Gaussian 09 GINC-KIMIK2031 CBGUSER 000013246 EM64L-G09RevD.01 21-Apr-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 160.12779999999998 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,13.1/rA:35O1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14429.inp" -scrdir="/scratch/" chk=000013246.chk nprocshared=4 mem=7GB #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 000013246 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 13 34 35 1.2321 1.5297 1.5379 1.0974 1.0975 1.5314 1.0948 1.0974 1.536 1.0933 1.099 1.5304 1.0965 1.0875 1.5355 1.098 1.0969 1.5351 1.0956 1.0971 1.5332 1.0979 1.09 1.5334 1.0974 1.0968 1.5296 1.0922 1.097 1.5212 1.0962 1.093 1.521 1.096 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 1 1 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 11 12 12 117.4242 108.0671 108.4678 108.417 107.9185 105.9781 113.7081 108.8097 108.7209 111.1584 108.5912 105.5035 116.5628 110.5302 105.9629 111.38 106.7492 104.7456 111.5034 109.7989 109.6532 109.8004 109.7532 106.1909 117.2476 107.7332 109.0892 107.3805 108.816 105.9988 113.9961 110.0995 108.8616 108.8194 108.8177 105.9282 114.3315 107.7961 110.1892 108.1491 110.3813 105.5655 115.6057 107.9653 109.0747 108.8417 108.5368 106.438 112.7945 110.9295 108.7544 109.3332 108.5252 106.2639 113.8898 109.4293 109.9991 107.0295 109.8437 106.3358 113.9006 110.124 109.8934 107.6971 108.2156 106.734 121.6051 120.4868 117.8302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 10 10 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 1 12 1 12 1 12 1 11 1 11 1 11 57.7222 -66.7521 178.8179 -179.3447 56.181 -58.2491 -64.8749 170.6508 56.2207 59.7527 -68.7418 178.3155 -63.0017 168.5038 55.5611 -177.3694 54.1362 -58.8065 -162.9036 75.1725 -41.1394 -39.7036 -161.6275 82.0606 75.9282 -45.9957 -162.3076 -84.4438 154.3955 39.7584 43.6385 -77.5222 167.8406 157.4211 36.2604 -78.3768 163.7926 41.1839 -74.5269 -74.2843 163.107 47.3963 42.0863 -80.5224 163.7669 -62.5726 177.1505 62.4228 58.772 -61.5049 -176.2326 173.0876 52.8107 -61.917 -58.4916 179.376 64.1059 64.8147 -57.3177 -172.5878 179.8035 57.6711 -57.599 176.8291 53.7907 -62.7297 -63.0909 173.8707 57.3503 51.9353 -71.1031 172.3765 -54.4723 -174.2002 69.3273 67.1916 -52.5364 -169.0088 -177.3546 62.9174 -53.555 -63.085 175.8175 58.5139 60.8381 -60.2593 -177.5629 176.3426 55.2451 -62.0585 -35.2219 147.9751 85.8533 -90.9498 -159.1055 24.0914 113.3537 -69.8058 -124.2061 52.6343 -9.1704 167.67 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7209 LenP2D= 24492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.67D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00307 0.00332 0.00354 0.00376 0.00418 0.00816 0.00953 0.01022 0.01747 0.02013 0.02978 0.03182 0.03290 0.03338 0.03373 0.03477 0.03582 0.03796 0.04278 0.04379 0.04614 0.04711 0.04745 0.04765 0.04813 0.04862 0.04925 0.05196 0.05629 0.05800 0.06151 0.07486 0.08039 0.08439 0.08450 0.08549 0.08642 0.08671 0.08788 0.08820 0.09019 0.09064 0.09107 0.09730 0.10447 0.12333 0.12399 0.12514 0.12593 0.12718 0.12772 0.13029 0.13478 0.14666 0.15867 0.18690 0.21443 0.21963 0.21999 0.23092 0.23290 0.23733 0.25022 0.27551 0.28255 0.28387 0.28739 0.28935 0.29043 0.29158 0.29418 0.29680 0.30054 0.31067 0.32864 0.33696 0.33873 0.33916 0.33944 0.33963 0.33980 0.33994 0.34004 0.34014 0.34028 0.34039 0.34054 0.34085 0.34103 0.34239 0.34292 0.34469 0.34548 0.34623 0.35021 0.35524 0.36252 0.84897 RFO step: Lambda=-2.39396250D-07. 1 2 0.00101625 0.00000091 0.00000059 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.38562 2.93126 2.94087 2.09723 2.09818 2.92638 2.09430 2.09590 2.94238 2.09366 2.09542 2.92519 2.09637 2.08818 2.93779 2.09802 2.09684 2.93061 2.09304 2.09480 2.92333 2.09622 2.08671 2.93311 2.08997 2.09491 2.94870 2.09292 2.09433 2.90005 2.10109 2.08906 2.89446 2.09635 2.08853 2.03734 1.89172 1.90037 1.89190 1.88174 1.85232 1.99660 1.90350 1.89954 1.90071 1.91327 1.84406 2.03640 1.91595 1.86334 1.91626 1.88421 1.83611 1.97371 1.91951 1.89006 1.92537 1.90219 1.84833 2.04471 1.88996 1.89519 1.87867 1.89700 1.84877 2.00794 1.90206 1.91396 1.88646 1.89804 1.84861 1.99343 1.89374 1.92565 1.89094 1.90994 1.84374 1.99729 1.89022 1.92271 1.89338 1.88618 1.86985 1.97877 1.92437 1.91108 1.90633 1.88780 1.85077 1.99845 1.89725 1.94756 1.85430 1.91620 1.84084 1.97589 1.89317 1.91878 1.90014 1.88220 1.89203 2.11336 2.11483 2.05488 1.00058 -1.13246 -3.13622 3.14158 1.00854 -0.99522 -1.13392 3.01622 1.01247 1.03764 -1.15606 -3.13761 -1.10328 2.98622 1.00467 -3.10138 0.98812 -0.99344 -2.84487 1.27729 -0.73493 -0.71030 -2.87133 1.39964 1.29938 -0.86165 -2.87387 -1.47632 2.67962 0.67975 0.71721 -1.41003 2.87328 2.71002 0.58278 -1.41710 