 0.003199006 -0.002823716 -0.001943942 0.002247263 0.005813020 -0.003781641 0.009614257 0.001154961 0.005791720 -0.006325540 -0.002579146 0.006492772 0.000451245 0.000749474 0.003757067 -0.004820160 -0.001371253 -0.004320590 0.004390034 0.001772951 -0.007080439 0.000195228 0.000004230 -0.000438526 0.015719209 -0.006012430 -0.007259512 -0.010520570 -0.012509709 0.002013813 -0.008811809 0.001286871 -0.002256211 0.005803958 0.001818693 0.002001396 -0.006570450 -0.006053803 0.053193901 0.012826351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.361969322773 -899.361984301229 -0.000014978456 -899.361984216610 0.000000084620 -899.361984383696 -0.000000167087 -899.361984395400 -0.000000011703 -899.361984405258 -0.000000009858 -899.361984405374 -0.000000000116 -899.361984405413 -0.000000000039 -899.361984405389 0.000000000025 -899.361984405 9 8.950391832857e+02 -4.797807835379e+03 1.654615678124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808701 -18.776867 -18.732911 -18.710340 -14.040466 -10.002732 -9.981147 -9.962895 -9.962478 -9.947776 -9.935043 -9.928231 -9.925079 -9.922227 -9.921631 -9.921017 -9.920560 -9.917613 -9.912393 -0.984368 -0.946337 -0.942332 -0.884694 -0.857573 -0.793416 -0.734393 -0.702026 -0.697512 -0.688678 -0.666907 -0.644757 -0.595867 -0.580338 -0.568675 -0.556806 -0.521912 -0.498438 -0.492303 -0.473548 -0.467641 -0.441616 -0.434318 -0.432622 -0.427779 -0.425820 -0.415681 -0.409350 -0.394784 -0.390240 -0.386283 -0.378911 -0.365052 -0.356880 -0.352840 -0.346147 -0.345664 -0.335781 -0.325597 -0.324910 -0.314022 -0.305335 -0.298609 -0.292231 -0.256273 -0.250610 -0.241805 -0.236477 -0.215390 -0.200190 -0.196484 -0.181021 -0.093934 -0.051511 -0.017310 0.016295 0.030877 0.035805 0.067161 0.078894 0.080556 0.084898 0.089873 0.093743 0.100327 0.103891 0.111171 0.122326 0.126518 0.131072 0.140189 0.141043 0.149751 0.153154 0.157548 0.162170 0.168145 0.170957 0.179991 0.185400 0.189956 0.197932 0.208090 0.213672 0.219822 0.220801 0.236991 0.248236 0.250191 0.257504 0.262262 0.267053 0.275445 0.281515 0.284777 0.287075 0.295466 0.297859 0.311498 0.316127 0.318755 0.327618 0.333021 0.342022 0.347156 0.351038 0.356296 0.364214 0.374069 0.377772 0.382544 0.387837 0.395001 0.398425 0.401469 0.406819 0.417483 0.421508 0.427264 0.431741 0.456988 0.464521 0.470677 0.472219 0.487497 0.494207 0.498173 0.522429 0.539418 0.560097 0.581940 0.596349 0.600620 0.636383 0.641565 0.651826 0.663136 0.677087 0.704456 0.715554 0.727281 0.733432 0.765483 0.768110 0.782419 0.796520 0.807170 0.834901 0.851981 0.861675 0.876391 0.883800 0.895780 0.905301 0.927806 0.940685 0.950262 0.953301 0.963720 0.979374 0.998102 1.014564 1.031840 1.033721 1.034468 1.051204 1.064113 1.067468 1.079145 1.087577 1.102223 1.124430 1.135404 1.147343 1.169242 1.183990 1.210038 1.213547 1.234002 1.272170 1.330904 1.349587 1.381755 1.447680 1.482668 1.508626 1.625388 1.695492 1.720565 1.768867 22.268594 22.452856 22.471366 22.497763 22.499910 22.510463 22.559308 22.579702 22.584582 22.621071 22.659029 22.715182 22.759679 22.784872 31.522097 41.457717 41.541086 41.545850 41.572004 29.116390 