Gaussian 09 GINC-KIMIK2068 CBGUSER 000087583 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.17949999999985 0 1 AuxInfo=1/0/N:10,20,8,6,5,7,9,18,17,19,16,15,14,12,13,11,21,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:41OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s9;;s2s12;s1;s12;s13s14;s12;s14s17;s15;s15;s2s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4472.inp" -scrdir="/scratch/" chk=000087583.chk nprocshared=4 mem=3GB #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 000087583 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 20 11 14 13 21 11 21 6 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 13 15 17 16 16 18 19 20 35 18 36 37 21 38 39 40 41 1.3932 1.3969 1.4093 1.3861 1.2238 1.2261 1.53 1.5321 1.0967 1.0967 1.5284 1.0968 1.0968 1.5284 1.0973 1.0974 1.5202 1.0962 1.0963 1.5138 1.0956 1.0961 1.0947 1.0948 1.0945 1.3957 1.4691 1.4013 1.3961 1.373 1.376 1.3406 1.5007 1.0853 1.3996 1.0869 1.0858 1.4726 1.0859 1.0958 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 32 32 33 1 1 3 13 13 15 2 2 12 1 1 16 12 12 19 13 13 14 12 12 18 14 14 17 15 15 21 15 15 15 39 39 40 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 14 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 3 9 9 15 17 17 12 16 16 16 18 18 19 20 20 14 35 35 18 36 36 17 37 37 21 38 38 39 40 41 40 41 41 4 19 19 112.8719 121.5351 111.2388 109.7128 109.6119 109.5653 109.4125 107.211 111.3173 109.6598 109.4887 109.4952 109.6529 107.1329 112.4278 109.657 109.3722 109.2632 109.4687 106.4743 111.4978 109.8612 109.8637 109.2158 109.083 107.217 113.0637 109.6188 109.2615 108.0693 107.8665 108.8684 110.9924 111.0126 110.2643 108.303 108.0869 108.0754 126.5298 108.1513 125.3011 118.6205 117.6285 123.7511 121.1254 116.5824 122.2922 118.8305 118.7743 122.3952 118.9582 119.9066 121.1352 117.8886 120.7677 121.3437 120.7417 121.3305 117.9278 119.054 121.1648 119.7812 123.0607 120.9344 116.0049 111.8949 110.8056 110.8052 107.1205 107.1217 108.9305 122.0683 116.7001 121.2316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 14 11 11 21 21 13 13 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 15 15 17 17 13 13 17 17 13 13 15 15 2 2 12 12 1 1 18 18 1 1 16 16 12 12 20 20 12 12 12 19 19 19 12 12 36 36 15 15 38 38 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 11 11 14 14 13 13 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 18 18 18 18 21 21 21 21 3 9 16 18 12 16 4 19 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 1 3 1 3 1 3 2 16 2 16 19 20 19 20 18 36 18 36 14 35 14 35 13 35 13 35 17 37 17 37 21 38 21 38 39 40 41 39 40 41 14 37 14 37 2 4 2 4 1.4798 -179.9969 90.0122 -89.9944 0.0132 179.985 179.9882 0.0076 -178.8282 -57.5075 59.7681 59.7787 -178.9006 -61.625 -57.6948 63.6259 -179.0986 178.8382 57.0741 -59.3367 -59.6826 178.5533 62.1425 57.5881 -64.176 179.4132 -178.6549 60.1213 -57.5969 59.9284 -61.2954 -179.0136 -57.3469 -178.5707 63.7111 177.1353 -62.2233 57.002 -60.8768 59.7646 178.9898 55.3651 176.0065 -64.7682 -60.2058 60.3062 -179.9505 61.3931 -178.0949 -58.3516 178.282 -61.2061 58.5372 -176.2581 2.2879 62.2231 -119.2309 -55.3304 123.2156 -0.0207 -179.9909 179.9738 0.0035 0.0068 -179.9851 -179.9872 0.0209 -0.0018 -179.994 179.9923 0.0002 -179.9785 -0.0212 -0.007 179.9503 -179.9978 0.0451 0.0091 -179.948 179.9994 -0.0467 -0.0075 179.9464 0.0145 -179.9993 -179.9937 -0.0075 179.9876 60.5083 -60.5319 -0.0042 -119.4835 119.4764 0.0037 -179.9509 179.9961 0.0416 -0.0218 179.9973 179.9913 0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 227 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 10458 LenP2D= 32773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00157 0.00228 0.00300 0.00355 0.00385 0.00428 0.00536 0.01372 0.01537 0.01699 0.01718 0.01838 0.02024 0.02072 0.02080 0.02185 0.02195 0.02288 0.02295 0.02486 0.02770 0.03474 0.03503 0.03566 0.03570 0.03788 0.04434 0.04515 0.04729 0.04822 0.04864 0.04999 0.05543 0.05548 0.05615 0.07181 0.07195 0.08210 0.08400 0.08431 0.08445 0.08876 0.11535 0.12194 0.12238 0.12310 0.12411 0.13109 0.14342 0.15756 0.15907 0.15966 0.15999 0.16007 0.16052 0.16074 0.16121 0.16488 0.18549 0.21526 0.21934 0.22000 0.22170 0.22799 0.23199 0.23602 0.24025 0.24280 0.24641 0.24969 0.25020 0.25229 0.25949 0.28700 0.29170 0.29355 0.29749 0.29884 0.30657 0.31485 0.32419 0.33718 0.33931 0.33994 0.34018 0.34033 0.34075 0.34083 0.34094 0.34134 0.34201 0.34211 0.34225 0.34265 0.34301 0.34326 0.34426 0.34687 0.35159 0.35283 0.35327 0.35440 0.36246 0.41001 0.42051 0.42169 0.42867 0.44898 0.45570 0.45851 0.49208 0.50460 0.55920 0.73540 0.86808 0.92524 RFO step: Lambda=-1.65080103D-07. 