2.85890 0.73763 -1.27862 -1.26649 2.89543 0.87918 0.75585 -1.36542 2.90152 -1.12141 3.05069 1.03854 1.01168 -1.09941 -3.11156 3.00663 0.89554 -1.11660 -1.00053 -3.11474 1.12862 1.12917 -0.98503 -3.02486 3.12850 1.01430 -1.02553 3.09069 0.94720 -1.08269 -1.07985 3.05984 1.02995 0.92232 -1.22118 3.03211 -0.98521 -3.05536 1.20493 1.12725 -0.94290 -2.96580 -3.13419 1.07884 -0.94406 -1.05926 3.11300 1.04693 1.09417 -1.01676 -3.08283 3.10105 0.99013 -1.07595 -0.53817 2.61930 1.55608 -1.56964 -2.74463 0.41284 1.92942 -1.22806 -2.24678 0.87892 -0.19738 2.92832 -0.00004 0.00004 -0.00003 0.00004 0.00004 0.00007 0.00005 0.00004 0.00000 0.00003 0.00004 0.00005 0.00006 0.00002 0.00003 0.00004 0.00005 0.00003 0.00001 0.00004 0.00003 0.00005 0.00006 -0.00003 0.00002 0.00007 0.00001 0.00003 0.00004 0.00010 0.00004 0.00001 0.00008 0.00003 0.00006 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00008 0.00001 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00006 0.00000 -0.00001 -0.00007 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00010 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00006 -0.00002 0.00008 -0.00002 0.00002 0.00001 0.00004 0.00004 -0.00008 -0.00002 0.00000 0.00001 -0.00013 -0.00003 0.00009 -0.00003 0.00009 0.00004 0.00004 -0.00002 0.00006 -0.00009 0.00002 0.00000 -0.00014 0.00005 0.00002 0.00008 -0.00001 0.00002 -0.00006 0.00001 0.00007 -0.00001 0.00001 -0.00003 -0.00006 -0.00002 0.00001 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-0.00037 -0.00036 -0.00052 -0.00051 -0.00057 -0.00056 -0.00048 -0.00047 0.00074 0.00073 0.00077 0.00077 0.00057 0.00057 -0.00001 0.00008 0.00002 0.00009 0.00008 0.00011 0.00007 0.00010 0.00008 0.00004 0.00010 0.00008 0.00017 -0.00001 0.00017 0.00008 0.00011 0.00018 -0.00002 0.00011 0.00000 0.00012 0.00005 -0.00004 0.00005 0.00016 0.00031 0.00003 0.00010 0.00019 0.00008 0.00007 0.00010 0.00000 0.00012 0.00007 -0.00005 0.00005 -0.00024 0.00014 0.00002 0.00012 -0.00003 0.00001 -0.00002 -0.00012 0.00003 -0.00016 -0.00005 0.00011 0.00005 0.00006 0.00001 -0.00015 0.00015 -0.00009 0.00015 -0.00012 0.00006 0.00030 0.00012 -0.00023 -0.00002 -0.00019 0.00002 -0.00003 -0.00017 -0.00010 0.00005 0.00001 0.00025 0.00003 -0.00011 0.00003 -0.00003 0.00000 0.00008 0.00015 -0.00010 -0.00010 0.00013 0.00004 -0.00013 0.00023 0.00004 0.00007 -0.00030 -0.00004 -0.00002 0.00015 0.00018 -0.00017 0.00013 -0.00021 -0.00008 -0.00066 -0.00005 -0.00026 0.00051 0.00026 0.00025 0.00025 -0.00003 -0.00022 0.00087 0.00083 0.00081 0.00056 0.00052 0.00049 0.00059 0.00055 0.00052 -0.00094 -0.00084 -0.00088 -0.00073 -0.00062 -0.00067 -0.00070 -0.00060 -0.00064 -0.00062 -0.00082 -0.00092 -0.00058 -0.00078 -0.00089 -0.00062 -0.00082 -0.00093 0.00124 0.00096 0.00100 0.00108 0.00081 0.00085 0.00115 0.00088 0.00091 -0.00106 -0.00099 -0.00114 -0.00086 -0.00079 -0.00094 -0.00077 -0.00069 -0.00085 -0.00188 -0.00178 -0.00182 -0.00154 -0.00143 -0.00148 -0.00162 -0.00152 -0.00157 -0.00017 -0.00035 -0.00008 -0.00036 -0.00055 -0.00028 -0.00003 -0.00021 0.00006 0.00003 0.00022 0.00019 -0.00011 0.00008 0.00004 -0.00004 0.00015 0.00012 0.00093 0.00054 0.00063 0.00099 0.00060 0.00068 0.00093 0.00054 0.00062 0.00227 0.00209 0.00196 0.00226 0.00208 0.00196 0.00205 0.00188 0.00175 0.00129 0.00123 0.00170 0.00164 0.00158 0.00151 -0.00214 -0.00207 -0.00228 -0.00221 -0.00156 -0.00149 -0.00001 0.00009 -0.00004 0.00008 0.00007 0.00013 0.00008 0.00008 0.00003 0.00004 0.00009 0.00009 0.00014 0.00001 0.00011 0.00007 0.00010 0.00011 -0.00001 0.00009 0.00003 0.00010 0.00008 -0.00008 0.00004 0.00014 0.00021 0.00004 0.00008 0.00017 0.00008 0.00005 0.00009 0.00001 0.00011 0.00002 -0.00008 0.00013 -0.00027 0.00016 0.00003 0.00017 0.00001 -0.00007 -0.00003 -0.00012 0.00004 -0.00030 -0.00007 0.00020 0.00001 0.00016 0.00004 -0.00012 0.00013 -0.00003 0.00006 -0.00009 0.00007 0.00015 0.00016 -0.00021 0.00006 -0.00021 0.00004 -0.00008 -0.00016 -0.00003 0.00005 0.00002 0.00023 -0.00002 -0.00013 0.00004 0.00000 0.00002 0.00011 0.00001 -0.00005 -0.00007 0.00013 0.00004 -0.00007 0.00022 0.00002 0.00003 -0.00017 -0.00009 -0.00003 0.00004 0.00018 -0.00014 0.00015 -0.00021 -0.00001 -0.00050 -0.00001 -0.00018 0.00034 0.00020 0.00019 0.00021 -0.00001 -0.00021 0.00124 0.00116 0.00114 0.00083 0.00075 0.00074 0.00090 0.00082 0.00081 -0.00150 -0.00122 -0.00134 -0.00120 -0.00092 -0.00103 -0.00119 -0.00090 -0.00102 -0.00117 -0.00126 -0.00139 -0.00107 -0.00116 -0.00129 -0.00110 -0.00119 -0.00132 0.00182 0.00150 0.00148 0.00149 0.00117 0.00115 0.00163 0.00131 0.00129 -0.00082 -0.00070 -0.00087 -0.00069 -0.00058 -0.00074 -0.00064 -0.00052 -0.00069 -0.00199 -0.00188 -0.00196 -0.00162 -0.00151 -0.00159 -0.00165 -0.00154 -0.00162 -0.00004 -0.00018 -0.00003 -0.00026 -0.00040 -0.00025 0.00004 -0.00010 0.00005 0.00077 0.00082 0.00082 0.00058 0.00063 0.00064 0.00072 0.00077 0.00078 0.00082 0.00047 0.00045 0.00086 0.00051 0.00049 0.00086 0.00052 0.00050 0.00172 0.00163 0.00151 0.00178 0.00169 0.00156 0.00161 0.00151 0.00139 0.00078 0.00072 0.00114 0.00108 0.00110 0.00104 -0.00140 -0.00134 -0.00151 -0.00144 -0.00099 -0.00093 2.38561 2.93135 2.94083 2.09731 2.09825 2.92651 2.09438 2.09598 2.94241 2.09369 2.09551 2.92528 2.09651 2.08820 2.93790 2.09809 2.09693 2.93072 2.09303 2.09489 2.92336 2.09632 2.08679 2.93303 2.09001 2.09505 2.94891 2.09297 2.09442 2.90021 2.10117 2.08911 2.89454 2.09636 2.08864 2.03735 1.89165 1.90051 1.89163 1.88190 1.85235 1.99677 1.90351 1.89946 1.90068 1.91315 1.84410 2.03611 1.91588 1.86354 1.91628 1.88437 1.83615 1.97359 1.91963 1.89003 1.92543 1.90209 1.84839 2.04486 1.89012 1.89498 1.87873 1.89679 1.84881 2.00785 1.90190 1.91393 1.88650 1.89807 1.84884 1.99341 1.89361 1.92569 1.89094 1.90995 1.84385 1.99730 1.89017 1.92264 1.89351 1.88622 1.86978 1.97899 1.92439 1.91111 1.90616 1.88771 1.85074 1.99849 1.89744 1.94743 1.85445 1.91600 1.84083 1.97538 1.89316 1.91860 1.90048 1.88239 1.89222 2.11357 2.11482 2.05468 1.00182 -1.13131 -3.13508 -3.14077 1.00929 -0.99448 -1.13302 3.01704 1.01327 1.03613 -1.15728 -3.13895 -1.10447 2.98530 1.00363 -3.10256 0.98721 -0.99446 -2.84604 1.27603 -0.73632 -0.71138 -2.87248 1.39835 1.29827 -0.86284 -2.87519 -1.47451 2.68112 0.68123 0.71871 -1.40885 2.87444 2.71165 0.58409 -1.41580 2.85808 0.73693 -1.27948 -1.26718 2.89486 0.87844 0.75521 -1.36594 2.90083 -1.12340 3.04881 1.03659 1.01006 -1.10092 -3.11314 3.00498 0.89400 -1.11822 -1.00057 -3.11491 1.12859 1.12891 -0.98543 -3.02511 3.12854 1.01420 -1.02548 3.09146 0.94802 -1.08187 -1.07927 3.06047 1.03059 0.92304 -1.22041 3.03289 -0.98439 -3.05489 1.20538 1.12810 -0.94239 -2.96531 -3.13333 1.07936 -0.94356 -1.05753 3.11463 1.04843 1.09594 -1.01507 -3.08127 3.10266 0.99164 -1.07456 -0.53740 2.62002 1.55721 -1.56856 -2.74353 0.41388 1.92802 -1.22940 -2.24829 0.87747 -0.19837 2.92739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000023 0.004871 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.980154e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 13 34 35 1.2624 1.5512 1.5562 1.1098 1.1103 1.5486 1.1083 1.1091 1.557 1.1079 1.1089 1.5479 1.1094 1.105 1.5546 1.1102 1.1096 1.5508 1.1076 1.1085 1.547 1.1093 1.1042 1.5521 1.106 1.1086 1.5604 1.1075 1.1083 1.5346 1.1118 1.1055 1.5317 1.1093 1.1052 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 1 1 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 11 12 12 116.7308 108.3878 108.8833 108.3978 107.816 106.1299 114.3969 109.0625 108.8354 108.9027 109.6226 105.6566 116.6774 109.7761 106.7616 109.7938 107.9575 105.2014 113.0853 109.9796 108.2925 110.3158 108.9872 105.9012 117.1532 108.2865 108.5862 107.6397 108.69 105.927 115.0464 108.98 109.6616 108.086 108.7498 105.9176 114.2154 108.5034 110.3318 108.3429 109.4314 105.6387 114.4362 108.3016 110.1633 108.4829 108.07 107.1347 113.3753 110.2584 109.4966 109.2249 108.1629 106.0412 114.5028 108.7046 111.587 106.2434 109.7904 105.4726 113.2099 108.4708 109.9381 108.8699 107.8419 108.4052 121.0866 121.1707 117.7362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 10 10 34 34 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 1 12 1 12 1 12 1 11 1 11 1 57.3291 -64.8854 -179.6921 -180.0005 57.7849 -57.0217 -64.9689 172.8166 58.01 59.4521 -66.2371 -179.7717 -63.213 171.0977 57.5631 -177.6958 56.6149 -56.9197 -162.999 73.1835 -42.1082 -40.6974 -164.5149 80.1934 74.4488 -49.3688 -164.6604 -84.5871 153.531 38.9466 41.0933 -80.7886 164.627 155.2725 33.3906 -81.1937 163.8028 42.2632 -73.2593 -72.5645 165.896 50.3735 43.3068 -78.2328 166.2447 -64.2519 174.7916 59.5042 57.9649 -62.9915 -178.279 172.2672 51.3107 -63.9767 -57.3264 -178.4612 64.665 64.6969 -56.4379 -173.3118 179.25 58.1151 -58.7587 177.0837 54.2706 -62.0338 -61.8708 175.316 59.0116 52.8448 -69.9683 173.7273 -56.4483 -175.0592 69.0371 64.5865 -54.0244 -169.9281 -179.576 61.8131 -54.0906 -60.6911 178.3618 59.9844 62.6911 -58.2561 -176.6334 177.6772 56.73 -61.6473 -30.835 150.0749 89.1566 -89.9335 -157.256 23.6539 110.5478 -70.3629 -128.731 50.3583 -11.3091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.421551 4.605549 4.995965 3.703424 4.545067 3.126315 3.123632 2.596157 2.581599 1.534638 1.531680 0.000000 6.560106 1.109807 2.173435 2.178020 3.539016 2.917715 4.738044 3.980083 6.053523 5.053656 6.275528 6.268439 6.214828 0.000000 6.664113 1.110308 2.180288 2.170719 2.888264 3.567371 4.372173 4.438248 5.471462 5.032219 5.723481 6.214673 6.076555 