29.119199 29.117742 29.118417 22.046325 15.957745 15.957000 15.958255 15.959982 15.957558 15.958051 15.960223 15.954578 15.954457 15.954620 15.953748 15.954255 15.954232 15.953181 2.545122 2.368748 2.534243 2.516002 2.103679 1.531110 1.620714 1.599838 1.633194 1.699284 1.646930 1.662615 1.709127 1.568585 1.432967 1.622684 1.439199 1.337811 1.477073 1.320913 1.435543 1.470572 1.309705 1.453422 1.457766 1.173172 1.302888 1.433435 1.410071 1.272108 1.391127 1.388875 1.453405 1.158640 1.444056 1.370765 1.448376 1.496972 1.515000 1.458211 1.602030 1.440619 2.058489 1.984026 2.113577 1.528517 1.177197 2.167863 2.188827 2.312196 1.629856 2.196484 1.624731 1.376769 1.821432 1.493372 1.907711 1.807442 1.256160 1.354523 1.189398 1.500190 1.373883 1.373542 1.568012 1.476237 1.568424 1.379008 1.692693 1.295095 1.636195 1.385215 1.462198 1.395508 1.185399 1.419298 1.609086 1.418995 1.491279 1.696934 1.610562 1.534687 1.497821 1.422935 1.107847 1.381256 1.348048 1.414136 1.889157 1.786873 1.515362 1.424247 1.829282 1.684313 1.377285 1.882901 1.338798 1.498325 1.542034 1.461619 1.425869 1.653713 1.902560 2.048553 1.939271 1.707067 1.777593 1.692469 1.899744 1.968169 1.937511 2.167248 1.753965 1.830566 2.315937 1.818282 1.694712 2.234039 1.946304 2.187590 2.386471 2.035669 1.693920 2.155388 2.075923 2.140931 1.750140 1.725196 2.021888 2.615836 2.645404 2.547844 2.425934 2.489153 2.530656 2.212631 2.548913 2.382670 2.592296 2.230827 2.416356 2.615927 2.424097 2.769760 2.405549 2.521400 2.603822 2.738760 2.900000 2.924466 2.933977 2.938567 2.873064 2.834199 2.876232 2.862692 2.798685 2.850444 2.903877 2.828057 2.743057 2.733220 2.932976 2.777637 2.681474 2.797225 2.726887 2.615606 2.809215 2.739455 2.791796 2.763495 2.760137 2.790260 2.913262 2.779541 2.824472 2.928162 2.773814 2.781953 2.756833 2.995529 2.962723 2.910614 2.975257 3.859856 4.551932 4.991570 5.102923 5.370871 57.410424 57.406446 57.407642 57.408454 57.391185 57.407016 57.407133 57.391523 57.383240 57.383793 57.393218 57.398767 57.392779 57.387797 80.072168 105.852748 105.841851 105.849827 105.844510 8.950391832857D+02 PT4763S Fri May 5 15:17:34 2017 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 O O O O N 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 -0.426731 -0.396350 -0.266637 -0.233058 -0.111597 -0.420285 -0.463538 0.198705 -0.344721 -0.310941 -0.323037 0.499805 -0.291495 -0.365769 -0.439801 0.349872 -0.387934 -0.392486 -0.564983 0.261675 0.244028 0.260485 0.207729 0.215917 0.197132 0.196887 0.211799 0.233719 0.262244 0.242248 0.246109 0.253093 0.252237 0.351637 0.352444 0.225397 0.251361 0.224841 0.00000 -10.00273 -9.98115 -9.96290 -9.96248 -9.94778 -9.93504 -9.92823 -9.92508 -9.92223 -9.92163 -9.92102 -9.92056 -9.91761 -9.91239 -0.98437 -0.94634 -0.94233 -0.88469 -0.85757 -0.79342 -0.73439 -0.70203 -0.69751 -0.68868 -0.66691 -0.64476 -0.59587 -0.58034 -0.56868 -0.55681 -0.52191 -0.49844 -0.49230 -0.47355 -0.46764 -0.44162 -0.43432 -0.43262 -0.42778 -0.42582 -0.41568 -0.40935 -0.39478 -0.39024 -0.38628 -0.37891 -0.36505 -0.35688 -0.35284 -0.34615 -0.34566 -0.33578 -0.32560 -0.32491 -0.31402 -0.30533 -0.29861 -0.29223 -0.25627 -0.25061 -0.24180 -0.23648 -0.21539 -0.20019 -0.19648 -0.18102 -0.09393 -0.05151 -0.01731 0.01630 0.03088 0.03581 0.06716 0.07889 0.08056 0.08490 0.08987 0.09374 0.10033 0.10389 0.11117 0.12233 0.12652 0.13107 0.14019 0.14104 0.14975 0.15315 0.15755 0.16217 0.16814 0.17096 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13236 0.85951 0.94465 0.91583 1.35933 0.95400 1.12258 0.53227 0.21192 0.41431 1.13232 0.85953 0.94269 0.90017 1.11362 1.04214 1.29260 0.31343 0.35041 0.50146 1.13245 0.85930 0.95900 0.88298 1.29473 1.02200 1.07820 0.47852 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0.77885 0.32127 0.77769 0.94310 0.80046 -0.05850 -0.06607 0.19153 1.17435 0.81407 0.74921 0.55361 0.91392 0.92976 0.78357 0.03896 0.16091 0.24316 1.17431 0.81410 0.74420 0.54383 0.93241 0.90433 0.80386 0.08912 0.08438 0.27773 1.17435 0.81431 0.74886 0.68944 0.81305 0.85767 0.96438 0.13958 0.14962 0.18530 0.51389 0.23957 0.51237 0.23607 0.50727 0.23058 0.51538 0.28785 0.51535 0.26847 0.51487 0.28233 0.51608 0.27924 0.51219 0.30593 0.51803 0.26023 0.50840 0.21798 0.51729 0.25346 0.51480 0.24733 0.51111 0.23550 0.51506 0.24012 0.48779 0.15953 0.45780 0.17046 0.51131 0.26267 0.51259 0.23822 0.51136 0.26329 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 O O O O N 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 -0.446763 -0.448374 -0.356102 -0.257908 -0.145609 -0.426149 -0.420448 0.277434 -0.317052 -0.287241 -0.335354 0.494778 -0.284211 -0.357269 -0.394788 0.323164 -0.361514 -0.368261 -0.536564 0.246542 0.251559 0.262152 0.196768 0.216181 0.202809 0.204679 0.181880 0.221746 0.273624 0.229246 0.237862 0.253382 0.244824 0.352674 0.371740 0.226019 0.249194 0.225350 0.00000 -1.81533303e+00 1.82016459e+00 -6.43790072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6141 4.6264 -1.6364 6.7358 -92.4149 -120.4763 -115.4921 34.8188 -4.0090 -5.6334 17.0462 -11.0152 -6.0310 34.8188 -4.0090 -5.6334 -254.1957 72.4273 -4.3612 -86.4805 45.5718 -29.4649 4.6100 7.8630 -40.0423 -21.0560 -8311.1197 -1789.9713 -230.3168 878.1682 -45.3956 342.5177 -102.2549 -30.3922 19.5705 -2290.2548 -1712.1921 -340.4536 -25.8833 -140.0750 31.7979 0 -899.3619844 3.428E-9 1.133E-5 12.6734084,-8.1895195,-4.4838889,25.8869036,-2.9806032,-4.188284 C01 [X(C14H19N1O4)] -1.815333 1.8201646 -0.6437901 @ -0.000017983 0.000001184 -0.000013493 -0.000028297 -0.000013058 0.000012109 0.000006762 -0.000009233 0.000007472 -0.000008384 0.000003637 -0.000004226 -0.000006023 0.000005393 0.000043320 0.000008442 -0.000011549 -0.000021315 0.000015467 0.000009943 -0.000038983 -0.000008380 0.000012889 -0.000019540 -0.000002317 -0.000000554 -0.000011895 0.000019755 0.000011895 0.000033387 -0.000000161 -0.000008541 0.000001980 -0.000033835 -0.000003434 0.000001777 0.000017885 0.000003353 0.000003003 0.000021099 -0.000002590 -0.000003550 0.000017731 -0.000003908 0.000001052 0.000026397 -0.000007509 0.000001077 -0.000008936 -0.000004806 -0.000000725 -0.000019620 0.000011398 0.000003433 0.000005310 -0.000022574 -0.000001435 0.000008010 0.000009683 0.000001942 -0.000000676 0.000007921 -0.000002671 -0.000007839 0.000006027 0.000004723 -0.000003239 0.000000157 0.000008674 0.000002426 0.000003123 0.000001080 -0.000002494 0.000003098 -0.000001692 -0.000005723 0.000004142 -0.000002547 -0.000003905 -0.000004283 -0.000010967 -0.000007337 -0.000005744 0.000000590 -0.000001013 -0.000000764 0.000002242 -0.000004713 -0.000000739 -0.000003991 0.000002566 0.000001816 0.000004642 -0.000003015 -0.000001558 -0.000004626 0.000006143 -0.000003147 0.000004174 0.000009673 -0.000007773 -0.000000988 0.000015657 0.000006376 -0.000000506 -0.000002290 0.000007878 0.000002784 -0.000005215 -0.000003396 0.000000457 -0.000001931 0.000005247 0.000003232 246.15409999999986 AuxInfo=1/0/N:19,14,15,13,17,18,11,6,7,9,10,12,16,8,5,1,2,3,4/E:(2,3)(5,6)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38OOO1ONCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s2s7;s8;;s11s12;s12;s12;s4;s14s16;s15s16;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s15;s17;s18;s1;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000035436 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,14,15,13,17,18,11,6,7,9,10,12,16,8,5,1,2,3,4/E:(2,3)(5,6)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38OOO1ONCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s2s7;s8;;s11s12;s12;s12;s4;s14s16;s15s16;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s15;s17;s18;s1;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30197.inp" -scrdir="/scratch/" chk=000035436-Freq.chk nprocshared=8 mem=31GB #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 000035436 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000078 0.000019 0.084709 0.021226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.697780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.7910156589 228 532 228 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 38 38 38 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 0 246.15409999999986 AuxInfo=1/0/N:19,14,15,13,17,18,11,6,7,9,10,12,16,8,5,1,2,3,4/E:(2,3)(5,6)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38OOO1ONCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s2s7;s8;;s11s12;s12;s12;s4;s14s16;s15s16;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s15;s17;s18;s1;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.931585 0.000000 5.853681 2.695800 0.000000 9.432266 11.101329 8.523711 0.000000 3.737172 3.335511 2.323249 9.091309 0.000000 2.393124 4.651881 3.695489 9.061918 1.477669 0.000000 4.566703 2.505372 2.765930 10.485665 1.491331 2.537110 0.000000 4.633235 3.399163 1.288973 8.073484 1.392067 2.532619 2.481111 0.000000 1.468914 5.716819 4.542372 9.135838 2.511124 1.540230 3.349180 3.393304 0.000000 5.812397 1.453392 3.072189 11.167474 2.574247 3.616554 1.553599 3.206306 4.736207 0.000000 4.543136 4.817441 2.414905 6.649659 2.477454 2.938791 3.839551 1.483646 3.541317 4.618644 0.000000 6.444632 6.875638 4.284536 4.248192 5.018829 5.338104 6.332397 3.871224 5.703263 6.966739 2.544286 0.000000 5.813840 5.426173 2.827069 5.711930 3.720373 4.305558 4.946944 2.468050 4.849940 5.540796 1.370751 1.463881 0.000000 5.996306 7.813899 5.282664 3.677065 5.459257 