1 2 3 0.00180892 0.00000345 0.00000000 0.00000102 0.00000010 0.00000010 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.68845 2.68810 2.64033 2.75912 2.35361 2.35291 2.92011 2.91892 2.09821 2.09844 2.92117 2.09762 2.09772 2.91134 2.09187 2.09197 2.91773 2.09631 2.09626 2.86644 2.09399 2.09387 2.09082 2.09087 2.08908 2.70033 2.76152 2.68797 2.65720 2.66061 2.68941 2.61189 2.85784 2.06390 2.65424 2.06830 2.05844 2.75754 2.06647 2.08182 2.09050 2.09049 2.19008 2.11419 1.97049 1.90549 1.90496 1.91310 1.91115 1.85506 1.97623 1.90822 1.90908 1.90588 1.90637 1.85407 1.95525 1.91653 1.91769 1.90929 1.91106 1.85111 1.97106 1.90536 1.90590 1.91173 1.91148 1.85466 1.97659 1.93813 1.93950 1.88156 1.88368 1.83786 1.93733 1.93736 1.94602 1.87795 1.88131 1.88108 2.17020 1.89265 2.22034 2.06837 2.04756 2.16725 2.12703 2.03068 2.12547 1.97152 2.19340 2.11826 2.07678 2.09734 2.10906 2.07575 2.09992 2.10751 2.13381 2.08178 2.06759 2.06552 2.10382 2.11385 2.16388 2.11491 2.00440 1.93970 1.93959 1.93978 1.88644 1.88646 1.86916 2.03944 2.01612 2.22762 0.01030 -3.12940 -3.14135 0.00246 -0.00040 3.14150 -3.13981 0.00177 -3.13359 -1.00439 1.01915 1.01702 -3.13697 -1.11343 -1.00388 1.12532 -3.13433 -3.14067 1.01727 -1.01235 -1.01236 -3.13761 1.11595 1.01629 -1.10896 -3.13858 -3.14122 1.01085 -1.01003 1.01146 -1.11966 -3.14053 -1.00926 -3.14038 1.12194 -3.11963 -0.99972 1.03987 -0.99024 1.12967 -3.11393 1.03146 -3.13183 -1.09223 -1.04126 1.04654 -3.13909 1.08628 -3.10910 -1.01155 3.11386 -1.08152 1.01604 3.13283 -0.00679 0.98144 -2.15818 -0.99567 2.14789 -0.00117 3.14009 3.14068 -0.00124 0.00127 -3.13955 -3.14060 0.00176 0.00070 -3.14050 -3.14062 0.00137 -3.14140 0.00097 0.00050 -3.14031 -3.13866 0.00215 0.00083 -3.14155 3.13786 -0.00366 -0.00134 3.14031 0.00020 -3.14112 3.14101 -0.00030 -3.13821 1.04337 -1.03646 0.00417 -2.09743 2.10592 0.00056 -3.14110 -3.14143 0.00010 -0.00169 3.13989 3.13964 -0.00197 0.00007 -0.00006 -0.00001 -0.00006 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00010 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 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0.00011 0.00013 0.00013 0.00008 0.00010 0.00010 0.00010 0.00011 0.00012 -0.00126 -0.00168 -0.00131 -0.00173 -0.00219 -0.00260 0.00005 0.00026 0.00022 0.00044 -0.00024 -0.00012 -0.00042 -0.00030 -0.00019 -0.00036 -0.00001 -0.00018 -0.00005 -0.00008 -0.00026 -0.00028 0.00004 0.00007 -0.00018 -0.00015 0.00016 0.00022 0.00041 0.00047 0.00008 -0.00008 -0.00005 -0.00021 0.00249 0.00267 0.00264 0.00261 0.00279 0.00276 -0.00022 -0.00028 -0.00005 -0.00011 0.00026 0.00055 0.00041 0.00070 -0.00006 -0.00011 0.00008 -0.00054 0.00001 0.00003 -0.00010 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00025 0.00001 -0.00005 -0.00008 0.00000 -0.00002 -0.00009 -0.00006 -0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00005 -0.00008 -0.00011 0.00010 0.00000 -0.00004 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00011 -0.00002 -0.00001 0.00002 -0.00006 0.00012 0.00006 0.00008 0.00006 -0.00003 -0.00010 -0.00001 -0.00001 -0.00013 0.00005 0.00011 0.00000 -0.00001 -0.00001 -0.00010 0.00008 0.00000 -0.00002 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0.00030 0.00041 -0.00030 -0.00034 -0.00037 -0.00040 -0.00016 -0.00022 -0.00009 -0.00015 -0.00017 -0.00018 -0.00027 -0.00028 0.00011 0.00012 -0.00013 -0.00013 0.00010 0.00000 0.00038 0.00027 0.00002 -0.00014 0.00005 -0.00011 0.00144 0.00160 0.00156 0.00141 0.00157 0.00152 -0.00022 -0.00012 -0.00016 -0.00006 0.00032 0.00056 0.00047 0.00071 2.68838 2.68798 2.64041 2.75859 2.35362 2.35294 2.92001 2.91889 2.09821 2.09844 2.92119 2.09760 2.09768 2.91158 2.09188 2.09191 2.91765 2.09631 2.09623 2.86635 2.09393 2.09381 2.09081 2.09084 2.08908 2.70030 2.76157 2.68789 2.65710 2.66071 2.68941 2.61185 2.85782 2.06389 2.65428 2.06829 2.05841 2.75765 2.06645 2.08181 2.09052 2.09043 2.19020 2.11425 1.97058 1.90555 1.90493 1.91300 1.91114 1.85505 1.97610 1.90827 1.90918 1.90588 1.90637 1.85407 1.95515 1.91662 1.91769 1.90926 1.91088 1.85135 1.97105 1.90537 1.90587 1.91168 1.91156 1.85466 1.97639 1.93782 1.93912 1.88183 1.88375 1.83849 1.93730 1.93744 1.94599 1.87794 1.88131 1.88106 2.17013 1.89295 2.22011 2.06838 2.04755 2.16726 2.12697 2.03075 2.12546 1.97130 2.19371 2.11817 2.07673 2.09737 2.10908 2.07583 2.09999 2.10737 2.13386 2.08179 2.06754 2.06550 2.10368 2.11400 2.16382 2.11489 2.00447 1.93969 1.93942 1.93996 1.88642 1.88646 1.86919 2.03962 2.01622 2.22735 0.00966 -3.13035 -3.14118 0.00288 -0.00029 3.14151 -3.14040 0.00139 -3.13148 -1.00234 1.02127 1.01915 -3.13489 -1.11128 -1.00175 1.12739 -3.13218 3.13955 1.01435 -1.01562 -1.01526 -3.14047 1.11275 1.01331 -1.11189 3.14133 3.14100 1.00994 -1.01092 1.01052 -1.12054 -3.14140 -1.01018 -3.14125 1.12108 -3.12039 -1.00050 1.03944 -0.99098 1.12891 -3.11433 1.03089 -3.13241 -1.09246 -1.04074 1.04709 -3.13852 1.08678 -3.10858 -1.01100 3.11438 -1.08098 1.01659 