1.774576 0.000000 4.339770 2.181102 1.108254 2.936251 2.176760 2.982875 2.680696 2.943635 4.084874 4.066553 4.481861 4.760486 4.275638 2.480364 3.090065 0.000000 5.618040 2.178772 1.109102 3.572093 2.186723 4.256063 2.951638 4.505852 4.433329 5.397347 5.211945 6.119916 5.468012 2.472248 2.486670 1.766853 0.000000 5.417334 2.194563 2.958524 1.107915 2.930396 2.195492 4.252375 2.793787 4.856571 2.848634 4.415596 4.209305 4.543518 3.093536 2.479530 3.401409 3.933893 0.000000 6.739151 2.155635 3.551406 1.108850 4.177739 2.172219 5.556343 3.532776 6.421318 4.046170 6.087921 5.552593 6.020121 2.448108 2.434953 3.899200 4.330347 1.761047 0.000000 5.101691 2.970979 2.191510 3.696544 1.109352 4.658769 2.195268 4.571355 2.981044 4.724584 3.669251 5.258784 4.535617 3.933145 2.824490 3.085775 2.459722 3.312218 4.523893 0.000000 3.948121 2.707235 2.166409 2.703206 1.105018 3.301158 2.174913 2.956969 2.739223 2.957263 2.687679 3.603787 3.182723 3.743215 3.041193 2.628279 3.073989 2.164966 3.704364 1.767327 0.000000 5.733479 3.528556 4.326531 2.177560 4.825112 1.110223 5.760813 2.166900 6.444787 2.811539 5.759085 4.278432 5.135454 3.723608 4.307732 4.092188 5.317047 2.654647 2.327506 5.573977 4.145365 0.000000 5.462503 2.752080 3.314336 2.181035 4.266183 1.109598 5.088183 2.180268 6.120095 3.536889 5.825796 4.773726 5.177587 2.602427 3.778416 2.830781 4.140998 3.087460 2.636894 5.113430 3.976994 1.771976 0.000000 2.618401 4.081974 2.691662 4.512591 2.176721 4.425583 1.107589 3.540549 2.167546 4.055193 2.875529 3.957589 2.812537 4.697490 4.735857 2.318048 3.149481 4.452145 5.610150 3.090669 2.623906 5.436993 4.616146 0.000000 4.079800 4.424217 2.941734 5.242847 2.186241 5.613191 1.108521 5.019869 2.176928 5.403978 3.544521 5.377013 4.131991 5.086752 4.717264 3.115484 2.885205 5.091206 6.257619 2.470783 3.082353 6.661924 5.806042 1.768905 0.000000 3.693949 4.394406 4.300967 3.574725 4.553169 2.177585 4.795526 1.109272 5.337211 2.168786 4.641690 2.839727 3.501640 4.677902 5.398196 3.587879 5.285099 3.839688 4.327144 5.589646 4.009956 2.499309 2.438581 4.096247 5.731488 0.000000 2.974709 3.278247 2.755732 2.924402 2.848751 2.197520 3.073410 1.104240 3.817709 2.179220 3.470577 2.784305 2.720090 3.795346 4.229755 2.122349 3.744571 3.065422 3.960197 3.926838 2.488270 3.091269 2.546312 2.469387 4.001760 1.763583 0.000000 2.778262 6.041152 4.733765 6.307498 3.540231 6.359619 2.169182 5.253372 1.105962 5.079460 2.172714 4.370879 2.870667 6.856948 6.428169 4.678400 5.091820 5.865645 7.383487 3.945727 3.761543 7.229055 6.801557 2.452560 2.474357 5.808171 4.388066 0.000000 3.987996 5.490380 4.397281 5.785924 2.915434 6.246356 2.195263 5.437187 1.108580 5.080344 2.169219 4.738795 3.523841 6.453977 5.589367 4.752038 4.740847 5.155496 6.758566 2.857631 3.087174 7.080720 6.836629 3.090565 2.508466 6.255065 4.701769 1.781723 0.000000 3.936238 3.937902 3.987779 2.900546 3.367419 2.822126 4.023847 2.192300 4.036256 1.107527 2.991714 2.190779 2.849357 4.822165 4.428842 4.046407 5.065805 2.162665 3.672149 4.004356 2.296584 3.108217 3.859415 4.057523 5.098103 3.092756 2.588939 4.907108 4.529900 0.000000 4.392176 4.962215 5.187335 3.648386 4.897333 2.870172 5.411596 2.183062 5.444051 1.108274 4.244766 2.177431 3.514328 5.594797 5.628024 4.958256 6.295557 3.275711 4.186455 5.664158 3.913956 2.627152 3.822978 5.146734 6.500691 2.490351 3.091318 6.135130 6.094081 1.770096 0.000000 2.917479 6.399484 5.549000 6.097437 4.186250 6.097849 3.545276 4.906928 2.179951 4.025180 1.111848 3.085431 2.132107 7.370953 6.740040 5.583908 6.262788 5.350849 7.061874 4.564341 3.723668 6.667906 6.864354 3.836159 4.345181 5.497001 4.498369 2.452744 2.499053 3.754680 4.850777 0.000000 3.298873 4.851519 4.265660 4.454740 2.937465 4.678290 2.962048 3.771613 2.212195 2.898430 1.105484 2.685185 2.173942 5.877808 5.132149 4.477926 5.102213 3.629359 5.369541 3.315332 2.189842 5.247902 5.535622 3.388123 3.941579 4.613366 3.486774 3.100611 2.489801 2.278525 3.773911 1.764684 0.000000 3.187289 6.238403 5.907501 5.302690 5.042693 4.782253 4.961448 3.534004 4.320288 2.182263 2.812824 1.109341 2.162352 7.068597 6.809863 5.700001 6.924024 4.655634 6.089746 5.735078 4.140036 4.920125 5.666589 4.800381 6.036316 3.823544 3.805134 4.765566 4.943966 2.495093 2.468975 2.924149 2.718454 0.000000 2.532602 6.145701 5.723134 5.286349 5.228135 4.317262 4.987479 2.850884 4.721972 2.198280 3.524891 1.105204 2.145891 6.761029 6.954530 5.191166 6.719464 4.992036 6.128270 6.158971 4.506953 4.504444 4.935743 4.437491 6.022065 2.645892 3.113632 4.974709 5.622286 3.105043 2.521922 3.904458 3.751247 1.796198 0.000000 0.9571167 0.6183709 0.4357074 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= 