5.391511 6.891995 4.573672 5.553317 7.673445 3.095739 1.430162 2.551317 0.000000 7.859064 7.595116 5.046900 3.752218 6.203908 6.677574 7.410248 4.936334 7.071181 7.908888 3.789134 1.422717 2.484638 2.439524 0.000000 8.384727 9.707529 7.126502 1.397557 7.753825 7.815219 9.127716 6.697584 7.964146 9.791671 5.293495 2.854241 4.317145 2.444659 2.437903 0.000000 7.075498 9.172608 6.622491 2.380905 6.852943 6.712897 8.289949 5.966938 6.782506 9.062864 4.492774 2.466325 3.826404 1.399825 2.815256 1.422293 0.000000 8.730541 8.996669 6.446392 2.495143 7.475302 7.801583 8.739827 6.263106 8.091235 9.275623 5.011543 2.476938 3.795283 2.831788 1.409305 1.417732 2.459318 0.000000 10.787647 11.872009 9.316407 1.467326 10.154339 10.265333 11.492208 9.032439 10.397361 12.086380 7.679545 5.162543 6.587460 4.896083 4.302328 2.453268 3.728767 2.894321 0.000000 2.596321 5.196903 3.952861 8.295195 2.135021 1.102082 3.420759 2.715563 2.169923 4.267338 2.636371 4.766944 3.920216 4.675978 6.133983 7.088581 5.947982 7.169742 9.527716 0.000000 2.600866 4.724030 4.378640 10.031213 2.111272 1.104348 2.622173 3.361780 2.162522 3.456534 3.945718 6.344393 5.291235 6.381393 7.670186 8.801017 7.679867 8.798095 11.246089 1.766925 0.000000 5.128304 2.559766 2.681782 10.611010 2.131336 3.305150 1.107204 2.713948 3.770311 2.161442 4.085687 6.443858 5.044058 7.110222 7.422597 9.244645 8.493456 8.769622 11.553013 4.205508 3.573400 0.000000 4.111681 3.394425 3.831470 11.130117 2.091641 2.506305 1.104806 3.354760 3.079191 2.190427 4.549551 7.087270 5.774012 7.477810 8.254861 9.806222 8.858062 9.538728 12.214382 3.533344 2.249867 1.792311 0.000000 2.140775 5.994328 4.350577 8.274166 2.781494 2.185187 3.812874 3.218689 1.110351 5.236305 3.046393 4.941690 4.214544 4.769165 6.280944 7.113659 5.966482 7.250654 9.515959 2.531762 3.087156 4.017527 3.797281 0.000000 2.141459 5.590106 4.760608 10.048038 2.772576 2.187280 3.113338 3.800673 1.110904 4.592183 4.258407 6.509586 5.543478 6.482151 7.822136 8.855455 7.726831 8.898961 11.271369 3.092958 2.513774 3.354949 2.628105 1.802175 0.000000 6.292641 2.052553 4.107980 12.252290 3.457471 4.310696 2.178266 4.250246 5.303283 1.105951 5.666851 8.054258 6.627540 8.727897 9.005750 10.878948 10.121194 10.374449 13.184506 5.061871 3.931873 2.644024 2.364733 5.926470 4.981327 0.000000 5.696799 2.137923 3.368448 10.904974 2.678074 3.452135 2.185545 3.297730 4.806467 1.113603 4.525628 6.808094 5.457072 7.434262 7.781631 9.556129 8.795238 9.103869 11.850571 3.872956 3.172784 3.057598 2.681690 5.366884 4.876340 1.797398 0.000000 3.714412 5.571446 3.382371 6.520579 2.709638 2.579178 4.184850 2.235222 2.962197 5.121407 1.094140 2.834982 2.148346 2.844014 4.232149 5.249893 4.205793 5.263291 7.698349 2.061241 3.615697 4.555535 4.664999 2.440882 3.871963 6.102452 4.941429 0.000000 6.619338 4.956981 2.411039 6.274574 3.979470 4.869819 4.963043 2.595460 5.519808 5.353690 2.094839 2.192168 1.099915 3.506502 2.658657 4.886592 4.658403 4.067071 6.955833 4.630645 5.788170 4.930559 5.920075 4.944579 6.071736 6.436618 5.364480 3.085641 0.000000 4.975212 7.612200 5.208109 4.533228 4.917911 