Gaussian 09 GINC-KIMIK2064 CBGUSER 000079507 EM64L-G09RevD.01 12-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 188.13789999999995 0 1 AuxInfo=1/0/N:13,15,11,12,10,5,6,7,8,14,3,9,4,2,1/E:(3,4)(6,7)(8,9)/CRV:10.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s4;s4;s4;s10;s1s2;s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2006.inp" -scrdir="/scratch/" chk=000079507.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 000079507 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 9 14 14 4 5 6 16 10 11 12 7 17 18 8 19 20 9 21 22 9 23 24 25 13 26 27 28 29 30 31 32 33 34 35 36 15 37 38 39 1.4233 1.3669 1.2235 1.5276 1.5351 1.535 1.0997 1.5543 1.5445 1.5412 1.5258 1.0934 1.0943 1.5257 1.0947 1.0942 1.5265 1.0979 1.097 1.5272 1.0954 1.0982 1.0983 1.524 1.0945 1.0935 1.0962 1.095 1.0962 1.0959 1.0949 1.096 1.0935 1.0955 1.0936 1.4986 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 17 3 3 3 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 1 1 1 7 7 8 4 4 4 13 13 26 4 4 4 28 28 29 4 4 4 31 31 32 10 10 10 34 34 35 1 1 2 14 14 14 37 37 38 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 5 6 16 6 16 16 10 11 12 11 12 12 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 7 8 25 8 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 15 15 37 38 39 38 39 39 115.7373 110.6664 110.6667 109.2548 110.933 107.6641 107.5423 111.5248 108.8581 109.5747 107.8384 110.7757 108.1752 111.6062 112.184 111.5339 106.3417 107.4209 107.4552 111.6261 111.2763 111.8154 107.343 107.2565 107.2719 111.6897 109.859 110.1275 109.7075 109.7073 105.5682 111.674 108.4763 109.7572 111.5862 109.6121 105.5436 108.6282 109.6584 108.7551 111.3551 108.402 109.9858 115.6378 110.5597 111.4702 106.3621 105.5147 106.7591 111.5898 112.6006 111.1533 106.6448 106.4359 108.0997 111.5526 112.1223 111.3014 106.5382 106.7129 108.3323 111.7911 109.6917 111.9674 107.28 108.7359 107.1608 126.1158 109.8192 124.065 109.8197 109.7851 109.3636 110.6592 108.5957 108.585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 14 14 14 9 9 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 26 26 26 27 27 27 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 14 14 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 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 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 8 25 2 15 10 11 12 10 11 12 10 11 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 1 8 25 1 8 25 1 8 25 1 7 25 1 7 25 1 7 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 178.7818 -59.3153 60.989 -30.0074 149.9735 -58.8569 60.0045 178.1226 64.5369 -176.6017 -58.4836 -177.2345 -58.3731 59.7449 177.7719 58.5418 -62.0654 54.5319 -64.6982 174.6947 -62.887 177.8829 57.2758 -177.7683 62.3308 -57.608 -54.5286 -174.4294 65.6317 62.9647 -56.9361 -176.875 178.0933 -60.9936 57.5904 58.6259 179.539 -61.877 -59.5741 61.3389 179.9229 165.6326 -74.473 46.9866 -73.222 46.6724 168.132 46.6353 166.5297 -72.0107 -165.8005 74.7974 -46.7309 70.7368 -48.6652 -170.1936 -47.2582 -166.6602 71.8114 -54.9131 67.0598 -177.073 67.7257 -170.3014 -54.4342 -177.4637 -55.4908 60.3764 54.8755 178.2561 -66.8954 177.0664 -59.553 55.2956 -67.9274 55.4532 170.3018 175.5729 54.7104 -66.4102 53.5129 -67.3496 171.5298 -62.0261 177.1114 55.9907 -174.944 -54.6871 65.5033 63.4561 -176.287 -56.0966 -53.0894 67.1674 -172.6422 59.5206 178.3924 -62.7736 -63.6328 55.2389 174.073 -176.7983 -57.9265 60.9075 60.8607 -61.0233 179.9356 -119.1579 118.9582 -0.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8785 LenP2D= 28891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.27D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00233 0.00258 0.00368 0.00448 0.00474 0.00547 0.00604 0.00687 0.00863 0.01892 0.02029 0.02111 0.03242 0.03595 0.03818 0.04033 0.04418 0.04493 0.04535 0.04747 0.04786 0.04828 0.04984 0.05130 0.05239 0.05299 0.05378 0.05411 0.05456 0.05535 0.05619 0.05627 0.05670 0.06137 0.06291 0.06630 0.07426 0.07428 0.07857 0.07922 0.08009 0.08229 0.08300 0.08736 0.08821 0.09347 0.11985 0.12583 0.13089 0.14593 0.14688 0.15848 0.15913 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16031 0.16087 0.16475 0.16541 0.17153 0.20672 0.21229 0.22857 0.24633 0.24954 0.26066 0.27489 0.27616 0.28044 0.28373 0.28805 0.29056 0.29412 0.29816 0.30288 0.30971 0.32506 0.33483 0.33804 0.33867 0.33894 0.33987 0.34060 0.34110 0.34114 0.34139 0.34142 0.34211 0.34256 0.34257 0.34296 0.34301 0.34349 0.34373 0.34386 0.34409 0.34421 0.34469 0.34507 0.34600 0.34758 0.35638 0.41219 0.51877 0.91873 RFO step: Lambda=-3.09823859D-07. 1 2 0.00071412 0.00000047 0.00000078 0.00000065 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.84179 2.64081 2.36826 2.98967 2.93954 2.93891 2.10725 2.95499 2.94157 2.94082 2.92902 2.09547 2.08785 2.92917 2.08794 2.09517 2.89531 2.09352 2.09015 2.90456 2.08854 2.09444 2.09308 2.92152 2.09403 2.09441 2.08798 2.08851 2.09231 2.08789 2.08849 2.09233 2.08805 2.09001 2.08772 2.86254 2.08536 2.08644 2.07772 2.04346 1.99546 1.99546 1.83966 1.89916 1.86111 1.86241 1.93745 1.90020 1.89984 1.92273 1.92101 1.88152 1.95216 1.91479 1.93187 1.90224 1.89536 1.86511 1.94969 1.93329 1.91624 1.89624 1.90188 1.86422 1.92600 1.91796 1.92954 1.89902 1.91795 1.87240 1.92577 1.92613 1.91527 1.91697 1.89617 1.88279 1.85925 1.91729 1.87715 1.95131 1.94194 1.91467 2.02192 1.89798 1.89939 1.89100 1.88899 1.85787 1.93864 1.95616 1.93180 1.87446 1.87490 1.88464 1.93790 1.95628 1.93225 1.87504 1.87522 1.88394 1.95282 1.92462 1.95112 1.87385 1.88365 1.87427 2.15725 1.92448 2.20145 1.92395 1.91979 1.91522 1.87224 1.91824 1.91400 2.68326 -1.48342 0.59963 -0.01325 3.13128 -1.10945 1.00997 3.05670 1.09601 -3.06775 -1.02103 3.13567 -1.02810 1.01863 -3.04176 1.12838 -0.92565 0.98681 -1.12623 3.10292 -1.01609 -3.12913 1.10002 3.04124 0.92471 -1.12999 -0.98732 -3.10386 1.12463 1.01473 -1.10180 3.12668 3.12882 -1.02054 0.99654 1.02266 -3.12670 -1.10962 -1.04980 1.08402 3.10110 2.93310 -1.25321 0.85191 -1.22171 0.87516 2.98028 0.87476 2.97164 -1.20643 -2.94825 1.23776 -0.86685 1.20788 -0.88930 -2.99391 -0.88968 -2.98686 1.19171 -0.99166 1.10256 -3.11709 1.12864 -3.06033 -0.99679 -3.12875 -1.03453 1.02901 0.99289 3.11467 -1.09595 3.13076 -1.03065 1.04192 -1.12739 0.99439 3.06695 3.07616 0.98151 -1.16605 0.97057 -1.12408 3.01155 -1.07475 3.11378 0.96623 -3.04362 -0.98333 1.17963 1.11237 -3.11053 -0.94757 -0.94327 1.11702 -3.00321 1.05198 3.13631 -1.06313 -1.08553 0.99880 3.08254 -3.09341 -1.00908 1.07466 0.97724 -1.08382 3.09226 -2.16132 2.06081 -0.04630 -0.00014 0.00002 0.00000 0.00011 -0.00008 0.00002 0.00000 0.00001 -0.00002 0.00006 -0.00001 -0.00002 0.00002 -0.00010 -0.00003 -0.00002 0.00009 -0.00002 -0.00003 -0.00003 -0.00005 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00006 0.00008 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00005 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00008 0.00004 0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 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0.00058 0.00097 0.00100 0.00048 0.00087 0.00090 0.00038 0.00036 0.00036 0.00054 0.00052 0.00052 0.00054 0.00052 0.00052 0.00022 0.00025 0.00022 0.00030 0.00033 0.00029 0.00022 0.00025 0.00021 0.00083 0.00076 0.00086 0.00056 0.00048 0.00058 0.00071 0.00063 0.00074 0.00019 0.00014 0.00009 0.00022 0.00017 0.00012 0.00017 0.00012 0.00006 -0.00042 -0.00048 -0.00032 -0.00079 -0.00085 -0.00069 -0.00080 -0.00086 -0.00070 -0.00004 -0.00014 0.00002 0.00009 -0.00001 0.00015 -0.00006 -0.00016 0.00000 -0.00004 0.00023 0.00003 -0.00020 0.00007 -0.00013 0.00008 0.00035 0.00015 -0.00027 -0.00023 -0.00022 -0.00035 -0.00030 -0.00030 -0.00021 -0.00016 -0.00015 -0.00305 -0.00282 -0.00275 -0.00325 -0.00301 -0.00294 -0.00045 0.00002 0.00000 0.00027 -0.00023 -0.00002 0.00002 0.00003 -0.00002 0.00015 -0.00008 -0.00006 0.00005 -0.00035 -0.00005 -0.00006 0.00024 -0.00009 -0.00007 -0.00007 -0.00012 -0.00002 0.00004 0.00004 -0.00005 -0.00002 -0.00010 -0.00002 -0.00007 -0.00006 -0.00005 -0.00004 -0.00005 -0.00009 -0.00005 0.00008 -0.00006 -0.00005 -0.00005 0.00026 -0.00013 0.00023 -0.00011 0.00021 -0.00016 -0.00009 0.00020 -0.00029 0.00019 -0.00020 0.00001 0.00009 0.00003 0.00005 -0.00012 -0.00011 0.00024 -0.00009 0.00022 -0.00020 0.00012 -0.00029 0.00012 0.00001 0.00010 -0.00015 -0.00005 -0.00006 0.00005 0.00012 0.00016 0.00014 0.00007 -0.00021 -0.00026 0.00009 0.00014 0.00025 -0.00010 -0.00015 -0.00011 -0.00002 0.00000 0.00010 0.00003 -0.00003 -0.00003 -0.00007 -0.00004 -0.00010 -0.00005 0.00011 0.00008 0.00002 0.00006 -0.00009 0.00006 0.00006 -0.00006 -0.00004 -0.00007 0.00005 -0.00011 0.00005 0.00003 0.00005 -0.00026 0.00011 0.00016 -0.00004 -0.00013 0.00021 -0.00016 0.00016 -0.00005 0.00067 0.00072 0.00078 0.00062 0.00013 -0.00007 -0.00038 -0.00034 0.00032 0.00000 0.00005 0.00027 -0.00005 0.00000 -0.00006 0.00002 0.00018 -0.00045 -0.00037 -0.00021 -0.00037 -0.00029 -0.00013 0.00033 0.00069 0.00072 0.00052 0.00088 0.00091 0.00039 0.00075 0.00078 0.00004 0.00007 0.00006 0.00040 0.00044 0.00042 0.00041 0.00044 0.00043 0.00103 0.00108 0.00100 0.00097 0.00101 0.00093 0.00092 0.00097 0.00089 0.00125 0.00119 0.00126 0.00087 0.00081 0.00088 0.00105 0.00099 0.00106 0.00010 -0.00002 0.00000 0.00010 -0.00001 0.00001 0.00007 -0.00004 -0.00003 -0.00035 -0.00042 -0.00018 -0.00065 -0.00072 -0.00048 -0.00073 -0.00079 -0.00055 0.00032 0.00002 0.00023 0.00049 0.00019 0.00039 0.00035 0.00005 0.00026 -0.00011 0.00013 -0.00012 -0.00025 -0.00001 -0.00026 -0.00009 0.00015 -0.00010 -0.00018 -0.00012 -0.00009 -0.00028 -0.00022 -0.00020 -0.00016 -0.00010 -0.00008 -0.00255 -0.00225 -0.00224 -0.00305 -0.00276 -0.00275 2.84134 2.64083 2.36826 2.98995 2.93930 2.93888 2.10726 2.95502 2.94155 2.94097 2.92894 2.09541 2.08790 2.92882 2.08789 2.09511 2.89554 2.09343 2.09008 2.90449 2.08842 2.09443 2.09312 2.92156 2.09397 2.09438 2.08787 2.08849 2.09224 2.08783 2.08845 2.09230 2.08800 2.08992 2.08767 2.86262 2.08530 2.08639 2.07768 2.04372 1.99533 1.99569 1.83955 1.89937 1.86095 1.86233 1.93765 1.89991 1.90002 1.92253 1.92102 1.88160 1.95219 1.91484 1.93174 1.90213 1.89560 1.86502 1.94991 1.93309 1.91636 1.89595 1.90200 1.86424 1.92609 1.91780 1.92949 1.89896 1.91800 1.87252 1.92593 1.92626 1.91534 1.91676 1.89591 1.88288 1.85939 1.91754 1.87705 1.95116 1.94183 1.91465 2.02191 1.89808 1.89942 1.89096 1.88895 1.85779 1.93859 1.95606 1.93176 1.87457 1.87498 1.88466 1.93796 1.95619 1.93230 1.87510 1.87516 1.88390 1.95276 1.92467 1.95101 1.87390 1.88368 1.87432 2.15699 1.92459 2.20161 1.92390 1.91966 1.91543 1.87208 1.91840 1.91395 2.68393 -1.48270 0.60041 -0.01263 3.13142 -1.10952 1.00959 3.05636 1.09633 -3.06775 -1.02098 3.13594 -1.02814 1.01863 -3.04182 1.12841 -0.92547 0.98636 -1.12660 3.10271 -1.01646 -3.12942 1.09989 3.04158 0.92540 -1.12928 -0.98680 -3.10298 1.12553 1.01512 -1.10106 3.12745 3.12886 -1.02048 0.99659 1.02306 -3.12627 -1.10920 -1.04939 1.08446 3.10153 2.93413 -1.25214 0.85290 -1.22074 0.87617 2.98122 0.87569 2.97260 -1.20554 -2.94700 1.23894 -0.86560 1.20875 -0.88849 -2.99303 -0.88863 -2.98587 1.19277 -0.99157 1.10254 -3.11709 1.12874 -3.06034 -0.99678 -3.12868 -1.03457 1.02898 0.99254 3.11425 -1.09613 3.13011 -1.03137 1.04144 -1.12812 0.99359 3.06640 3.07649 0.98153 -1.16582 0.97107 -1.12389 3.01194 -1.07440 3.11383 0.96648 -3.04373 -0.98320 1.17950 1.11212 -3.11054 -0.94783 -0.94336 1.11717 -3.00331 1.05180 3.13619 -1.06322 -1.08581 0.99857 3.08234 -3.09357 -1.00919 1.07459 0.97468 -1.08607 3.09002 -2.16438 2.05805 -0.04904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000025 0.003501 0.000714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.116647e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 9 14 14 4 5 6 16 10 11 12 7 17 18 8 19 20 9 21 22 9 23 24 25 13 26 27 28 29 30 31 32 33 34 35 36 15 37 38 39 1.5038 1.3975 1.2532 1.5821 1.5555 1.5552 1.1151 1.5637 1.5566 1.5562 1.55 1.1089 1.1048 1.55 1.1049 1.1087 1.5321 1.1078 1.1061 1.537 1.1052 1.1083 1.1076 1.546 1.1081 1.1083 1.1049 1.1052 1.1072 1.1049 1.1052 1.1072 1.1049 1.106 1.1048 1.5148 1.1035 1.1041 1.0995 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 17 3 3 3 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 1 1 1 7 7 8 4 4 4 13 13 26 4 4 4 28 28 29 4 4 4 31 31 32 10 10 10 34 34 35 1 1 2 14 14 14 37 37 38 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 5 6 16 6 16 16 10 11 12 11 12 12 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 7 8 25 8 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 15 15 37 38 39 38 39 39 117.0816 114.3315 114.3313 105.4045 108.8141 106.6337 106.7084 111.0075 108.8735 108.8527 110.1641 110.0656 107.8029 111.8505 109.7093 110.6879 108.9903 108.5959 106.8629 111.7091 110.7693 109.7926 108.6465 108.9695 106.8121 110.3514 109.8907 110.5546 108.806 109.8902 107.2805 110.3387 110.3589 109.7367 109.8344 108.6424 107.8758 106.5273 