174 174 174 174 174 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7199 LenP2D= 24374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.79D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 174 174 174 174 174 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.555205326737 -544.693514722792 -0.138309396055 -544.864210925832 -0.170696203040 -544.216758860524 0.647452065308 -544.861954804074 -0.645195943550 -544.937159058176 -0.075204254101 -544.937414425550 -0.000255367374 -544.937467740973 -0.000053315423 -544.937470419800 -0.000002678827 -544.937713194751 -0.000242774951 -544.937713503664 -0.000000308913 -544.937713440035 0.000000063629 -544.937713523797 -0.000000083762 -544.937713527999 -0.000000004202 -544.937713528068 -0.000000000068 -544.937713528062 0.000000000006 -544.937713528 16 5.427290217331e+02 -3.017156201688e+03 1.054237708290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39903556e-01 1.12179117e-01 -9.99024114e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014366326 -0.009488550 0.040201846 0.002781374 -0.001486810 -0.000135405 0.002931236 -0.001355486 -0.003604399 0.007129802 -0.000327013 0.001766672 -0.000469564 -0.002433033 0.008339906 -0.002303327 0.001504643 -0.002407673 -0.002735823 0.000075048 -0.004027791 0.001163855 0.001822086 0.000028171 -0.005575531 -0.006512292 0.003993726 0.003717379 0.001876056 0.001435489 0.007852713 -0.001108277 0.001482879 -0.006235245 0.001798716 0.001190918 0.007536462 0.010418702 -0.028777567 0.006517443 0.001027110 0.004873220 0.003489755 -0.004451809 -0.006283999 -0.005259034 0.004217880 0.005630079 0.002779896 -0.006546072 0.003527632 -0.006941665 0.000004881 -0.005924276 0.006017044 0.001550346 -0.003697065 0.001879341 -0.005205594 -0.005893982 -0.000742816 0.009536529 -0.005053071 0.002501835 0.007527218 -0.002063123 0.004272865 -0.001364081 0.006574431 0.000233591 0.004908360 0.005381236 -0.000900128 -0.006737814 0.003089911 -0.002311168 0.004983818 0.005377319 -0.004084946 -0.008263842 0.002885938 -0.005177582 -0.000851490 0.003233803 -0.000884867 -0.004352089 -0.006727632 0.003064888 -0.005846276 -0.007055854 0.002065554 0.006300157 -0.003399546 -0.007899866 0.000495606 -0.003767003 0.003840330 0.003316935 -0.006908422 -0.002613010 0.002427633 -0.009075348 -0.001274463 0.002538804 0.005788981 0.040201846 0.006800547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -544.944250866810 -544.944304173127 -0.000053306316 -544.944303806446 0.000000366681 -544.944304575048 -0.000000768602 -544.944608295798 -0.000303720750 -544.944608493559 -0.000000197761 -544.944608464047 0.000000029512 -544.944608556937 -0.000000092890 -544.944608572575 -0.000000015638 -544.944608572646 -0.000000000071 -544.944608572649 -0.000000000004 -544.944608573 11 5.419390077682e+02 -2.997147749591e+03 1.044733166925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749214 -9.983373 -9.902493 -9.902484 -9.902338 -9.891940 -9.889177 -9.888074 -9.887233 -9.886543 -9.883356 -9.882461 -9.881849 -0.944022 -0.738650 -0.720099 -0.714090 -0.671880 -0.660248 -0.607357 -0.593008 -0.553715 -0.528103 -0.508015 -0.486917 -0.457100 -0.431822 -0.420656 -0.413349 -0.400109 -0.393915 -0.382417 -0.372071 -0.369938 -0.360130 -0.339514 -0.336549 -0.327008 -0.323910 -0.317673 -0.311796 -0.298913 -0.293659 -0.287495 -0.278246 -0.276258 -0.273449 -0.260315 -0.259169 -0.257075 -0.191713 -0.061540 0.063691 0.079970 0.081958 0.094327 0.102753 0.110805 0.118382 0.123998 0.128628 0.135618 0.139732 0.143969 0.149666 0.154364 0.158859 0.162705 0.168093 0.171819 0.177472 0.181675 0.191156 0.201529 0.203012 0.210429 0.211383 0.214027 0.220628 0.226511 0.231880 0.233921 0.237278 0.248705 0.261573 0.262413 0.280980 0.292313 0.298940 0.305248 0.312244 0.319196 0.322419 0.332031 0.347303 0.356015 0.361425 0.373553 0.379183 0.382561 0.409531 0.415566 0.433290 0.436889 0.440493 0.442646 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13254 0.85913 0.97664 0.86611 0.97181 1.32379 1.07004 0.34303 0.43680 0.23491 1.17433 0.81423 0.72415 0.62848 0.87951 0.86349 0.89913 0.16386 0.09838 0.15917 1.17431 0.81423 0.72309 0.63027 0.86430 0.90524 0.88156 0.06065 0.16183 0.15811 1.17431 0.81426 0.72221 0.63769 0.91087 0.85492 0.88161 0.14501 0.07913 0.16964 1.17429 0.81423 0.72329 0.61744 0.86230 0.91616 0.88034 0.04743 0.20432 0.15828 1.17432 0.81424 0.72294 0.63938 0.86167 0.89069 0.89370 0.11079 0.12812 0.14475 1.17429 0.81423 0.72211 0.63677 0.84735 0.92069 0.88787 0.04355 0.17641 0.15741 1.17429 0.81422 0.72243 0.63313 0.85955 0.92415 0.87422 0.04618 0.19466 0.13054 1.17431 0.81424 0.72365 0.63317 0.89507 0.84955 0.90414 0.13802 0.11983 0.13870 1.17431 0.81425 