4.604087 6.391340 4.277491 4.675139 7.275424 2.825417 2.193627 2.802329 1.095419 3.439763 3.430149 2.152646 3.927088 5.848772 3.851365 5.565459 6.701147 6.846393 3.950351 5.664344 8.282175 7.008305 2.208660 3.883861 0.000000 8.403360 7.188467 4.754012 4.652416 6.283283 6.978413 7.336502 4.927669 7.473443 7.695045 4.047096 2.175722 2.676902 3.434678 1.096710 3.429356 3.911966 2.166467 4.959181 6.541658 7.941447 7.262806 8.271318 6.726307 8.127504 8.779826 7.635488 4.721164 2.378956 4.350527 0.000000 7.087522 9.955423 7.454517 2.555217 7.410696 7.066133 8.878272 6.674738 7.010350 9.720567 5.192359 3.466058 4.728884 2.181901 3.909099 2.167784 1.094164 3.438873 4.020041 6.256172 7.986212 9.137158 9.341694 6.224226 7.992254 10.748891 9.413430 4.703917 5.640027 2.499559 5.005780 0.000000 9.798146 9.625180 7.136900 2.791115 8.371706 8.792970 9.572099 7.102122 9.112446 10.028615 5.941970 3.458767 4.653507 3.925403 2.169017 2.194272 3.458834 1.093719 2.596010 8.186177 9.784160 9.547482 10.422050 8.264574 9.885104 11.126370 9.879823 6.284850 4.727676 5.020751 2.483225 4.350259 0.000000 0.989321 7.684624 6.542587 9.701667 4.506351 3.276045 5.255380 5.351037 2.031650 6.593485 5.201259 6.947295 6.410658 6.409504 8.342218 8.721650 7.396555 9.142684 11.073878 3.526863 3.508673 5.680573 4.743651 2.440283 2.412236 7.023615 6.573030 4.350406 7.237338 5.385255 8.926573 7.324944 10.210322 0.000000 6.680572 1.008662 1.746930 10.168489 2.954664 4.379571 2.521652 2.652167 5.400114 1.985625 4.009884 5.945738 4.498479 6.946121 6.624119 8.772553 8.288743 8.030087 10.913792 4.828058 4.682085 2.461260 3.578765 5.506234 5.386816 2.855194 2.522230 4.864436 3.975507 6.820823 6.204888 9.109843 8.648849 7.419454 0.000000 11.095865 11.687429 9.233994 2.133500 10.195527 10.376022 11.507436 9.030830 10.667308 11.964447 7.733532 5.216158 6.579811 5.127796 4.230672 2.777322 4.097574 2.882673 1.106852 9.606745 11.318499 11.608161 12.280312 9.846525 11.556392 13.069809 11.674433 7.842360 6.847789 6.121094 4.755963 4.516006 2.394084 11.470189 10.744877 0.000000 11.463203 12.910025 10.346816 2.049190 11.079752 11.100676 12.447273 10.004907 11.172805 13.075782 8.616989 6.137728 7.584240 5.711670 5.366053 3.325942 4.429597 3.965005 1.099415 10.331428 12.069160 12.529731 13.129706 10.290085 12.068762 14.170602 12.815676 8.550131 8.008030 6.582169 6.054486 4.478599 3.690102 11.701856 11.958528 1.804907 0.000000 10.984505 11.802240 9.210514 2.133690 10.195245 10.415384 11.471721 9.022134 10.481360 12.101594 7.729965 5.215984 6.578725 5.129564 4.229115 2.777418 4.099867 2.880308 1.106916 9.771163 11.439339 11.426147 12.225480 9.541548 11.281142 13.192461 11.964151 7.837258 6.846356 6.124426 4.753309 4.520303 2.388874 11.234293 10.817941 1.810646 1.804988 0.000000 C14H19NO4 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 0 246.15409999999986 AuxInfo=1/0/N:19,14,15,13,17,18,11,6,7,9,10,12,16,8,5,1,2,3,4/E:(2,3)(5,6)(8,9)(10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38OOO1ONCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s2s7;s8;;s11s12;s12;s12;s4;s14s16;s15s16;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s15;s17;s18;s1;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6568632 