109.8525 107.5527 111.802 111.2651 109.7024 115.8472 108.746 108.8271 108.3462 108.231 106.4479 111.0756 112.0799 110.6842 107.3987 107.4241 107.9821 111.0335 112.0863 110.7095 107.4318 107.4422 107.9418 111.8885 110.2724 111.7908 107.3637 107.9253 107.3878 123.6011 110.2648 126.1338 110.2341 109.9961 109.7338 107.2712 109.9073 109.6639 -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 = -0.0001|-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|-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 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 D103 D104 D105 D106 D107 D108 D109 14 14 14 9 9 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 26 26 26 27 27 27 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 9 9 9 14 14 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 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 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 7 8 25 2 15 10 11 12 10 11 12 10 11 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 1 8 25 1 8 25 1 8 25 1 7 25 1 7 25 1 7 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 153.7394 -84.9939 34.3563 -0.7592 179.4094 -63.5666 57.8673 175.1359 62.7967 -175.7694 -58.5008 179.6606 -58.9055 58.3631 -174.2799 64.6516 -53.036 56.5401 -64.5284 177.784 -58.2175 -179.286 63.0263 174.2504 52.982 -64.7438 -56.5695 -177.8379 64.4363 58.1396 -63.1288 179.1454 179.2683 -58.4729 57.0974 58.5942 -179.147 -63.5767 -60.1491 62.1097 177.68 168.0541 -71.8039 48.8107 -69.999 50.1431 170.7576 50.1202 170.2623 -69.1231 -168.9223 70.9181 -49.6671 69.2062 -50.9533 -171.5385 -50.9751 -171.1346 68.2801 -56.818 63.172 -178.5961 64.6662 -175.3438 -57.1119 -179.2641 -59.2741 58.9578 56.8882 178.4572 -62.7936 179.3793 -59.0517 59.6975 -64.5949 56.9742 175.7234 176.2512 56.2365 -66.8095 55.6098 -64.4049 172.5491 -61.5786 178.4067 55.3607 -174.3864 -56.3408 67.5876 63.7341 -178.2203 -54.2918 -54.0453 64.0003 -172.0712 60.274 179.6972 -60.9128 -62.1965 57.2267 176.6167 -177.2394 -57.8162 61.5737 55.9915 -62.0983 177.1736 -123.8347 118.0756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:13,15,11,12,10,5,6,7,8,14,3,9,4,2,1/E:(3,4)(6,7)(8,9)/CRV:10.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s4;s4;s4;s10;s1s2;s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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4.685797 3.910486 3.602324 8.167050 8.609292 8.226066 9.677633 1.498601 0.000000 4.368080 5.782631 1.099723 2.156583 2.142523 2.140876 2.768293 2.767351 3.322023 3.495872 2.707778 2.731110 4.749708 5.325707 6.167541 0.000000 4.075084 5.208835 2.195327 2.782611 1.093374 2.841066 2.112421 3.364395 2.780835 2.641789 3.331167 4.220067 4.009197 5.074129 6.366196 3.073964 0.000000 4.517679 6.206545 2.187985 2.801055 1.094329 3.489179 2.127305 3.933483 3.450511 3.396848 2.611993 4.207947 4.584807 5.749089 6.778284 2.477089 1.763756 0.000000 4.531248 4.892801 2.185024 2.799500 3.487374 1.094733 3.931075 2.126508 3.450514 3.488650 4.194390 2.607906 4.701197 4.899059 5.870762 2.469316 3.861488 4.337453 0.000000 4.101416 4.258442 2.191329 2.770096 2.843652 1.094187 3.374185 2.124977 2.796554 2.700995 4.215443 3.298809 4.076456 4.497850 5.790769 3.070128 2.721384 3.861859 1.762663 0.000000 2.599719 4.725131 2.833003 4.235161 2.161412 3.385183 1.097935 2.824145 2.160094 5.051425 4.535192 5.236631 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4.491375 1.094477 3.470058 2.808335 2.111887 6.438892 7.782530 3.822153 2.937303 4.049005 3.082170 2.057892 5.289892 5.185352 4.456841 4.867594 4.180435 0.000000 5.870122 6.610841 2.798176 2.203517 2.637828 3.435703 4.009570 4.572572 4.477547 1.093466 2.771258 3.507182 2.099902 6.700173 8.049804 3.794617 1.988822 2.950073 4.126733 3.018930 4.793333 4.384631 5.229243 5.300676 4.174802 1.756054 0.000000 7.583547 8.794623 3.456102 2.198392 4.011415 4.688069 5.450062 5.964415 6.298944 2.869282 1.096189 2.651658 2.819830 8.579954 9.637444 3.645503 4.274928 3.667080 4.850405 4.947292 5.623970 6.055076 6.810902 6.151780 6.522778 3.851950 3.288222 0.000000 6.493651 7.894345 2.894144 2.210031 2.752979 4.306725 4.181607 5.331483 5.255143 2.668107 1.094995 3.468160 3.187322 7.611131 8.710087 3.251194 2.950028 2.171135 4.849306 4.518949 4.464731 4.575221 6.278879 5.616292 5.425000 3.707886 2.488670 1.757351 0.000000 6.453492 7.974772 2.653676 2.192960 3.149209 4.098946 4.329747 5.060929 5.334676 3.468830 1.096239 2.850427 4.090779 7.547953 8.439659 2.401939 3.824721 2.671711 4.349052 4.684987 4.230067 4.996620 6.038834 5.016996 5.811178 4.332980 3.722314 1.755958 1.773866 0.000000 7.592385 8.331872 3.461887 2.194801 4.689879 4.008727 5.969856 5.452702 6.299507 2.898067 2.654267 1.095891 2.879366 8.293207 9.319524 3.664902 4.951185 4.859778 3.666102 4.243310 6.168596 6.834298 6.023323 5.634198 6.521381 3.302495 3.883667 2.335612 3.633730 3.095452 0.000000 6.507148 6.898942 2.900406 2.201117 4.300484 2.750826 5.332473 4.188057 5.252086 2.732703 3.465384 1.094875 3.295426 6.992286 8.036270 3.280140 4.502861 4.850628 2.186340 2.904147 5.634625 6.285334 4.543189 4.488156 5.420969 2.552033 3.762905 3.631873 4.329388 3.890244 1.755797 0.000000 6.471117 7.369599 2.666012 2.191764 4.118046 3.135835 5.082561 4.327768 5.341680 3.504628 2.849967 1.096033 4.145842 7.163847 8.009444 2.434603 4.700602 4.384378 2.641008 3.787191 5.052593 6.077829 4.953863 4.237140 5.817527 3.765999 4.357671 3.087552 3.892389 2.769827 1.758722 1.776208 0.000000 8.148569 8.580111 4.297966 2.885031 5.066600 4.674148 6.484036 6.183072 6.736856 2.180664 3.423796 2.786456 1.093458 8.787181 10.048950 4.992546 4.812388 5.306190 4.648864 4.347553 7.027892 7.131213 6.634504 6.731479 6.576927 2.489204 3.035800 3.024401 3.869509 4.374601 2.325529 2.847732 3.839217 0.000000 8.035300 8.371449 4.703040 3.535422 4.980444 5.052188 6.361804 6.417867 6.622650 2.155869 4.019051 4.071115 1.095531 8.676898 10.062342 5.619374 4.374228 5.232425 5.351903 4.448089 7.112476 6.778634 6.849662 7.164343 6.214541 2.403715 2.407631 3.851934 3.996500 5.102833 3.893721 4.083994 5.148101 1.762810 0.000000 8.119612 8.899414 4.296523 2.912132 4.596218 5.127301 6.110943 6.518641 6.717611 2.182936 2.737331 3.523749 1.093578 8.969447 10.249026 4.984575 4.283364 4.517797 5.410967 4.874492 6.657860 6.555841 7.174733 7.055256 6.557453 3.045289 2.460191 2.304641 2.731462 3.795033 3.142149 3.997932 4.455233 1.777568 1.761556 