0.72414 0.62920 0.83547 0.92047 0.89091 0.05413 0.20718 0.14279 1.17427 0.81416 0.72494 0.65477 0.91703 0.86790 0.89156 0.21067 0.08527 0.18742 1.17428 0.81414 0.72444 0.67582 0.86761 0.87562 0.93121 0.10394 0.13397 0.20262 1.17473 0.81383 0.79593 0.37742 0.66434 0.91194 0.84290 0.15401 0.02013 0.02570 0.51441 0.28722 0.51427 0.29561 0.51575 0.29405 0.51460 0.28855 0.51623 0.29259 0.51506 0.29270 0.51462 0.27790 0.52069 0.27808 0.51400 0.30516 0.51332 0.29046 0.51288 0.27364 0.51453 0.28913 0.51365 0.28411 0.51905 0.25153 0.51202 0.26412 0.51371 0.29153 0.51626 0.29075 0.51360 0.27419 0.50546 0.26055 0.51354 0.26295 0.50932 0.27728 0.50884 0.26051 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.214820 -0.404727 -0.373586 -0.389638 -0.398065 -0.380591 -0.380671 -0.373370 -0.390674 -0.392858 -0.527983 -0.503658 0.219065 0.198365 0.190118 0.190197 0.196860 0.191179 0.192239 0.207471 0.201230 0.180835 0.196219 0.213486 0.196345 0.202239 0.229416 0.223865 0.194767 0.192990 0.212207 0.233981 0.223508 0.213408 0.230649 0.00000 5.27554430e-01 1.47502258e-01 -1.03523346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3409 0.3749 -2.6313 2.9770 -85.8836 -78.6059 -85.1326 0.4353 7.8291 -1.0037 -2.6762 4.6015 -1.9253 0.4353 7.8291 -1.0037 -8.2868 7.6222 0.7613 -9.3024 -0.3006 -17.9145 1.9172 0.3557 1.3503 3.2938 -2079.8936 -1297.8969 -371.6314 3.1920 43.1288 -14.6601 7.2650 2.9619 7.7719 -559.7890 -422.6456 -280.1210 -7.5292 -6.6988 0.0692 0 -544.9446086 7.092E-9 3.872E-5 -1.9896805,3.4210803,-1.4313998,0.3236649,5.8207771,-0.7462523 C01 [X(C12H22O1)] 0.5275544 0.1475023 -1.0352335 @ 0.000026732 0.000031671 -0.000021723 -0.000058496 -0.000007830 -0.000031879 0.000010982 0.000031939 0.000016524 0.000078231 -0.000016942 0.000031901 -0.000007197 0.000008113 -0.000028407 -0.000020725 -0.000031443 -0.000060247 -0.000054810 -0.000005941 0.000075815 0.000018137 -0.000019622 0.000030315 -0.000012424 0.000117509 0.000010985 -0.000030377 -0.000031219 0.000057563 0.000010901 -0.000071285 -0.000070104 0.000027213 0.000058223 -0.000085999 -0.000025444 -0.000038292 0.000180793 0.000032963 0.000009545 0.000015104 0.000004489 -0.000032238 -0.000039424 -0.000025311 0.000034592 0.000020456 0.000005978 -0.000038918 0.000005775 -0.000018408 -0.000009869 -0.000027619 0.000036471 0.000002976 -0.000025771 -0.000008857 -0.000045406 -0.000049133 -0.000027503 0.000024956 0.000001697 0.000007583 0.000032499 -0.000022215 0.000031594 -0.000020361 0.000038772 0.000022501 0.000028390 -0.000007689 -0.000007336 -0.000044449 -0.000003079 0.000023045 0.000030973 0.000039190 -0.000012547 -0.000064266 -0.000013746 -0.000024230 -0.000007261 0.000016330 -0.000007091 -0.000044436 -0.000045357 0.000005951 -0.000013039 -0.000026309 0.000024854 0.000037691 -0.000014363 -0.000041014 0.000017667 -0.000008686 0.000018224 0.000013411 0.000009123 -0.000017034 0.000004865 -0.000017572 0.000012956 0.000057798 0.000048977 160.12779999999998 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,13.1/rA:35O1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000013246 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,13.1/rA:35O1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10795.inp" -scrdir="/scratch/" chk=000013246-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013246 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000044 0.010115 0.003004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.5309611269 174 400 174 51 51 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 35 35 35 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 0 160.12779999999998 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,13.1/rA:35O1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.907080 0.000000 4.888613 1.551154 0.000000 5.675649 1.556244 2.645673 0.000000 4.189504 2.605483 1.548574 3.187673 0.000000 5.059692 2.649919 3.258210 1.557039 3.844721 0.000000 3.259725 3.961011 2.583413 4.493311 1.547944 4.759826 0.000000 3.585433 3.503825 3.448349 2.655290 3.583624 1.554612 4.041981 0.000000 2.924279 5.154384 3.969008 5.373722 2.614140 5.587021 1.550814 4.618212 0.000000 3.485832 4.334253 4.300886 3.258835 3.897250 2.604370 4.311731 1.546960 4.381317 0.000000 2.439151 5.324482 4.458278 5.082668 3.152185 5.100468 2.608769 3.962990 1.552137 3.282812 0.000000 2.437495 5.518368 5.104512 4.677148 4.415812 3.997344 4.295600 2.596786 3.938355 1.560385 2.624707 0.000000 1.262417 5.421550 4.605550 4.995965 3.703425 4.545067 3.126315 3.123632 2.596158 2.581599 1.534639 1.531680 0.000000 6.560106 1.109806 2.173435 2.178021 3.539016 2.917715 4.738044 3.980083 6.053522 5.053656 6.275529 6.268439 6.214828 0.000000 6.664114 1.110309 2.180288 2.170720 