0.1295320 0.1098730 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= 11628 NPrTT= 59109 LenC2= 9493 LenP2D= 29931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.41D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.024859971063 -898.933093609927 0.091766361135 -899.236095428623 -0.303001818696 -899.304340089840 -0.068244661216 -899.355579755308 -0.051239665468 -899.361602859524 -0.006023104216 -899.361881155020 -0.000278295496 -899.361956393136 -0.000075238116 -899.361976012595 -0.000019619460 -899.361977839208 -0.000001826612 -899.361977512804 0.000000326404 -899.361978098112 -0.000000585308 -899.361978143209 -0.000000045097 -899.361978180022 -0.000000036812 -899.361978183473 -0.000000003452 -899.361978183661 -0.000000000188 -899.361978183688 -0.000000000027 -899.361978184 17 8.950392446384e+02 -4.797808012133e+03 1.654615773652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957201. IVT= 178150 IEndB= 178150 NGot= 4160749568 MDV= 3819796748 LenX= 3819796748 LenY= 3819744323 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790315. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.08D+03 2.83D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.83D+02 4.20D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.02D+00 9.58D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.86D-04 1.99D-03. 71 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.50D-08 2.92D-05. 8 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 5.88D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.32D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 537 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.134 2.300 175.319 0.923 9.497 97.734 618.616 7.361 343.257 0.315 38.582 156.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1809.400S Fri May 5 15:21:49 2017 -18.80870 -18.77687 -18.73291 -18.71034 -14.04046 -10.00273 -9.98115 -9.96289 -9.96248 -9.94778 -9.93504 -9.92823 -9.92508 -9.92222 -9.92163 -9.92102 -9.92056 -9.91761 -9.91239 -0.98437 -0.94634 -0.94233 -0.88469 -0.85757 -0.79341 -0.73439 -0.70203 -0.69751 -0.68868 -0.66691 -0.64476 -0.59587 -0.58034 -0.56867 -0.55681 -0.52191 -0.49844 -0.49230 -0.47355 -0.46764 -0.44162 -0.43432 -0.43262 -0.42778 -0.42582 -0.41568 -0.40935 -0.39478 -0.39024 -0.38628 -0.37891 -0.36505 -0.35688 -0.35284 -0.34615 -0.34566 -0.33578 -0.32560 -0.32491 -0.31402 -0.30533 -0.29861 -0.29223 -0.25627 -0.25061 -0.24180 -0.23648 -0.21539 -0.20019 -0.19648 -0.18102 -0.09393 -0.05151 -0.01731 0.01630 0.03088 0.03580 0.06716 0.07890 0.08056 0.08490 0.08988 0.09375 0.10033 0.10389 0.11117 0.12233 0.12652 0.13107 0.14019 0.14104 0.14975 0.15316 0.15755 0.16217 0.16815 0.17096 0.17999 0.18540 0.18996 0.19794 0.20809 0.21367 0.21982 0.22080 0.23699 0.24824 0.25019 0.25751 0.26226 0.26706 0.27545 0.28152 0.28478 0.28708 0.29548 0.29787 0.31150 0.31614 0.31876 0.32762 0.33303 0.34203 0.34716 0.35104 0.35630 0.36422 0.37407 0.37778 0.38255 0.38784 0.39500 0.39842 0.40148 0.40682 0.41749 0.42151 0.42726 0.43174 0.45699 0.46452 