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1S|2S|39 H 1S|2S 1.13228 0.85935 0.94284 0.89411 1.01178 1.16685 1.28920 0.16057 0.33197 0.45270 1.13248 0.85920 0.97416 0.84506 1.25156 1.08329 1.06436 0.41578 0.26527 0.32957 1.17429 0.81401 0.72173 0.59515 0.87752 0.86802 0.89129 -0.02687 0.01700 0.12055 1.17435 0.81395 0.72423 0.49417 0.86989 0.85689 0.85651 -0.05446 -0.11920 -0.10070 1.17421 0.81415 0.72028 0.63856 0.87240 0.91348 0.90497 0.10864 0.19033 0.16377 1.17421 0.81412 0.71905 0.65239 0.86389 0.89518 0.93104 0.07550 0.14889 0.23838 1.17422 0.81413 0.72082 0.63869 0.87698 0.88007 0.93225 0.09721 0.14127 0.23334 1.17421 0.81413 0.72023 0.63807 0.89192 0.91482 0.88891 0.12790 0.18642 0.15579 1.17436 0.81407 0.74613 0.51200 0.70939 0.92067 0.95052 -0.06351 0.05214 0.12553 1.17426 0.81415 0.72405 0.62531 0.87725 0.91854 0.88087 0.09976 0.20934 0.13934 1.17423 0.81421 0.72385 0.72320 0.91167 0.88903 0.92029 0.23032 0.17805 0.26129 1.17422 0.81422 0.72400 0.72369 0.92169 0.90716 0.89491 0.24581 0.21448 0.20398 1.17420 0.81430 0.72295 0.69359 0.88266 0.92438 0.92115 0.14489 0.24326 0.23168 1.17457 0.81393 0.81104 0.20827 0.85441 0.80500 0.80762 0.06872 0.09353 0.11087 1.17414 0.81429 0.72968 0.69755 0.89950 0.95223 0.91083 0.17155 0.21889 0.19686 0.52111 0.26128 0.52140 0.26267 0.52178 0.24670 0.52140 0.25062 0.52054 0.25737 0.51659 0.27128 0.51802 0.26540 0.51831 0.23483 0.51648 0.27612 0.51932 0.25041 0.52255 0.26426 0.52291 0.26312 0.51649 0.26235 0.51775 0.25715 0.51610 0.26733 0.51625 0.26490 0.51744 0.25604 0.51560 0.26715 0.51767 0.25500 0.51548 0.26859 0.51778 0.25244 0.50768 0.24502 0.50857 0.24741 0.50891 0.24985 -1.3091 -1.2517 1.4654 2.3298 -95.7685 -97.9113 -93.3648 -4.7807 6.8341 2.9306 -0.0870 -2.2298 2.3168 -4.7807 6.8341 2.9306 74.6328 -4.9868 -4.7411 -0.9400 -20.9607 24.6333 13.1119 -4.0249 0.9729 10.7071 -4947.8382 -688.1510 -527.4588 -63.1518 57.4488 -1.9396 3.6343 -21.9481 -8.0693 -1035.3560 -964.0791 -205.0432 45.3958 5.3339 -1.6148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,15,11,12,10,5,6,7,8,14,3,9,4,2,1/E:(3,4)(6,7)(8,9)/CRV:10.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s4;s4;s4;s10;s1s2;s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337065 0.000000 4.340569 5.554817 0.000000 5.901972 6.942468 1.582067 0.000000 3.823127 5.197024 1.555535 2.636387 0.000000 3.859364 4.541458 1.555203 2.636106 2.529567 0.000000 2.433051 4.196191 2.572316 4.003339 1.549971 2.973076 0.000000 2.488737 3.346291 2.569957 4.001702 2.970449 1.550050 2.541481 0.000000 1.503811 2.791315 2.993793 4.503731 2.530139 2.534019 1.532130 1.537029 0.000000 6.438849 7.055382 2.592656 1.563712 3.169530 3.161496 4.616182 4.610155 4.943041 0.000000 6.651316 8.013667 2.553275 1.556610 3.064549 3.971611 4.445599 5.114691 5.362698 2.558582 0.000000 6.673074 7.611501 2.552626 1.556217 3.970875 3.070121 5.115742 4.447819 5.366676 2.556723 2.515179 0.000000 7.984417 8.540308 4.011720 2.635004 4.602465 4.606178 6.102224 6.104681 6.488867 1.546002 3.106270 3.119298 0.000000 1.397457 1.253229 5.413746 6.925093 4.961495 4.628632 3.690335 3.226515 2.475439 7.275653 7.828179 7.625107 8.809408 0.000000 2.390368 2.470630 6.685624 8.241155 6.192782 5.989445 4.770697 4.502018 3.796351 8.705317 9.037687 8.901602 10.247531 1.514789 0.000000 4.393956 5.926248 1.115107 2.164173 2.157826 2.158541 2.757257 2.754850 3.302592 3.517566 2.713424 2.708058 4.789427 5.583473 6.691501 0.000000 4.172348 5.105632 2.193794 2.922772 1.108877 2.800906 2.179585 3.375623 2.800954 2.864545 3.501369 4.345273 4.275431 5.097991 6.432572 3.085216 0.000000 4.599761 6.168640 2.203332 2.846485 1.104845 3.502299 2.171469 3.975246 3.478242 3.479551 2.667654 4.254529 4.699382 5.823417 6.939642 2.517649 1.777940 0.000000 4.651722 5.198326 2.204111 2.847109 3.503054 1.104892 3.978864 2.172234 3.483108 3.467128 4.259683 2.675738 4.705866 5.328897 6.624117 2.520427 3.818709 4.367549 0.000000 4.204817 4.409865 2.194456 2.924412 2.801197 1.108714 3.376416 2.179263 2.802906 2.857565 4.344299 3.512448 4.281844 4.761135 6.228169 3.086279 2.615651 3.819051 1.777262 0.000000 2.615156 4.738390 2.844534 4.284125 2.190469 3.383519 1.107844 2.809882 2.160806 5.203253 4.541335 5.216652 6.641600 4.004688 4.843291 2.570735 3.097700 2.502376 4.213034 4.057757 0.000000 2.681568 4.363983 3.533164 4.823921 2.197635 3.973995 1.106059 3.497517 2.173448 5.258043 5.091333 6.069770 6.690242 3.812374 4.752259 3.774754 2.505743 2.509509 5.022637 4.195990 1.782879 0.000000 2.765786 2.846576 3.528988 4.820416 3.969172 2.194568 3.495225 1.105208 2.176399 5.246747 6.067225 5.094635 6.692000 3.009303 4.281642 3.771779 4.192199 5.017314 2.507595 2.501114 3.812717 4.329048 0.000000 2.669995 3.983173 2.836494 4.277037 3.374715 2.188919 2.805364 1.108332 2.163323 5.193230 5.211521 4.536269 6.639403 3.570736 4.573821 2.561366 4.051884 4.201757 2.503925 3.096649 2.618515 3.809860 1.789382 0.000000 2.119646 2.438619 3.444864 4.772262 2.847992 2.835950 2.192069 2.176499 1.107609 4.854590 5.729994 5.728717 6.367860 2.571927 4.029265 4.031546 2.667859 3.840288 3.824389 2.652762 3.091990 2.502700 2.475069 3.080340 0.000000 6.209055 6.496819 2.801196 2.187883 3.504356 2.772529 4.747133 4.233000 4.719918 1.108111 3.512317 2.797093 2.167136 6.872285 8.346969 3.794284 3.095663 4.097040 2.975565 2.200857 5.412207 5.444211 4.663435 4.949084 4.508828 0.000000 6.172865 6.807431 2.791290 2.189092 2.771831 3.474172 4.225967 4.718541 4.696353 1.108312 2.812986 3.511408 2.165774 7.010479 8.429207 3.791021 2.190485 2.993699 4.066445 3.056924 4.949784 4.663684 5.406208 5.385009 4.486487 1.775314 0.000000 7.726903 9.011913 3.521881 2.209257 4.135388 4.810590 5.545156 6.066347 6.413700 2.897793 1.104909 2.683849 2.867078 8.879090 10.109642 3.666141 4.458337 3.725570 4.931471 5.112889 5.634775 6.178349 6.962319 6.158022 6.736690 3.888062 3.314134 0.000000 6.614151 7.990640 2.915771 2.222123 2.841505 4.375786 4.253777 5.404394 5.341632 2.753572 1.105190 3.496777 3.319768 7.794795 8.995038 3.238122 3.114850 2.182795 4.887816 4.600570 4.475056 4.678602 6.388105 5.605800 5.604788 3.782051 2.560859 1.781166 0.000000 6.495128 8.103043 2.705655 2.206006 3.241628 4.173322 4.355782 5.088572 5.366006 3.523187 1.107205 2.836870 4.167099 7.759773 8.845436 2.401133 3.965889 2.750652 4.416580 4.783732 4.178080 5.043151 6.101153 4.953140 5.928453 4.359823 3.773071 1.783081 1.789661 0.000000 7.745210 8.672698 3.522320 