2.888264 3.567372 4.372173 4.438248 5.471462 5.032220 5.723481 6.214674 6.076556 1.774576 0.000000 4.339770 2.181101 1.108254 2.936251 2.176761 2.982875 2.680696 2.943635 4.084875 4.066553 4.481861 4.760487 4.275638 2.480363 3.090065 0.000000 5.618040 2.178771 1.109102 3.572093 2.186723 4.256063 2.951637 4.505852 4.433329 5.397347 5.211944 6.119916 5.468011 2.472248 2.486670 1.766853 0.000000 5.417334 2.194563 2.958524 1.107915 2.930395 2.195492 4.252374 2.793787 4.856570 2.848635 4.415596 4.209305 4.543518 3.093536 2.479530 3.401409 3.933893 0.000000 6.739151 2.155635 3.551406 1.108851 4.177739 2.172219 5.556343 3.532776 6.421318 4.046170 6.087921 5.552593 6.020121 2.448107 2.434953 3.899200 4.330347 1.761047 0.000000 5.101691 2.970978 2.191510 3.696544 1.109352 4.658769 2.195269 4.571355 2.981044 4.724584 3.669251 5.258784 4.535617 3.933145 2.824490 3.085776 2.459722 3.312217 4.523892 0.000000 3.948121 2.707235 2.166409 2.703206 1.105018 3.301158 2.174913 2.956968 2.739223 2.957263 2.687679 3.603787 3.182723 3.743215 3.041193 2.628279 3.073988 2.164965 3.704363 1.767327 0.000000 5.733479 3.528556 4.326531 2.177559 4.825112 1.110222 5.760812 2.166899 6.444786 2.811539 5.759085 4.278432 5.135454 3.723608 4.307733 4.092188 5.317046 2.654647 2.327506 5.573976 4.145365 0.000000 5.462503 2.752079 3.314336 2.181035 4.266183 1.109598 5.088182 2.180268 6.120095 3.536889 5.825797 4.773727 5.177587 2.602427 3.778417 2.830780 4.140998 3.087460 2.636894 5.113430 3.976994 1.771976 0.000000 2.618401 4.081973 2.691662 4.512592 2.176722 4.425582 1.107589 3.540548 2.167546 4.055192 2.875530 3.957589 2.812537 4.697490 4.735857 2.318049 3.149481 4.452144 5.610150 3.090670 2.623906 5.436993 4.616146 0.000000 4.079801 4.424217 2.941734 5.242847 2.186241 5.613191 1.108521 5.019869 2.176927 5.403978 3.544521 5.377013 4.131991 5.086752 4.717264 3.115485 2.885204 5.091205 6.257619 2.470783 3.082353 6.661924 5.806042 1.768906 0.000000 3.693949 4.394405 4.300966 3.574725 4.553169 2.177584 4.795525 1.109272 5.337211 2.168785 4.641690 2.839727 3.501640 4.677902 5.398195 3.587879 5.285098 3.839688 4.327144 5.589646 4.009955 2.499308 2.438581 4.096247 5.731488 0.000000 2.974709 3.278247 2.755732 2.924402 2.848751 2.197520 3.073410 1.104239 3.817708 2.179220 3.470578 2.784306 2.720090 3.795346 4.229755 2.122349 3.744571 3.065421 3.960197 3.926838 2.488269 3.091268 2.546312 2.469387 4.001760 1.763583 0.000000 2.778262 6.041151 4.733764 6.307498 3.540230 6.359618 2.169182 5.253372 1.105962 5.079459 2.172714 4.370879 2.870667 6.856947 6.428168 4.678400 5.091819 5.865644 7.383487 3.945727 3.761543 7.229055 6.801557 2.452560 2.474357 5.808171 4.388066 0.000000 3.987996 5.490379 4.397281 5.785924 2.915433 6.246356 2.195263 5.437187 1.108580 5.080344 2.169219 4.738796 3.523841 6.453977 5.589367 4.752038 4.740846 5.155495 6.758566 2.857631 3.087174 7.080719 6.836629 3.090565 2.508466 6.255064 4.701769 1.781723 0.000000 3.936238 3.937902 3.987778 2.900545 3.367418 2.822125 4.023847 2.192300 4.036256 1.107527 2.991714 2.190779 2.849357 4.822164 4.428842 4.046407 5.065804 2.162665 3.672149 4.004356 2.296583 3.108217 3.859415 4.057522 5.098103 3.092756 2.588939 4.907108 4.529900 0.000000 4.392177 4.962215 5.187336 3.648386 4.897333 2.870172 5.411596 2.183063 5.444052 1.108274 4.244766 2.177432 3.514328 5.594798 5.628024 4.958257 6.295557 3.275711 4.186455 5.664158 3.913956 2.627151 3.822978 5.146734 6.500692 2.490351 3.091318 6.135130 6.094081 1.770097 0.000000 2.917479 6.399484 5.549000 6.097437 4.186250 6.097849 3.545276 4.906928 2.179952 4.025180 1.111848 3.085431 2.132107 7.370953 6.740041 5.583909 6.262788 5.350849 7.061874 4.564341 3.723669 6.667906 6.864354 3.836159 4.345181 5.497000 4.498369 2.452744 2.499053 3.754681 4.850778 0.000000 3.298873 4.851519 4.265660 4.454740 2.937464 4.678289 2.962048 3.771613 2.212195 2.898430 1.105484 2.685185 2.173942 5.877808 5.132149 4.477926 5.102213 3.629358 5.369541 3.315332 2.189842 5.247902 5.535622 3.388123 3.941578 4.613366 3.486773 3.100610 2.489801 2.278525 3.773911 1.764684 0.000000 3.187290 6.238404 5.907502 5.302691 5.042693 4.782253 4.961448 3.534005 4.320289 2.182264 2.812825 1.109341 2.162352 7.068598 6.809864 5.700002 6.924024 4.655635 6.089746 5.735078 4.140036 4.920125 5.666590 4.800382 6.036317 3.823544 3.805134 4.765566 4.943966 2.495094 2.468975 2.924149 2.718455 0.000000 2.532602 6.145700 5.723134 5.286348 5.228134 4.317262 4.987478 2.850884 4.721972 2.198279 3.524891 1.105204 2.145890 6.761028 6.954530 5.191165 6.719463 4.992036 6.128269 6.158970 4.506953 4.504443 4.935742 4.437490 6.022064 2.645892 3.113631 4.974708 5.622286 3.105043 2.521922 3.904458 3.751247 1.796199 