3.13501 -0.00494 0.98395 -2.15599 -0.99406 2.14918 -0.00093 3.14044 3.14098 -0.00083 0.00096 -3.13989 -3.14097 0.00136 0.00054 -3.14072 -3.14071 0.00121 -3.14157 0.00080 0.00023 -3.14059 -3.13855 0.00226 0.00069 3.14151 3.13796 -0.00367 -0.00097 3.14059 0.00021 -3.14126 3.14106 -0.00041 -3.13676 1.04497 -1.03490 0.00558 -2.09587 2.10745 0.00033 -3.14122 -3.14159 0.00004 -0.00137 3.14045 3.14011 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000018 0.008361 0.001809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.159396e-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 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 20 11 14 13 21 11 21 6 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 13 15 17 16 16 18 19 20 35 18 36 37 21 38 39 40 41 1.4227 1.4225 1.3972 1.4601 1.2455 1.2451 1.5453 1.5446 1.1103 1.1104 1.5458 1.11 1.1101 1.5406 1.107 1.107 1.544 1.1093 1.1093 1.5169 1.1081 1.108 1.1064 1.1064 1.1055 1.429 1.4613 1.4224 1.4061 1.4079 1.4232 1.3822 1.5123 1.0922 1.4046 1.0945 1.0893 1.4592 1.0935 1.1016 1.1062 1.1062 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 13 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 32 32 33 1 1 3 13 13 15 2 2 12 1 1 16 12 12 19 13 13 14 12 12 18 14 14 17 15 15 21 15 15 15 39 39 40 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 14 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 3 9 9 15 17 17 12 16 16 16 18 18 19 20 20 14 35 35 18 36 36 17 37 37 21 38 38 39 40 41 40 41 41 4 19 19 125.4823 121.1339 112.901 109.1765 109.1463 109.6124 109.5006 106.287 113.2296 109.333 109.3821 109.1992 109.227 106.2304 112.0275 109.8091 109.8754 109.394 109.4958 106.0608 112.9333 109.1691 109.2003 109.5341 109.5198 106.2642 113.2504 111.0466 111.125 107.8053 107.9271 105.3018 111.001 111.0026 111.4986 107.5984 107.7914 107.778 124.3431 108.4407 127.216 118.509 117.3166 124.1744 121.8697 116.3496 121.7807 112.96 125.6727 121.3672 118.9908 120.1688 120.8404 118.932 120.3165 120.7516 122.2582 119.2774 118.4644 118.3454 120.5402 121.1144 123.981 121.1756 114.8434 111.1368 111.1304 111.1413 108.0853 108.0861 107.0948 116.8514 115.5154 127.6331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 14 14 11 11 21 21 13 13 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 15 15 17 17 13 13 17 17 13 13 15 15 2 2 12 12 1 1 18 18 1 1 16 16 12 12 20 20 12 12 12 19 19 19 12 12 36 36 15 15 38 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 11 11 14 14 13 13 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 18 18 18 18 21 21 21 3 9 16 18 12 16 4 19 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 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0.0319 -179.9719 -179.9907 0.0055 -0.0968 179.9024 179.888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 AuxInfo=1/0/N:10,20,8,6,5,7,9,18,17,19,16,15,14,12,13,11,21,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:41OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s9;;s2s12;s1;s12;s13s14;s12;s14s17;s15;s15;s2s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771155 0.000000 2.338472 5.262495 0.000000 7.057817 2.286703 7.381611 0.000000 4.896025 9.095017 4.369150 11.267074 0.000000 6.218165 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9.267656 9.299471 4.806249 4.820605 10.092416 10.124552 11.116826 4.356997 2.489272 0.000000 7.515573 3.438940 8.797693 2.678938 12.457744 13.783887 11.218382 15.038001 9.900283 16.353460 8.673373 3.458039 3.905994 6.160270 2.161243 5.310515 4.698579 5.925879 1.093528 2.747578 2.160091 12.518069 12.483866 13.860136 13.897374 11.306196 11.344497 15.052622 15.086720 9.916444 9.938498 16.456257 16.489565 17.233453 5.902029 4.908365 6.862556 0.000000 7.698595 4.887713 8.346226 4.944892 12.483200 13.643152 11.083864 15.029341 9.979246 16.206604 8.565110 3.498398 4.652316 6.277238 2.168461 5.933915 4.108533 5.512093 2.622951 1.101650 4.082164 12.672804 12.631589 13.599994 13.646174 11.026594 11.072925 15.145023 15.186640 10.153447 10.176938 16.210572 16.252157 17.172612 6.824135 3.760493 6.173068 2.386706 0.000000 6.678802 4.884853 7.035776 5.618509 11.265699 12.348242 9.827975 13.766929 8.833957 14.885179 7.378929 2.889160 4.228517 5.305643 2.171873 5.274132 3.003934 4.341104 3.250630 1.106245 4.538858 11.577342 11.397156 12.204673 12.381287 9.643440 9.853609 13.866600 14.022497 8.994852 9.191095 14.806857 14.956448 15.873020 6.273421 2.464369 4.854180 3.516842 1.787192 0.000000 6.677094 4.886335 7.028550 5.621429 11.277516 12.360324 9.831721 13.786221 8.836215 14.903995 7.376250 2.886632 4.227993 5.302691 2.172004 5.273040 2.997619 4.335599 3.253501 1.106239 4.541385 11.454586 11.549369 12.342316 12.262170 9.805994 9.693462 14.001759 13.931473 9.170802 9.022359 14.929819 14.866176 15.896234 6.273488 2.454212 4.847245 3.521388 1.787197 1.779609 0.000000 1.0738600 0.0757953 0.0710251 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. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13861 NPrTT= 70626 LenC2= 10174 LenP2D= 31897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.08D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -958.954180389425 -958.781663558061 0.172516831365 -959.240414188125 -0.458750630065 -959.265192214987 -0.024778026862 -959.447481059875 -0.182288844888 -959.471177659636 -0.023696599761 -959.475061956749 -0.003884297113 -959.475780505921 -0.000718549172 -959.475848807774 -0.000068301853 -959.475855873211 -0.000007065437 -959.476077448087 -0.000221574876 -959.476080345419 -0.000002897332 -959.476079008753 0.000001336666 -959.476080947565 -0.000001938811 -959.476081029236 -0.000000081671 -959.476081031585 -0.000000002349 -959.476081031649 -0.000000000064 -959.476081031703 -0.000000000055 -959.476081031684 0.000000000019 -959.476081032 19 9.560493650680e+02 -5.297568073201e+03 1.852132488191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.94621161e-01 -2.21245010e+00 -2.98846232e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001707533 0.000811091 -0.007896871 0.026268048 0.005276658 -0.009827236 -0.016694443 0.002146433 0.026879006 -0.008684209 0.038097786 -0.003957702 -0.006862897 0.001535260 0.007058161 0.000704570 -0.001295204 -0.010296420 -0.001436704 -0.000043158 -0.000916117 -0.000277029 0.000115020 0.005284143 0.001434906 0.000130340 0.007574904 0.006758353 0.000590624 -0.000597135 0.043028495 0.000496761 -0.018790582 -0.018565355 -0.009608253 0.008109232 -0.001731509 0.020853476 -0.003681524 0.000197030 0.000772561 -0.007914396 0.016862863 -0.026921959 -0.000841857 -0.010904465 0.020779978 -0.001294864 0.007862574 -0.011267136 -0.001166701 -0.012918783 -0.026330380 0.007551918 -0.007392197 0.023757485 -0.001798631 -0.002371930 0.000227659 0.000742291 -0.023514921 -0.033980076 0.014071806 0.002034685 -0.006505876 -0.004547262 0.001449803 0.005410756 -0.006184656 -0.001405763 0.006205389 0.004418480 -0.000225200 -0.005184825 0.005823384 -0.000725548 0.004684546 0.003944659 -0.000840085 -0.003884443 0.004814786 -0.000734093 0.004994748 -0.006262080 0.000025894 -0.006173596 -0.005279210 -0.000175682 0.002363902 -0.008392019 -0.000240502 -0.003277315 -0.008058017 -0.000314616 0.005787057 0.004487563 0.000346573 -0.004807535 0.005386899 0.008138494 0.000570837 -0.000531473 0.000848552 0.005000432 -0.000900709 -0.004233195 -0.002972049 0.002002563 0.004850079 -0.002973026 -0.000774965 -0.004378251 0.003450216 0.000868582 -0.003856292 0.002506116 0.000853803 0.004249157 -0.004985585 0.003750957 0.001716059 -0.006354714 -0.003712712 0.043028495 0.010377754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.496269690381 -959.496468791497 -0.000199101116 -959.496469108105 -0.000000316608 -959.496626059886 -0.000156951781 -959.496623972372 0.000002087514 -959.496627516073 -0.000003543701 -959.496628654629 -0.000001138556 -959.496628725909 -0.000000071281 -959.496628728746 -0.000000002837 -959.496628728951 -0.000000000205 -959.496628729040 -0.000000000090 -959.496628729045 -0.000000000005 -959.496628729 12 9.548074818384e+02 -5.221871939478e+03 1.815077844507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833333 -18.823510 -18.784648 -18.758265 -10.052882 -10.033031 -9.997521 -9.994696 -9.960291 -9.943181 -9.935185 -9.930200 -9.927983 -9.926017 -9.925761 -9.918629 -9.903446 -9.897619 -9.892210 -9.891916 -9.882188 -1.031545 -1.015577 -0.963689 -0.948292 -0.811173 -0.775206 -0.745008 -0.718368 -0.706304 -0.699737 -0.673830 -0.663241 -0.624731 -0.597756 -0.585413 -0.566347 -0.551261 -0.529010 -0.518410 -0.493863 -0.486732 -0.468592 -0.450067 -0.443971 -0.424698 -0.424566 -0.419515 -0.417825 -0.407865 -0.399533 -0.396918 -0.393052 -0.383138 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0.89102 0.85901 0.15241 0.21421 0.22104 1.17437 0.81394 0.74882 0.60141 0.92177 0.86650 0.82661 0.03145 0.17856 0.19978 1.17432 0.81405 0.74756 0.56399 0.94096 0.86071 0.83396 0.06306 0.15937 0.19304 1.17432 0.81406 0.74846 0.56796 0.95120 0.85101 0.83531 0.21201 0.14589 0.18022 1.17417 0.81430 0.72227 0.73987 0.93192 0.89828 0.91022 0.24497 0.17789 0.19161 1.17462 0.81391 0.80198 0.24572 0.76205 0.85958 0.82614 0.11390 0.13437 0.14192 0.51338 0.29764 0.51331 0.29827 0.51320 0.29633 0.51317 0.29608 0.51204 0.27202 0.51215 0.27172 0.51404 0.29093 0.51406 0.29084 0.50517 0.24075 0.50520 0.23992 0.51083 0.27867 0.51082 0.27865 0.51126 0.27180 0.50546 0.19982 0.51588 0.23680 0.50553 0.18851 0.50966 0.23508 0.50988 0.24866 0.50568 0.25173 0.50573 0.25199 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.282096 -0.246520 -0.210507 -0.198864 -0.357113 -0.352465 -0.366431 -0.354773 -0.522137 -0.694457 0.208014 0.231439 0.227061 0.389071 0.405454 -0.558657 -0.363197 -0.351006 -0.480442 -0.805493 0.125821 0.188974 0.188419 0.190475 0.190752 0.215942 0.216125 0.195021 0.195099 0.254071 0.254872 0.210498 0.210526 0.216937 0.294715 0.247326 0.305959 0.255265 0.241458 0.242589 0.242279 0.00000 1.16287961e+00 -1.18376585e+00 1.03797498e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9557 -3.0088 2.6383 4.9749 -124.5991 -129.0580 -130.2843 28.0293 -23.1391 5.1167 3.3814 -1.0775 -2.3038 28.0293 -23.1391 5.1167 17.5687 17.6515 28.4522 -6.1442 -117.1271 113.1162 8.5128 -3.5934 22.9734 -16.0849 -18294.1539 -871.6716 -659.4455 709.2260 -1094.7359 -36.7144 283.8331 -453.3538 288.3057 -3318.4015 -3321.9285 -276.1346 282.8363 -238.4064 51.1617 0 -959.4966287 3.978E-9 3.012E-5 2.5139639,-0.8011135,-1.7128504,20.8391133,-17.2033394,3.8041304 C01 [X(C17H20O4)] 1.1628796 -1.1837659 1.037975 @ -0.000135586 0.000049048 -0.000030017 -0.000067762 -0.000018628 0.000037957 0.000033020 0.000033415 -0.000022452 -0.000000169 -0.000010221 0.000043740 0.000021350 0.000007778 -0.000001239 -0.000022959 -0.000016503 0.000020086 0.000035379 -0.000002570 0.000031282 0.000021700 0.000012525 -0.000008309 -0.000087876 0.000011572 -0.000001376 -0.000029943 -0.000000931 0.000002018 0.000079185 -0.000028038 0.000025734 0.000017692 -0.000014765 -0.000008000 0.000011736 0.000024291 -0.000023821 0.000137328 -0.000023481 0.000000783 0.000012263 0.000015646 0.000011958 -0.000024464 -0.000024313 0.000022649 -0.000005941 0.000027603 -0.000025883 -0.000085241 -0.000032520 0.000033730 -0.000016296 0.000034417 0.000016676 -0.000010943 -0.000040932 -0.000055548 0.000075369 0.000003129 -0.000044663 -0.000004432 -0.000010223 0.000004087 -0.000000659 -0.000009613 -0.000014850 -0.000001085 -0.000019778 -0.000008752 0.000002053 0.000023748 -0.000003371 0.000005250 -0.000011200 -0.000005104 -0.000016898 0.000022773 -0.000014300 0.000003958 -0.000006557 -0.000004998 -0.000004426 -0.000000184 0.000015549 0.000024828 -0.000014648 0.000018041 0.000017183 -0.000015693 -0.000002065 -0.000002265 -0.000006229 -0.000009360 0.000004738 0.000015974 0.000002700 -0.000011897 -0.000000859 0.000007527 0.000009914 -0.000006667 0.000005971 -0.000003125 -0.000001269 -0.000006554 0.000004514 0.000030327 -0.000022381 0.000010640 -0.000020240 0.000003942 0.000012879 -0.000007959 -0.000008855 0.000003846 0.000017957 0.000000242 -0.000012858 0.000013820 0.000017226 268.17949999999985 AuxInfo=1/0/N:10,20,8,6,5,7,9,18,17,19,16,15,14,12,13,11,21,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:41OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s9;;s2s12;s1;s12;s13s14;s12;s14s17;s15;s15;s2s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000087583 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:10,20,8,6,5,7,9,18,17,19,16,15,14,12,13,11,21,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:41OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s9;;s2s12;s1;s12;s13s14;s12;s14s17;s15;s15;s2s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6139.inp" -scrdir="/scratch/" chk=000087583-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 000087583 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000254 0.000050 0.078768 0.026954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.243789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.4899448166 250 584 250 77 77 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 0 268.17949999999985 AuxInfo=1/0/N:10,20,8,6,5,7,9,18,17,19,16,15,14,12,13,11,21,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:41OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s9;;s2s12;s1;s12;s13s14;s12;s14s17;s15;s15;s2s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738164 0.000000 2.361021 6.625262 0.000000 7.041798 2.307453 8.903850 0.000000 4.942832 9.548030 4.439665 11.802280 0.000000 6.303079 10.986841 5.365337 13.261852 1.545255 0.000000 3.778427 8.506773 2.909327 10.802661 1.544627 2.575134 0.000000 7.523428 12.095492 6.834504 14.328306 2.581015 1.545818 3.959843 0.000000 2.385387 7.044576 2.477365 9.325275 2.558195 3.943416 1.540613 5.139190 0.000000 8.858565 13.505280 7.896020 15.761263 3.959452 2.575559 5.150666 1.543995 6.482086 0.000000 1.422667 6.100910 1.245477 8.408334 3.920983 5.127994 2.553295 6.468716 1.516856 7.703431 0.000000 4.256591 2.470298 5.339865 4.148604 9.146362 10.407476 7.833089 11.720374 6.601388 12.982545 5.280012 0.000000 3.666003 1.397201 5.329254 3.585478 8.594332 9.968520 7.431151 11.170383 6.044047 12.523084 4.936833 1.428952 0.000000 1.422479 3.674436 2.953860 5.964504 6.319407 7.624009 5.060527 8.898291 3.766765 10.194398 2.529181 2.839889 2.423833 0.000000 5.713736 2.865810 6.728924 3.673992 10.607130 