2.208343 4.810327 4.137080 6.068710 5.546178 6.416243 2.888227 2.689579 1.104865 2.870230 8.709298 9.994971 3.667503 5.110390 4.929216 3.729175 4.461643 6.167263 6.965663 6.178673 5.631814 6.732772 3.283293 3.887463 2.384629 3.688855 3.113238 0.000000 6.640940 7.264900 2.907421 2.221851 4.372644 2.836833 5.399048 4.244102 5.338785 2.757248 3.497962 1.105184 3.353098 7.425418 8.743884 3.220054 4.604059 4.882160 2.173687 3.124241 5.601428 6.386982 4.670371 4.455373 5.594861 2.546278 3.778729 3.689901 4.377512 3.879710 1.781504 0.000000 6.530024 7.686391 2.711758 2.205990 4.174119 3.263580 5.094483 4.373691 5.380843 3.522898 2.829723 1.107215 4.174613 7.550726 8.707289 2.400639 4.787065 4.406878 2.781998 3.990679 4.962352 6.105951 5.065598 4.188089 5.937687 3.765638 4.360002 3.092581 3.876518 2.704279 1.783260 1.789209 0.000000 8.466416 8.986623 4.380313 2.927214 5.264202 4.826608 6.712593 6.373030 6.988934 2.210139 3.506382 2.817606 1.104950 9.271280 10.702060 5.027152 5.068368 5.422964 4.667791 4.598300 7.156963 7.417838 6.887024 6.824819 6.942422 2.544092 3.102730 3.088932 4.001271 4.442738 2.315926 2.918327 3.874715 0.000000 8.444567 8.757648 4.782879 3.576844 5.197518 5.194004 6.656669 6.653979 6.942357 2.190480 4.105854 4.110773 1.105986 9.152055 10.627551 5.673364 4.654363 5.355899 5.349872 4.652468 7.323524 7.147328 7.140505 7.316983 6.649701 2.488071 2.490177 3.903097 4.138111 5.191884 3.896487 4.159158 5.194443 1.781441 0.000000 8.436508 9.210178 4.373814 2.930427 4.802797 5.262042 6.350028 6.705229 6.969659 2.208781 2.806091 3.536306 1.104773 9.370694 10.762859 5.026129 4.564923 4.639888 5.432589 5.063583 6.810740 6.858744 7.410566 7.148312 6.923258 3.102468 2.536823 2.329450 2.869567 3.870214 3.125451 4.047458 4.462909 1.786856 1.781573 0.000000 2.634185 3.195183 6.944542 8.503277 6.239865 6.469503 4.739791 5.039343 4.073573 8.985090 9.139414 9.297842 10.525373 2.160698 1.103522 6.926015 6.494844 6.850629 7.208859 6.721102 4.770172 4.496987 5.020552 5.079771 4.324543 8.741372 8.602202 10.234898 8.987958 8.912381 10.369933 9.254840 9.098129 11.061484 10.912269 10.947271 0.000000 2.677537 3.164389 6.758463 8.327075 6.447128 6.067180 5.023433 4.522182 4.098343 8.959312 9.102967 8.839146 10.497959 2.158109 1.104095 6.597464 6.845174 7.168950 6.571512 6.474053 4.873521 5.167939 4.307875 4.341471 4.564633 8.618970 8.792094 10.159537 9.167083 8.799553 9.938100 8.693272 8.516607 10.867646 10.969893 11.003262 1.777711 0.000000 3.334211 2.625551 7.538152 9.061970 7.068978 6.705588 5.708862 5.250068 4.614591 9.412178 9.945313 9.693956 10.939253 2.151315 1.099485 7.620844 7.197549 7.867608 7.297337 6.826337 5.876952 5.660037 4.843481 5.421805 4.655367 8.961890 9.133129 11.004148 9.899843 9.813654 10.789064 9.444629 9.551157 11.385056 11.243793 11.516766 1.803576 1.801354 0.000000 1.5027869 0.2293997 0.2233835 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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8697 LenP2D= 28417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.50D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.882421210213 -658.937547647843 -0.055126437629 -659.213198488937 -0.275650841094 -658.080487847457 1.132710641480 -659.211858427109 -1.131370579652 -659.343282899106 -0.131424471997 -659.344121982181 -0.000839083075 -659.344434310931 -0.000312328750 -659.344461982724 -0.000027671792 -659.344426979471 0.000035003252 -659.344427034585 -0.000000055114 -659.344427253581 -0.000000218995 -659.344427375930 -0.000000122349 -659.344427412384 -0.000000036455 -659.344427412943 -0.000000000559 -659.344427412981 -0.000000000038 -659.344427412962 0.000000000018 -659.344427413 17 6.569499080177e+02 -3.710482043020e+03 1.306561065347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.15023158e-01 -4.92459765e-01 5.76533990e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015098618 -0.021012566 0.011465750 -0.012041823 0.034436721 -0.024644150 0.004380244 0.006252687 -0.013360618 -0.021043595 -0.004072869 -0.001486869 0.013300579 -0.003325263 0.000878223 0.009981664 -0.002837290 0.002389526 0.008875400 -0.006267179 0.002754524 0.000570611 0.004938462 0.004930682 -0.034075408 0.003016913 -0.010023576 -0.003811981 0.004825177 0.000801689 -0.005407759 -0.001600083 0.003247904 -0.004882289 0.002838946 -0.000921509 -0.005336639 0.002060226 -0.000136969 0.029486998 -0.016628578 0.018396779 0.009263446 0.004813802 -0.001720268 -0.000861580 -0.003367336 0.007351016 -0.005622129 0.004834155 -0.006045162 -0.005397906 -0.003860032 0.000427439 -0.004176466 0.003633203 0.003811900 -0.004639261 0.002851020 -0.006733002 0.002612064 -0.000965635 0.007415592 0.002821909 -0.003070891 -0.005575438 0.004948648 0.004467124 -0.003507755 0.000979485 -0.006933469 0.005540140 -0.002136318 0.006086131 -0.006194055 0.007127626 0.005740891 0.000425341 0.006435022 -0.006576359 -0.002568932 -0.005577110 0.002027167 0.000368246 0.001682480 -0.003793091 -0.004774631 0.002952505 -0.004089998 0.005552554 -0.006195055 -0.000215661 -0.000439670 0.003257838 0.005879914 -0.000292636 0.003370594 -0.002335876 0.005802873 -0.004474605 0.004219992 0.004627212 -0.001309747 0.002987111 -0.006253559 -0.005045430 -0.005024316 0.000872776 0.002425651 -0.008010836 0.002545919 -0.001051031 -0.005205273 0.005866094 0.003514749 0.003282956 -0.000793380 0.034436721 0.008443908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.367050575670 -659.367082829123 -0.000032253453 -659.367082818014 0.000000011109 -659.367082884336 -0.000000066322 -659.367082940177 -0.000000055841 -659.367082943638 -0.000000003462 -659.367082943741 -0.000000000103 -659.367082943772 -0.000000000031 -659.367082944 8 6.558931963262e+02 -3.658201828583e+03 1.281177986788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.794585 -18.752925 -10.023613 -9.950761 -9.908778 -9.903521 -9.897556 -9.894041 -9.891875 -9.891364 -9.890164 -9.886264 -9.878730 -9.877408 -9.877121 -0.996672 -0.920766 -0.764758 -0.732213 -0.687948 -0.671978 -0.662097 -0.643973 -0.611106 -0.571294 -0.552251 -0.547294 -0.509225 -0.495941 -0.464968 -0.434229 -0.428199 -0.413294 -0.402180 -0.397289 -0.392059 -0.389189 -0.382642 -0.375084 -0.362900 -0.359499 -0.340772 -0.337342 -0.335260 -0.332446 -0.326654 -0.316697 -0.312516 -0.308119 -0.306375 -0.297703 -0.288442 -0.280550 -0.276447 -0.258832 -0.257799 -0.254422 -0.240384 -0.219177 -0.038543 0.051935 0.078729 0.088923 