0.47068 0.47223 0.48749 0.49421 0.49818 0.52242 0.53942 0.56010 0.58194 0.59635 0.60062 0.63638 0.64157 0.65184 0.66314 0.67709 0.70446 0.71555 0.72728 0.73343 0.76548 0.76811 0.78242 0.79651 0.80717 0.83490 0.85198 0.86168 0.87638 0.88380 0.89578 0.90530 0.92781 0.94069 0.95026 0.95330 0.96373 0.97937 0.99810 1.01457 1.03184 1.03373 1.03448 1.05121 1.06411 1.06747 1.07914 1.08758 1.10222 1.12443 1.13540 1.14734 1.16924 1.18399 1.21004 1.21355 1.23400 1.27217 1.33090 1.34959 1.38176 1.44768 1.48267 1.50862 1.62539 1.69549 1.72057 1.76886 22.26859 22.45286 22.47137 22.49776 22.49991 22.51046 22.55931 22.57970 22.58458 22.62107 22.65903 22.71518 22.75968 22.78487 31.52210 41.45772 41.54109 41.54585 41.57200 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 O O O O N 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 -0.446763 -0.448371 -0.356107 -0.257908 -0.145620 -0.426128 -0.420370 0.277435 -0.317059 -0.287279 -0.335355 0.494798 -0.284226 -0.357261 -0.394802 0.323170 -0.361529 -0.368263 -0.536572 0.246545 0.251541 0.262139 0.196750 0.216178 0.202808 0.204681 0.181881 0.221750 0.273634 0.229241 0.237867 0.253385 0.244825 0.352675 0.371741 0.226022 0.249195 0.225351 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 O N C C C C C C C C C C C C C C -0.094089 -0.076630 -0.356107 -0.257908 -0.145620 0.071957 0.038519 0.277435 0.101928 0.099283 -0.113605 0.494798 -0.010592 -0.128020 -0.156935 0.323170 -0.108144 -0.123439 0.163997 0.00000 -1.82936806e+00 1.82676941e+00 -5.82397342e-01 3.57134006e+02 2.29979302e+00 1.75319401e+02 9.23253004e-01 9.49687403e+00 9.77342939e+01 -8.2620 -0.0007 -0.0004 0.0002 2.4197 5.6525 22.3158 31.3503 36.8648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6689 31.3242 36.8448 42.3578 67.3297 72.9667 105.6445 115.0022 120.4380 143.0036 167.4837 188.1328 197.2546 237.6685 241.3119 252.9220 265.0589 284.4346 306.6326 347.5347 374.2361 391.0323 418.1519 431.5423 462.9144 480.1188 515.7381 532.4561 545.1692 633.0330 661.1441 684.4196 726.1451 738.0554 743.5601 787.6573 814.1492 819.4106 833.5363 853.6817 861.6911 870.7890 928.0445 946.7224 966.8125 979.2156 983.7093 997.8201 999.2742 1008.8370 1025.8479 1037.3481 1059.4921 1110.8708 1112.6312 1114.6901 1156.8081 1163.0586 1178.4533 1184.9525 1209.6904 1214.0889 1218.4303 1244.5648 1260.6291 1285.6632 1294.6409 1310.8872 1321.0203 1338.8179 1344.7724 1347.4058 1378.4012 1411.8404 1415.3918 1432.9220 1436.9475 1441.6963 1451.2044 1467.6191 1468.3310 1471.4087 1484.7921 1501.0831 1503.3934 1537.0348 1569.3191 1619.1597 1637.8449 2929.5185 2947.1922 2965.8349 2997.4632 2999.5884 3030.3875 3034.5060 3056.6949 3066.8826 3091.8623 3103.4994 3130.1265 3131.6325 3138.6066 3150.7276 3166.6879 3170.2030 3240.8284 3581.2086 3.6210 5.4227 6.1890 4.4913 5.5475 3.8277 2.6307 3.3968 3.8088 5.2969 2.8216 2.4437 2.6442 2.3408 1.9376 3.9486 1.1139 3.9254 4.0652 4.5450 4.2482 4.0397 2.9269 4.6223 2.6733 3.0948 2.5322 3.4329 4.7769 6.9153 4.1955 4.2640 4.5383 1.5768 1.9636 3.3533 1.3098 1.3311 1.6107 2.8078 1.8705 3.1470 2.6298 1.3591 1.3619 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