11.859622 9.284993 13.180198 8.062692 14.434648 6.732962 1.461336 2.484102 4.299972 0.000000 2.359708 2.381887 4.328980 4.688728 7.233807 8.640135 6.135640 9.802405 4.699418 11.179011 3.721865 2.477011 1.406133 1.407933 3.790436 0.000000 3.774148 3.735421 4.261481 5.566419 8.394915 9.534865 6.977515 10.928405 5.927298 12.099005 4.474971 1.422410 2.435295 2.428241 2.548320 2.823104 0.000000 2.531797 4.225019 2.896188 6.353500 6.995446 8.131729 5.572999 9.524589 4.549923 10.697705 3.078201 2.475621 2.829013 1.423175 3.834340 2.468537 1.404562 0.000000 6.426027 2.469140 7.768599 2.428673 11.368377 12.702598 10.140482 13.948414 8.811209 15.270266 7.600338 2.450248 2.813646 5.080181 1.382154 4.219010 3.778630 4.924780 0.000000 6.676511 4.378100 7.247740 4.946515 11.412875 12.554979 10.000423 13.950877 8.924001 15.115545 7.492694 2.577559 3.872889 5.261865 1.512304 5.053672 3.023155 4.427670 2.518039 0.000000 6.094773 1.460066 7.809967 1.245109 10.964452 12.382106 9.873078 13.522691 8.440404 14.916070 7.410638 2.906810 2.488672 4.910877 2.508832 3.742525 4.327075 5.168672 1.459229 3.889907 0.000000 5.063177 9.505754 4.876420 11.717491 1.110325 2.178946 2.184037 2.810602 2.788597 4.248434 4.213602 9.285078 8.635522 6.459487 10.740777 7.255817 8.629675 7.251645 11.427209 11.620877 10.938633 0.000000 5.049303 9.484069 4.857531 11.695111 1.110446 2.178642 2.182683 2.804268 2.788681 4.244305 4.200030 9.252673 8.610459 6.436935 10.705325 7.236548 8.594684 7.220555 11.394893 11.579902 10.912955 1.776930 0.000000 6.490809 11.186632 5.320199 13.472408 2.180742 1.110012 2.800257 2.179501 4.233383 2.802054 5.245296 10.457632 10.113145 7.742066 11.891216 8.828789 9.513673 8.128233 12.791750 12.507149 12.550185 3.095245 2.536750 0.000000 6.507175 11.209889 5.346198 13.496419 2.181415 1.110063 2.807699 2.179900 4.238017 2.801520 5.262963 10.493256 10.140218 7.767153 11.930225 8.849818 9.553170 8.163663 12.826849 12.553084 12.577759 2.533263 3.095561 1.775714 0.000000 4.078784 8.756508 2.825816 11.052989 2.184067 2.812136 1.106967 4.252884 2.175193 5.274619 2.778696 7.894724 7.618052 5.231756 9.320407 6.392378 6.944968 5.564620 10.246161 9.936437 10.076430 3.100395 2.540661 2.580858 3.140543 0.000000 4.097010 8.781805 2.854724 11.078703 2.184959 2.810990 1.107023 4.257289 2.176549 5.276988 2.798535 7.932641 7.647456 5.259887 9.360990 6.415679 6.987137 5.603733 10.282722 9.983149 10.105761 2.545973 3.100128 3.126606 2.587676 1.768878 0.000000 7.587803 12.039079 7.106053 14.234283 2.807460 2.178598 4.244454 1.109321 5.252615 2.181723 6.635272 11.796407 11.176355 8.975592 13.252063 9.798359 11.075128 9.683858 13.963120 14.080069 13.474699 3.134303 2.573038 2.532808 3.093789 4.440268 4.786994 0.000000 7.601559 12.060207 7.125923 14.256444 2.807571 2.178981 4.249493 1.109292 5.256076 2.181516 6.649268 11.827944 11.200558 8.997101 13.287039 9.816936 11.109231 9.713769 13.995069 14.121053 13.499958 2.580115 3.124322 3.093749 2.534589 4.787550 4.454323 1.774938 0.000000 2.582247 6.935896 3.172292 9.166814 2.803321 4.250933 2.197159 5.270778 1.108090 6.678471 2.134630 6.734284 6.048368 3.946429 8.177791 4.683309 6.198469 4.881815 8.828445 9.126696 8.352850 3.117340 2.575108 4.452703 4.789525 2.560459 3.105438 5.148074 5.441368 0.000000 2.590674 6.952390 3.170892 9.183806 2.822507 4.263769 2.198105 5.294720 1.108028 6.697283 2.136177 6.754260 6.065771 3.960370 8.199521 4.697480 6.217838 4.898256 8.849515 9.150182 8.371248 2.596049 3.148366 4.796760 4.457326 3.104964 2.548967 5.471558 5.176151 1.761712 0.000000 9.030675 13.704473 7.906395 15.974373 4.282055 2.841514 5.305719 2.198300 6.699273 1.106414 7.821133 13.062006 12.676078 10.321479 14.499995 11.362349 12.122587 10.735244 15.382834 15.116225 15.092594 4.812825 4.469109 2.614881 3.161970 5.195711 5.491166 2.548861 3.108157 6.843255 7.082956 0.000000 9.044064 13.724570 7.927082 15.995529 4.283447 2.843911 5.311943 2.198340 6.703658 1.106439 7.835224 13.092792 12.699274 10.342255 14.534329 11.380057 12.156391 10.764822 15.413904 15.157135 15.116810 4.470322 4.810318 3.166958 2.616953 5.499750 5.204612 3.108302 2.546882 7.069082 6.857221 1.785667 0.000000 9.720342 14.297704 8.901585 16.525188 4.778667 3.538841 6.091151 2.203884 7.335295 1.105494 8.630262 13.898718 13.371796 11.086079 15.356445 12.005855 13.065577 11.661588 16.145050 16.087178 15.726104 4.937546 4.930556 3.817648 3.818620 6.263210 6.268483 2.528358 2.529742 7.451983 7.476402 1.787101 1.786970 0.000000 2.548446 2.596057 4.822035 4.771256 7.042974 8.524138 6.137475 9.558199 4.617979 10.999642 3.968720 3.463971 2.172656 2.178900 4.656424 1.092166 3.915269 3.459409 4.840272 6.012731 4.055520 6.964196 6.952962 8.797001 8.809864 6.504169 6.518668 9.486747 9.498068 4.454457 4.464941 11.247325 