0.094698 0.096518 0.103118 0.110728 0.112067 0.115679 0.118018 0.121882 0.125723 0.136204 0.140444 0.151258 0.154236 0.159764 0.161425 0.164439 0.172000 0.172521 0.177841 0.183530 0.183938 0.190273 0.192732 0.195074 0.196363 0.204380 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29.115599 29.117289 15.958218 15.959542 15.960847 15.954863 15.958747 15.956605 15.956631 15.957192 15.957085 15.957867 15.957255 15.956225 15.956249 2.482533 2.804766 1.316491 1.384959 1.488226 1.393092 1.421850 1.472014 1.322206 1.446857 1.449233 1.425216 1.390224 1.461736 1.258821 1.305156 1.328164 1.231222 1.437715 0.978170 0.994537 1.117758 1.319569 1.131994 1.209926 1.210626 1.221934 1.326064 1.236710 1.111585 1.053966 1.400121 1.347675 1.429248 1.145768 1.177604 1.588967 1.300891 1.363076 1.536882 1.383285 1.455376 1.992399 2.411772 2.264695 1.845684 1.076719 1.322087 1.112625 1.075779 1.078462 1.218920 1.182920 1.116573 0.954813 1.107808 1.224813 1.070723 1.299981 1.307306 1.108535 1.307880 1.321640 1.140569 1.281198 1.223723 1.101673 1.009655 1.356495 1.082281 1.111114 1.082507 1.737034 1.155624 1.404986 1.456503 1.161271 1.089749 1.592133 1.624674 1.354943 1.284252 1.525683 1.235040 1.270691 1.590463 1.527887 1.540958 1.580148 1.727541 1.719468 1.588623 1.706545 1.564166 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38 39 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.241649 -0.220740 -0.052690 0.484370 -0.500802 -0.512666 -0.508976 -0.512398 0.058699 -0.462869 -0.826134 -0.824171 -0.753064 0.252027 -0.765520 0.217612 0.215937 0.231528 0.227978 0.222094 0.212128 0.216582 0.246858 0.207398 0.230264 0.213190 0.213973 0.221154 0.225100 0.216573 0.218854 0.226514 0.217253 0.227326 0.215928 0.229784 0.247298 0.244015 0.241242 0.00000 -9.90352 -9.89756 -9.89404 -9.89188 -9.89136 -9.89016 -9.88626 -9.87873 -9.87741 -9.87712 -0.99667 -0.92077 -0.76476 -0.73221 -0.68795 -0.67198 -0.66210 -0.64397 -0.61111 -0.57129 -0.55225 -0.54729 -0.50922 -0.49594 -0.46497 -0.43423 -0.42820 -0.41329 -0.40218 -0.39729 -0.39206 -0.38919 -0.38264 -0.37508 -0.36290 -0.35950 -0.34077 -0.33734 -0.33526 -0.33245 -0.32665 -0.31670 -0.31252 -0.30812 -0.30637 -0.29770 -0.28844 -0.28055 -0.27645 -0.25883 -0.25780 -0.25442 -0.24038 -0.21918 -0.03854 0.05193 0.07873 0.08892 0.09470 0.09652 0.10312 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22.65405 22.67011 22.68410 22.69433 22.72106 22.72235 41.53063 41.53859 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 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 -18.79459 -18.75293 -10.02361 -9.95076 -9.90878 -9.90352 -9.89756 -9.89404 -9.89188 -9.89136 -9.89016 -9.88626 -9.87873 -9.87741 -9.87712 -0.99667 -0.92077 -0.76476 -0.73221 -0.68795 -0.67198 -0.66210 -0.64397 -0.61111 -0.57129 -0.55225 -0.54729 -0.50922 -0.49594 -0.46497 -0.43423 -0.42820 -0.41329 -0.40218 -0.39729 -0.39206 -0.38919 -0.38264 -0.37508 -0.36290 -0.35950 -0.34077 -0.33734 -0.33526 -0.33245 -0.32665 -0.31670 -0.31252 -0.30812 -0.30637 -0.29770 -0.28844 -0.28055 -0.27645 -0.25883 -0.25780 -0.25442 -0.24038 -0.21918 -0.03854 0.05193 0.07873 0.08892 0.09470 0.09652 0.10312 0.11073 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85926 0.94969 0.91330 0.98610 1.19613 1.22959 0.17692 0.39282 0.44078 1.13254 0.85917 0.97568 0.85804 1.30815 1.04413 1.02386 0.43911 0.28086 0.33300 1.17438 0.81403 0.71929 0.62126 0.85646 0.85659 0.88302 -0.03104 0.01233 0.08573 1.17442 0.81396 0.72213 0.52622 0.84753 0.84909 0.85114 -0.03044 -0.08947 -0.06896 1.17428 0.81417 0.71885 0.65677 0.86068 0.90683 0.89392 0.10783 0.19564 0.16430 1.17427 0.81416 0.71837 0.66521 0.85503 0.88690 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0.27278 0.51312 0.27002 0.51103 0.27827 0.51272 0.26328 0.51087 0.27457 0.51287 0.26260 0.50371 0.25003 0.50344 0.25081 0.50572 0.25072 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277009 -0.254521 0.007974 0.404374 -0.493280 -0.494632 -0.479113 -0.464762 0.050942 -0.430864 -0.787234 -0.783670 -0.742056 0.281454 -0.761320 0.174821 0.205170 0.221542 0.219836 0.208584 0.209791 0.211243 0.232840 0.203207 0.237247 0.208198 0.206410 0.216110 0.216650 0.210941 0.214906 0.216858 0.210703 0.223994 0.214568 0.224533 0.246258 0.245749 0.243559 0.00000 -4.29143495e-01 -5.84193619e-01 4.17834578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0908 -1.4849 1.0620 2.1266 -92.4871 -97.4904 -94.3858 -6.5141 5.2160 3.0803 2.3007 -2.7026 0.4020 -6.5141 5.2160 3.0803 90.9909 -8.5289 -13.0764 1.1164 -29.8584 19.3640 12.2243 -4.7152 -2.8622 12.1172 -5310.8583 -673.0476 -518.8535 -66.9238 33.9847 26.0452 16.6554 -46.6023 1.8910 -1118.0551 -1054.8800 -200.8416 50.5992 -8.4453 10.0021 0 -659.3670829 7.265E-9 4.477E-5 1.7104849,-2.0093488,0.2988639,-4.8430833,3.8779349,2.290094 C01 [X(C13H24O2)] -0.4291435 -0.5841936 0.4178346 @ -0.000168069 0.000054422 -0.000113899 -0.000058661 0.000021815 0.000038237 0.000101140 -0.000014096 -0.000051019 -0.000060278 0.000020670 -0.000011753 -0.000007893 0.000006895 0.000064592 0.000115024 -0.000051750 -0.000006396 -0.000057026 -0.000082358 -0.000018335 -0.000112520 0.000104924 -0.000018144 0.000217929 0.000036302 0.000135789 -0.000005933 -0.000003297 0.000002908 -0.000011335 -0.000031599 0.000003095 -0.000059813 0.000044984 0.000034558 -0.000039960 0.000019859 -0.000036056 0.000068658 -0.000049745 -0.000021608 0.000060577 0.000028225 -0.000033587 0.000002345 -0.000007728 0.000001469 0.000003419 -0.000018370 0.000020331 -0.000043041 -0.000003399 -0.000005665 0.000033183 -0.000023349 -0.000007708 -0.000002658 0.000002378 0.000020572 -0.000015177 0.000028849 -0.000009477 -0.000009178 0.000022690 0.000021363 -0.000004214 -0.000049121 -0.000021656 0.000005026 -0.000016187 -0.000020115 0.000001469 0.000002347 -0.000019372 -0.000008209 -0.000023539 -0.000012592 -0.000002016 0.000003699 0.000007197 0.000034515 0.000005267 -0.000004972 0.000021883 0.000001538 0.000008513 -0.000003821 0.000020981 -0.000015140 0.000022978 -0.000003941 0.000011538 -0.000013243 -0.000020827 -0.000003795 -0.000004915 0.000013541 -0.000009287 0.000009525 -0.000013036 -0.000006945 -0.000000140 -0.000020556 0.000031433 0.000012687 0.000001305 0.000007086 -0.000027410 0.000000833 0.000041055 0.000009330 0.000012297 -0.000012408 -0.000004178 -0.000020923 0.000010190 188.13789999999995 AuxInfo=1/0/N:13,15,11,12,10,5,6,7,8,14,3,9,4,2,1/E:(3,4)(6,7)(8,9)/CRV:10.