0.000000 C12H22O 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 0 160.12779999999998 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,13.1/rA:35O1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9571167 0.6183709 0.4357074 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= 7503 NPrTT= 36924 LenC2= 7199 LenP2D= 24374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.79D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 174 174 174 174 174 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.585091421869 -544.712447780546 -0.127356358677 -544.847594577344 -0.135146796798 -543.965714070797 0.881880506547 -544.838631261780 -0.872917190983 -544.944110352286 -0.105479090506 -544.944172709893 -0.000062357607 -544.944252210527 -0.000079500634 -544.944255512372 -0.000003301845 -544.944641960654 -0.000386448283 -544.944642193747 -0.000000233093 -544.944642086703 0.000000107044 -544.944642256168 -0.000000169465 -544.944642260903 -0.000000004735 -544.944642261023 -0.000000000121 -544.944642261048 -0.000000000025 -544.944642261 16 5.419388651920e+02 -2.997147597423e+03 1.044733128843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597605. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 1.27D+02 3.43D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 1.55D+01 5.56D-01. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 2.99D-02 1.60D-02. 105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 7.37D-06 1.94D-04. 41 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 2.46D-10 1.06D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 7.37D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.763 2.396 131.528 0.294 0.982 111.237 195.448 4.597 199.559 9.367 3.561 216.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2103.700S 2017-04-21T02:02:20.000+02:00 -18.74921 -9.98338 -9.90250 -9.90249 -9.90234 -9.89194 -9.88918 -9.88807 -9.88723 -9.88654 -9.88336 -9.88246 -9.88185 -0.94402 -0.73865 -0.72010 -0.71409 -0.67188 -0.66025 -0.60736 -0.59301 -0.55372 -0.52810 -0.50802 -0.48692 -0.45710 -0.43182 -0.42066 -0.41335 -0.40011 -0.39392 -0.38242 -0.37207 -0.36994 -0.36013 -0.33951 -0.33655 -0.32701 -0.32391 -0.31767 -0.31180 -0.29891 -0.29366 -0.28749 -0.27825 -0.27626 -0.27345 -0.26031 -0.25917 -0.25708 -0.19171 -0.06154 0.06369 0.07997 0.08196 0.09433 0.10275 0.11081 0.11838 0.12400 0.12863 0.13562 0.13973 0.14397 0.14966 0.15436 0.15886 0.16270 0.16809 0.17182 0.17747 0.18167 0.19116 0.20153 0.20301 0.21043 0.21138 0.21403 0.22063 0.22651 0.23188 0.23392 0.23728 0.24870 0.26157 0.26241 0.28098 0.29231 0.29894 0.30525 0.31224 0.31919 0.32241 0.33203 0.34730 0.35602 0.36143 0.37355 0.37918 0.38256 0.40953 0.41556 0.43329 0.43689 0.44049 0.44264 0.46453 0.47052 0.47876 0.49032 0.50197 0.50892 0.51608 0.53166 0.53639 0.54691 0.57191 0.59598 0.60212 0.63098 0.66241 0.70018 0.71365 0.76351 0.79082 0.82862 0.87533 0.89236 0.89938 0.91677 0.92190 0.93579 0.96792 0.97329 0.99017 1.01499 1.02997 1.05144 1.05501 1.06862 1.09982 1.10850 1.11752 1.12969 1.13695 1.15057 1.15662 1.16944 1.19404 1.21612 1.25303 1.27930 1.28463 1.34031 1.34857 1.35662 1.39645 1.43926 1.48491 1.52994 1.73355 22.42416 22.50897 22.53315 22.57870 22.60458 22.63292 22.65690 22.66568 22.67483 22.68057 22.69678 22.69774 41.56180 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.214807 -0.404754 -0.373641 -0.389611 -0.398076 -0.380557 -0.380681 -0.373367 -0.390718 -0.392879 -0.527972 -0.503645 0.219003 0.198376 0.190125 0.190209 0.196876 0.191171 0.192232 0.207485 0.201244 0.180818 0.196211 0.213499 0.196351 0.202243 0.229429 0.223886 0.194779 0.192994 0.212209 0.233990 0.223519 0.213411 0.230648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.214807 -0.016253 0.013444 -0.006209 0.010654 -0.003528 0.029169 0.058305 0.027946 0.012323 -0.070462 -0.059585 0.219003 0.00000 -5.21989918e-01 -1.51117196e-01 -1.03754714e+00 1.36762878e+02 2.39596539e+00 1.31528066e+02 2.93761267e-01 9.81750562e-01 1.11236630e+02 -0.0007 0.0004 0.0006 9.4904 16.9482 22.2760 60.1771 86.3421 107.7161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.0944 86.2685 107.6644 153.4372 165.0988 190.9270 208.8225 226.8617 235.8609 253.7382 271.5470 307.8309 314.2761 376.2082 389.2749 446.5716 452.2393 491.0561 563.0245 580.9746 699.7682 717.0147 728.6359 768.8675 781.9208 804.7031 815.2681 848.0316 868.1123 909.7764 929.1026 939.9275 956.8492 988.9179 1004.3790 1025.3531 1044.3142 1065.5358 1074.9327 1087.5510 1105.0489 1120.1989 1126.2972 1133.8368 1165.6836 1172.3496 1191.0296 1214.0614 1229.3689 1248.9799 1263.3059 1278.3202 1282.5620 1289.3522 1305.5986 1308.7575 1313.7285 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