11.258134 11.754596 0.000000 4.673745 4.637120 4.704744 6.234120 9.035736 10.065780 7.557770 11.513553 6.661713 12.599121 5.159969 2.178043 3.431824 3.416867 2.790131 3.917562 1.094497 2.153161 4.157032 2.669561 4.992052 9.331183 9.292213 9.973873 10.018813 7.432382 7.479136 11.708079 11.746714 7.000480 7.020453 12.566766 12.605710 13.603140 5.009727 0.000000 2.814622 5.314011 2.216284 7.432808 6.594217 7.580224 5.092085 9.039330 4.334829 10.110262 2.820002 3.463324 3.918259 2.188021 4.722650 3.452915 2.177275 1.089278 5.904094 5.071491 6.237525 6.946633 6.913976 7.501537 7.540365 4.972659 5.015528 9.267655 9.299472 4.806249 4.820604 10.092416 10.124553 11.116826 4.356996 2.489272 0.000000 7.515572 3.438940 8.797693 2.678938 12.457743 13.783887 11.218382 15.038001 9.900282 16.353459 8.673373 3.458039 3.905994 6.160270 2.161242 5.310515 4.698578 5.925879 1.093527 2.747578 2.160090 12.518068 12.483865 13.860136 13.897373 11.306195 11.344497 15.052621 15.086720 9.916443 9.938498 16.456257 16.489565 17.233452 5.902028 4.908365 6.862556 0.000000 7.698595 4.887714 8.346226 4.944893 12.483200 13.643152 11.083864 15.029341 9.979246 16.206604 8.565110 3.498399 4.652316 6.277238 2.168461 5.933915 4.108533 5.512094 2.622952 1.101650 4.082164 12.672804 12.631589 13.599994 13.646173 11.026594 11.072925 15.145023 15.186641 10.153447 10.176939 16.210572 16.252158 17.172612 6.824135 3.760493 6.173068 2.386706 0.000000 6.678803 4.884854 7.035777 5.618510 11.265699 12.348242 9.827976 13.766929 8.833957 14.885179 7.378929 2.889160 4.228517 5.305643 2.171873 5.274133 3.003933 4.341105 3.250630 1.106246 4.538858 11.577342 11.397157 12.204673 12.381287 9.643440 9.853609 13.866599 14.022498 8.994852 9.191095 14.806857 14.956449 15.873020 6.273421 2.464369 4.854180 3.516843 1.787192 0.000000 6.677093 4.886336 7.028551 5.621429 11.277515 12.360324 9.831722 13.786221 8.836215 14.903995 7.376250 2.886632 4.227993 5.302690 2.172004 5.273040 2.997618 4.335599 3.253501 1.106239 4.541385 11.454586 11.549369 12.342315 12.262169 9.805993 9.693462 14.001759 13.931473 9.170802 9.022359 14.929819 14.866176 15.896234 6.273488 2.454212 4.847245 3.521388 1.787196 1.779609 0.000000 C17H20O4 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 0 268.17949999999985 AuxInfo=1/0/N:10,20,8,6,5,7,9,18,17,19,16,15,14,12,13,11,21,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:41OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s9;;s2s12;s1;s12;s13s14;s12;s14s17;s15;s15;s2s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0738599 0.0757953 0.0710251 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 10174 LenP2D= 31897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.08D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -958.997854152208 -958.758581345807 0.239272806401 -959.232745391033 -0.474164045227 -959.326092800762 -0.093347409728 -959.467998905599 -0.141906104837 -959.490603656855 -0.022604751256 -959.495746270215 -0.005142613360 -959.496395594978 -0.000649324764 -959.496478279245 -0.000082684266 -959.496483838853 -0.000005559608 -959.496660470483 -0.000176631630 -959.496662544705 -0.000002074222 -959.496661464008 0.000001080697 -959.496662931101 -0.000001467093 -959.496662975147 -0.000000044045 -959.496662977912 -0.000000002766 -959.496662978126 -0.000000000213 -959.496662978160 -0.000000000034 -959.496662978161 -0.000000000001 -959.496662978 19 9.548072870684e+02 -5.221871363377e+03 1.815077468514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.37D+02 2.10D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.58D+02 2.39D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.15D+00 1.08D-01. 122 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 9.98D-04 2.75D-03. 77 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.29D-07 3.65D-05. 13 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.54D-11 3.07D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.51D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 583 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.761 -21.517 200.190 1.229 0.202 109.254 545.937 -94.267 444.371 3.135 0.396 179.