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s4;s4;s4;s10;s1s2;s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000079507 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:13,15,11,12,10,5,6,7,8,14,3,9,4,2,1/E:(3,4)(6,7)(8,9)/CRV:10.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s4;s4;s4;s10;s1s2;s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25299.inp" -scrdir="/scratch/" chk=000079507-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 000079507 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000309 0.000078 0.172431 0.027669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.417014e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.7635585056 198 456 198 59 59 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 39 39 39 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 0 188.13789999999995 AuxInfo=1/0/N:13,15,11,12,10,5,6,7,8,14,3,9,4,2,1/E:(3,4)(6,7)(8,9)/CRV:10.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s4;s4;s4;s10;s1s2;s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337065 0.000000 4.340569 5.554818 0.000000 5.901971 6.942468 1.582067 0.000000 3.823127 5.197025 1.555535 2.636387 0.000000 3.859364 4.541458 1.555204 2.636105 2.529568 0.000000 2.433051 4.196191 2.572316 4.003339 1.549971 2.973077 0.000000 2.488736 3.346290 2.569957 4.001702 2.970449 1.550051 2.541481 0.000000 1.503811 2.791315 2.993794 4.503731 2.530140 2.534020 1.532130 1.537028 0.000000 6.438849 7.055382 2.592656 1.563712 3.169530 3.161496 4.616182 4.610155 4.943041 0.000000 6.651316 8.013667 2.553275 1.556610 3.064549 3.971611 4.445598 5.114691 5.362697 2.558582 0.000000 6.673074 7.611501 2.552626 1.556217 3.970875 3.070121 5.115742 4.447820 5.366676 2.556723 2.515179 0.000000 7.984417 8.540308 4.011720 2.635004 4.602465 4.606178 6.102224 6.104682 6.488867 1.546002 3.106270 3.119298 0.000000 1.397457 1.253229 5.413747 6.925093 4.961495 4.628632 3.690335 3.226515 2.475439 7.275653 7.828178 7.625107 8.809408 0.000000 2.390369 2.470630 6.685624 8.241155 6.192782 5.989445 4.770698 4.502017 3.796351 8.705317 9.037687 8.901602 10.247531 1.514789 0.000000 4.393956 5.926248 1.115108 2.164172 2.157827 2.158542 2.757257 2.754850 3.302592 3.517566 2.713423 2.708058 4.789426 5.583473 6.691501 0.000000 4.172348 5.105633 2.193794 2.922772 1.108876 2.800906 2.179585 3.375624 2.800954 2.864545 3.501369 4.345273 4.275431 5.097991 6.432572 3.085215 0.000000 4.599761 6.168640 2.203332 2.846484 1.104844 3.502299 2.171469 3.975246 3.478242 3.479551 2.667654 4.254529 4.699381 5.823417 6.939643 2.517648 1.777939 0.000000 4.651722 5.198327 2.204112 2.847109 3.503055 1.104892 3.978865 2.172235 3.483109 3.467127 4.259683 2.675738 4.705866 5.328898 6.624117 2.520428 3.818710 4.367549 0.000000 4.204816 4.409865 2.194456 2.924412 2.801197 1.108713 3.376416 2.179263 2.802906 2.857565 4.344300 3.512448 4.281844 4.761135 6.228169 3.086279 2.615652 3.819051 1.777262 0.000000 2.615156 4.738390 2.844535 4.284126 2.190470 3.383519 1.107845 2.809882 2.160806 5.203254 4.541336 5.216653 6.641601 4.004688 4.843291 2.570735 3.097701 2.502376 4.213035 4.057757 0.000000 2.681568 4.363983 3.533164 4.823922 2.197635 3.973995 1.106059 3.497517 2.173448 5.258044 5.091333 6.069770 6.690242 3.812374 4.752259 3.774754 2.505743 2.509509 5.022638 4.195990 1.782879 0.000000 2.765786 2.846576 3.528989 4.820416 3.969173 2.194568 3.495226 1.105208 2.176400 5.246747 6.067225 5.094635 6.691999 3.009303 4.281642 3.771780 4.192199 5.017314 2.507595 2.501114 3.812718 4.329049 0.000000 2.669995 3.983173 2.836494 4.277037 3.374716 2.188919 2.805365 1.108332 2.163323 5.193229 5.211521 4.536269 6.639403 3.570737 4.573821 2.561367 4.051884 4.201757 2.503925 3.096649 2.618515 3.809860 1.789382 0.000000 2.119645 2.438619 3.444864 4.772262 2.847993 2.835951 2.192069 2.176498 1.107609 4.854590 5.729994 5.728717 6.367860 2.571927 4.029264 4.031547 2.667860 3.840288 3.824390 2.652763 3.091990 2.502700 2.475070 3.080340 0.000000 6.209055 6.496819 2.801196 2.187883 3.504355 2.772529 4.747133 4.233000 4.719918 1.108110 3.512317 2.797093 2.167136 6.872285 8.346969 3.794284 3.095663 4.097039 2.975565 2.200857 5.412207 5.444211 4.663435 4.949083 4.508829 0.000000 6.172865 6.807431 2.791290 2.189092 2.771831 3.474172 4.225967 4.718541 4.696353 1.108312 2.812986 3.511408 2.165774 7.010479 8.429207 3.791021 2.190485 2.993698 4.066445 3.056925 4.949785 4.663684 5.406208 5.385009 4.486488 1.775313 0.000000 7.726903 9.011913 3.521881 2.209257 4.135387 4.810589 5.545156 6.066347 6.413700 2.897793 1.104909 2.683849 2.867078 8.879090 10.109642 3.666141 4.458337 3.725570 4.931470 5.112889 5.634776 6.178349 6.962319 6.158022 6.736691 3.888061 3.314134 0.000000 6.614151 7.990640 2.915771 2.222124 2.841505 4.375786 4.253777 5.404395 5.341632 2.753573 1.105190 3.496777 3.319769 7.794795 8.995039 3.238122 3.114850 2.182794 4.887817 4.600570 4.475056 4.678603 6.388105 5.605800 5.604789 3.782051 2.560860 1.781166 0.000000 6.495128 8.103043 2.705654 2.206006 3.241628 4.173322 4.355782 5.088572 5.366006 3.523187 1.107205 2.836870 4.167099 7.759773 8.845436 2.401132 3.965889 2.750652 4.416580 4.783732 4.178080 5.043152 6.101153 4.953139 5.928453 4.359823 3.773071 1.783081 1.789661 0.000000 7.745209 8.672698 3.522320 2.208343 4.810326 4.137080 6.068710 5.546178 6.416242 2.888227 2.689579 1.104864 2.870231 8.709298 9.994971 3.667503 5.110390 4.929216 3.729175 4.461643 6.167263 6.965663 6.178673 5.631814 6.732772 3.283293 3.887463 2.384629 3.688855 3.113238 0.000000 6.640939 7.264900 2.907421 2.221851 4.372644 2.836833 5.399048 4.244102 5.338784 2.757248 3.497962 1.105184 3.353098 7.425418 8.743884 3.220054 4.604058 4.882159 2.173687 3.124241 5.601428 6.386982 4.670370 4.455372 5.594860 2.546278 3.778729 3.689901 4.377512 3.879710 1.781504 0.000000 6.530024 7.686392 2.711758 2.205990 4.174119 3.263579 5.094484 4.373691 5.380843 3.522898 2.829723 1.107216 4.174613 7.550727 8.707289 2.400639 4.787066 4.406878 2.781998 3.990679 4.962352 6.105951 5.065598 4.188089 5.937688 3.765638 4.360002 3.092580 3.876518 2.704279 1.783260 1.789209 0.000000 8.466416 8.986623 4.380313 2.927214 5.264201 4.826608 6.712592 6.373030 6.988934 2.210138 3.506382 2.817606 1.104950 9.271279 10.702059 5.027152 5.068367 5.422963 4.667791 4.598300 7.156963 7.417838 6.887024 6.824818 6.942422 2.544092 3.102730 3.088932 4.001271 4.442739 2.315926 2.918327 3.874715 0.000000 8.444567 8.757648 4.782879 3.576844 5.197517 5.194004 6.656669 6.653979 6.942356 2.190479 4.105854 4.110773 1.105986 9.152054 10.627551 5.673363 4.654363 5.355898 5.349872 4.652468 7.323524 7.147328 7.140505 7.316982 6.649701 2.488071 2.490177 3.903097 4.138112 5.191884 3.896487 4.159158 5.194443 1.781441 0.000000 8.436508 9.210179 4.373814 2.930427 4.802797 5.262042 6.350028 6.705229 6.969659 2.208781 2.806091 3.536306 1.104773 9.370694 10.762860 5.026129 4.564923 4.639888 5.432589 5.063583 6.810741 6.858744 7.410566 7.148312 6.923259 3.102468 2.536823 2.329450 2.869567 3.870214 3.125451 4.047458 4.462909 1.786856 1.781573 0.000000 2.634186 3.195183 6.944542 8.503277 6.239866 6.469504 4.739792 5.039343 4.073573 8.985090 9.139414 9.297842 10.525373 2.160698 1.103523 6.926016 6.494845 6.850630 7.208860 6.721102 4.770173 4.496987 5.020553 5.079772 4.324543 8.741372 8.602203 10.234898 8.987958 8.912382 10.369933 9.254840 9.098130 11.061484 10.912269 10.947272 0.000000 2.677537 3.164389 6.758464 8.327074 6.447129 6.067181 5.023433 4.522181 4.098344 8.959312 9.102966 8.839147 10.497959 2.158110 1.104095 6.597464 6.845174 7.168951 6.571512 6.474053 4.873520 5.167938 4.307875 4.341472 4.564633 8.618970 8.792094 10.159537 9.167083 8.799553 9.938100 8.693272 8.516608 10.867646 10.969893 11.003262 1.777712 0.000000 3.334211 2.625552 7.538153 9.061970 7.068979 6.705589 5.708863 5.250068 4.614592 9.412178 9.945313 9.693956 10.939253 2.151316 1.099484 7.620845 7.197550 7.867609 7.297338 6.826337 5.876953 5.660037 4.843482 5.421806 4.655367 8.961891 9.133130 11.004148 9.899844 9.813654 10.789064 9.444629 9.551157 11.385056 11.243793 11.516767 1.803576 1.801354 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:13,15,11,12,10,5,6,7,8,14,3,9,4,2,1/E:(3,4)(6,7)(8,9)/CRV:10.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s4;s4;s4;s10;s1s2;s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5027868 0.2293997 0.2233835 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= 9591 NPrTT= 47358 LenC2= 8697 LenP2D= 28417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.50D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.928861211867 -659.080047431594 -0.151186219727 -659.178591794577 -0.098544362983 -658.335617941232 0.842973853345 -659.283767569905 -0.948149628673 -659.353465495313 -0.069697925408 -659.366096273698 -0.012630778386 -659.366675603309 -0.000579329611 -659.366733021989 -0.000057418679 -659.366982928468 -0.000249906479 -659.366982860792 0.000000067676 -659.366983329638 -0.000000468846 -659.366983562124 -0.000000232486 -659.366983625967 -0.000000063842 -659.366983628180 -0.000000002214 -659.366983628330 -0.000000000149 -659.366983628307 0.000000000023 -659.366983628 17 6.558936635779e+02 -3.658202305935e+03 1.281178100223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026050. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.40D+02 3.67D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 6.94D+01 2.46D+00. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 1.11D-01 4.73D-02. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 3.08D-05 7.22D-04. 48 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 1.38D-09 5.60D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 6.48D-14 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.155 0.189 131.059 -1.511 1.917 121.639 235.486 4.117 237.616 -0.125 17.619 210.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2364.400S 2017-06-12T08:28:00.000+02:00 -18.79458 -18.75293 -10.02362 -9.95076 -9.90877 -9.90352 -9.89755 -9.89404 -9.89187 -9.89136 -9.89016 -9.88626 -9.87873 -9.87740 -9.87712 -0.99667 -0.92077 -0.76475 -0.73221 -0.68795 -0.67198 -0.66210 -0.64398 -0.61110 -0.57130 -0.55225 -0.54729 -0.50922 -0.49594 -0.46496 -0.43423 -0.42819 -0.41329 -0.40218 -0.39728 -0.39206 -0.38919 -0.38264 -0.37509 -0.36290 -0.35950 -0.34077 -0.33734 -0.33526 -0.33245 -0.32666 -0.31670 -0.31252 -0.30812 -0.30638 -0.29770 -0.28844 -0.28055 -0.27645 -0.25883 -0.25780 -0.25442 -0.24038 -0.21918 -0.03854 0.05194 0.07875 0.08893 0.09470 0.09652 0.10312 0.11073 0.11206 0.11568 0.11802 0.12188 0.12573 0.13620 0.14044 0.15127 0.15424 0.15977 0.16143 0.16444 0.17200 0.17253 0.17783 0.18355 0.18394 0.19027 0.19274 0.19508 0.19637 0.20438 0.20678 0.21058 0.21294 0.22325 0.23724 0.24515 0.24676 0.25306 0.25865 0.26501 0.27112 0.27709 0.28035 0.30541 0.31102 0.32020 0.32760 0.32772 0.33135 0.34645 0.35761 0.35857 0.36874 0.37711 0.38514 0.38754 0.39111 0.40399 0.41557 0.43349 0.44277 0.45081 0.46539 0.47736 0.48555 0.49410 0.50354 0.51507 0.52850 0.53672 0.54576 0.57580 0.58485 0.58906 0.60145 0.64140 0.66896 0.68887 0.70786 0.73751 0.78533 0.79884 0.80218 0.85447 0.86447 0.87619 0.88950 0.89945 0.92704 0.93405 0.95909 0.96822 0.99231 0.99823 1.03451 1.04944 1.05547 1.06067 1.06445 1.07852 1.08490 1.09788 1.10384 1.11167 1.11635 1.13224 1.15736 1.17392 1.19049 1.21517 1.22950 1.23888 1.26332 1.27937 1.29310 1.30059 1.31777 1.34485 1.36998 1.41125 1.48792 1.50876 1.65064 1.77566 22.37904 22.45418 22.53227 22.60673 22.61220 22.61822 22.62866 22.65405 22.67012 22.68411 22.69435 22.72107 22.72236 41.53063 41.53859 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277041 -0.254523 0.009059 0.404031 -0.493577 -0.494785 -0.479183 -0.464866 0.051150 -0.430780 -0.787257 -0.783445 -0.742078 0.281444 -0.761307 0.174546 0.205196 0.221534 0.219808 0.208569 0.209798 0.211261 0.232833 0.203203 0.237227 0.208193 0.206389 0.216073 0.216607 0.210949 0.214877 0.216813 0.210662 0.223985 0.214571 0.224502 0.246259 0.245746 0.243557 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.277041 -0.254523 0.183605 0.404031 -0.066847 -0.066408 -0.058124 -0.028830 0.288376 -0.016198 -0.143627 -0.141092 -0.079021 0.281444 -0.025745 0.00000 4.09421031e-01 6.43537458e-01 3.44049821e-01 1.83154901e+02 1.89154201e-01 1.31058618e+02 -1.51054723e+00 1.91689568e+00 1.21639497e+02 -26.9915 -20.1905 -6.4246 -0.0007 -0.0006 0.0007 10.7515 30.4987 37.7982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.9191 30.1619 36.7581 49.7384 70.0855 92.6370 129.0241 167.3407 186.2977 199.3781 213.8561 229.9829 253.4049 264.7656 268.9521 309.3473 322.2800 343.7742 367.0859 389.3683 433.5703 439.6677 461.5406 465.7178 503.8138 569.1861 583.8208 627.0004 714.0100 777.5104 785.7525 789.3534 842.9869 863.4984 897.9828 903.5013 926.5580 930.2108 942.8313 962.3764 977.8949 997.9117 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