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3353.100S 2017-06-15T14:33:25.000+02:00 -18.83332 -18.82352 -18.78466 -18.75826 -10.05289 -10.03304 -9.99751 -9.99469 -9.96030 -9.94318 -9.93519 -9.93022 -9.92799 -9.92602 -9.92576 -9.91864 -9.90345 -9.89762 -9.89221 -9.89192 -9.88219 -1.03154 -1.01558 -0.96369 -0.94829 -0.81117 -0.77521 -0.74501 -0.71837 -0.70630 -0.69974 -0.67383 -0.66324 -0.62473 -0.59776 -0.58541 -0.56635 -0.55126 -0.52901 -0.51841 -0.49387 -0.48673 -0.46859 -0.45007 -0.44397 -0.42470 -0.42457 -0.41952 -0.41783 -0.40787 -0.39954 -0.39692 -0.39306 -0.38314 -0.37722 -0.37063 -0.36777 -0.36066 -0.35607 -0.34975 -0.34640 -0.34326 -0.32733 -0.32505 -0.31723 -0.31039 -0.30495 -0.30456 -0.29192 -0.28793 -0.27903 -0.27861 -0.26963 -0.24731 -0.23424 -0.23176 -0.21704 -0.10684 -0.07087 -0.05432 -0.03736 0.02750 0.03921 0.06330 0.07082 0.07452 0.08405 0.09212 0.09957 0.10225 0.10705 0.11273 0.12704 0.12945 0.13321 0.13548 0.13587 0.14299 0.14576 0.14946 0.15262 0.15982 0.16372 0.16673 0.16827 0.17599 0.17996 0.18663 0.19608 0.19861 0.20394 0.20788 0.21371 0.22082 0.22284 0.22488 0.23350 0.23585 0.24362 0.24694 0.25301 0.25468 0.25732 0.26728 0.26827 0.27564 0.28441 0.28931 0.29585 0.29958 0.30314 0.30721 0.31421 0.32161 0.32498 0.32799 0.33918 0.34196 0.34332 0.35448 0.35657 0.36260 0.37623 0.37716 0.38690 0.38922 0.39197 0.39461 0.40233 0.40795 0.41402 0.42202 0.42899 0.44347 0.44735 0.45065 0.46085 0.47721 0.48480 0.49001 0.49465 0.49576 0.50581 0.52012 0.52049 0.53789 0.54463 0.57526 0.59601 0.60227 0.60810 0.62121 0.63840 0.67211 0.71477 0.71997 0.73325 0.74399 0.74548 0.75957 0.80512 0.80631 0.82563 0.82747 0.83405 0.84898 0.85328 0.87128 0.89004 0.90511 0.91987 0.93302 0.95299 0.95726 0.97759 0.97848 0.98684 0.98853 0.99690 1.00316 1.02748 1.03226 1.05075 1.06182 1.06807 1.08138 1.08651 1.08984 1.12339 1.13737 1.14401 1.15425 1.15472 1.17841 1.18424 1.19008 1.22828 1.25822 1.27139 1.30672 1.32646 1.35385 1.40298 1.45051 1.50328 1.64488 1.66810 1.72200 1.74943 22.25012 22.39153 22.43832 22.48951 22.50930 22.55281 22.56015 22.57056 22.60320 22.61322 22.64998 22.65158 22.66795 22.67675 22.70375 22.71843 22.76525 41.48855 41.51051 41.52768 41.55370 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.282090 -0.246473 -0.210397 -0.198867 -0.357143 -0.352510 -0.366460 -0.354745 -0.522168 -0.694473 0.207754 0.231677 0.226922 0.389259 0.405274 -0.558673 -0.363219 -0.351038 -0.480364 -0.805499 0.125756 0.188991 0.188435 0.190489 0.190771 0.215956 0.216135 0.195023 0.195095 0.254086 0.254902 0.210498 0.210530 0.216938 0.294722 0.247350 0.305902 0.255294 0.241469 0.242602 0.242290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.282090 -0.246473 -0.210397 -0.198867 0.020283 0.028749 0.065631 0.035373 -0.013180 -0.056508 0.207754 0.231677 0.226922 0.389259 0.405274 -0.263952 -0.115870 -0.045137 -0.225070 -0.079137 0.125756 0.00000 -1.19557955e+00 1.54956400e+00 1.91270514e-02 3.39761007e+02 -2.15171654e+01 2.00189779e+02 1.22881233e+00 2.01698853e-01 1.09254445e+02 -1.9029 -0.0010 -0.0002 0.0014 4.5651 11.3756 18.7615 31.0852 32.4367 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 18.1812 31.0402 32.3998 41.9510 53.3002 80.2704 94.6106 99.2237 112.5677 133.6305 142.8718 158.7397 162.1408 176.6822 204.9349 226.1979 245.5914 256.0780 278.6066 298.7209 320.0756 350.9881 401.2729 424.2791 447.4714 454.3224 499.8563 520.8349 528.1168 546.3068 551.9141 627.0226 646.2186 670.8629 689.3674 707.5294 723.2951 735.4571 745.8553 752.8856 790.3451 790.4861 837.8232 861.2561 876.9885 878.5929 889.7078 891.0150 960.5703 977.4387 979.8433 996.5944 1011.4905 1032.0395 1045.8960 1053.6841 1069.9453 1077.2868 1084.3017 1108.4451 1111.0603 1122.0679 1132.1462 1172.0560 1192.2698 1219.3889 1233.6646 1240.0746 1246.9926 1262.7628 1279.5496 1286.6881 1291.1176 1296.5472 1332.9351 1357.1483 1364.6588 1378.3402 1387.2202 1389.0108 1400.1631 1422.2982 1434.3812 1464.4874 1466.6384 1466.9181 1468.9650 1473.9683 1476.3850 1482.1825 1489.3092 1494.0170 1546.9060 1605.0548 1624.4093 1661.0534 1687.9323 2952.5986 2958.1000 2968.9384 2972.6054 2981.9264 2984.9452 2990.0478 2995.0709 3005.9917 3026.4433 3033.8111 3058.9380 3061.1253 3069.1762 3072.1869 3103.0022 3154.8346 3172.4797 3189.3895 3217.3690 4.7482 7.7946 5.1262 1.8262 3.3557 2.0187 6.0088 4.3409 2.3901 3.4533 2.1209 4.8061 1.5053 4.8998 1.7817 1.1275 5.9359 7.0282 4.1290 5.2719 3.5663 6.3703 4.4931 6.5216 3.1751 3.0618 6.7447 5.7920 2.7739 4.1259 5.0511 4.5509 7.4967 3.8136 5.8905 6.7996 1.0767 1.1284 3.5376 7.9409 5.8889 1.2607 1.4247 6.9430 1.2949 1.3964 1.5346 1.9535 3.5812 1.3075 1.2131 1.8357 3.5681 4.0172 1.5810 4.3468 2.3541 3.0356 2.4574 2.1023 1.4351 2.8931 2.9542 1.7253 1.6323 3.5031 1.3325 1.3136 1.7091 1.3802 1.1040 1.3849 1.0981 1.0922 1.4813 1.6200 1.6842 2.7744 3.0650 1.2177 1.5200 4.4623 1.0914 1.0686 1.0759 1.0454 1.1006 1.0697 1.0427 1.0802 1.0919 3.4011 7.8723 7.1873 7.4228 10.2458 10.4140 1.0591 1.0590 1.0593 1.0363 1.0381 1.0612 1.0979 1.0595 1.1013 1.0999 1.1029 1.0969 1.1033 1.1008 1.0993 1.0985 1.0906 1.0920 1.0931 1.0945 0.0009 0.0044 0.0032 0.0019 0.0056 0.0077 0.0317 0.0252 0.0178 0.0363 0.0255 0.0714 0.0233 0.0901 0.0441 0.0340 0.2109 0.2715 0.1888 0.2772 0.2153 0.4624 0.4263 0.6917 0.3746 0.3724 0.9929 0.9257 0.4558 0.7255 0.9065 1.0542 1.8445 1.0112 1.6493 2.0055 0.3319 0.3596 1.1595 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