Gaussian 09 GINC-KIMIK2079 CBGUSER 000256493 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:15,16,18,8,11,12,17,9,10,5,6,14,7,13,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9;s10;s1s2s7;s3s7;s11;s12;s1;s17;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16255.inp" -scrdir="/scratch/" chk=000256493.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256493 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 13 17 13 14 5 6 7 8 9 19 20 10 21 22 13 14 23 24 25 26 11 27 28 12 29 30 15 31 32 16 33 34 35 36 37 38 39 40 18 41 42 43 44 45 1.373 1.4657 1.2048 1.1551 1.5484 1.548 1.5813 1.5348 1.5332 1.1124 1.1088 1.5329 1.1091 1.1101 1.5246 1.4547 1.1337 1.0954 1.0967 1.0976 1.5361 1.1074 1.1071 1.536 1.1101 1.1071 1.5268 1.1081 1.1079 1.5268 1.1077 1.1078 1.0958 1.0958 1.0961 1.096 1.0962 1.096 1.5135 1.1055 1.1045 1.0989 1.1002 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 13 5 5 5 6 6 7 4 4 4 9 9 19 4 4 4 10 10 21 4 4 4 13 13 14 4 4 4 24 24 25 5 5 5 11 11 27 6 6 6 12 12 29 9 9 9 15 15 31 10 10 10 16 16 33 1 1 2 11 11 11 35 35 36 12 12 12 38 38 39 1 1 1 18 18 41 17 17 17 43 43 44 1 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 7 8 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 13 14 23 14 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 2 7 7 35 36 37 36 37 37 38 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 118.2859 109.9138 108.8024 110.5995 109.1781 110.7983 107.4839 114.1687 109.4393 109.5196 109.4617 108.8628 104.9841 115.179 109.4768 108.1344 109.5243 109.1337 104.8825 111.2098 112.6226 107.3401 109.643 108.035 107.8028 112.3089 112.0101 110.9072 107.7148 106.905 106.6865 111.0486 110.1636 110.3725 109.6353 109.4948 105.9985 111.148 110.2836 110.2924 109.302 109.5948 106.0885 111.6513 109.8802 109.9335 109.7677 109.7367 105.6993 111.6016 109.9629 109.9297 109.7339 109.6913 105.7546 123.0452 107.0546 129.8999 111.6887 111.6801 111.0737 107.4812 107.3424 107.3416 111.7236 111.644 111.1922 107.3015 107.4304 107.309 109.5262 100.7186 108.5313 113.446 112.8948 110.9386 111.5573 111.3279 111.4671 107.121 107.7444 107.3967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 3 3 14 14 7 7 11 11 -1 -2 180.7571 estimate D2E/DX2|estimate D2E/DX2 181.0879 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 17 17 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 14 14 23 23 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 1 1 1 41 41 41 42 42 42 1 1 1 1 1 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 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 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 17 17 17 17 17 17 17 17 17 13 13 17 17 17 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 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 7 18 41 42 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 13 14 23 13 14 23 13 14 23 24 25 26 24 25 26 24 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 1 2 1 2 1 2 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 43 44 45 43 44 45 43 44 45 -2.8526 176.9379 -78.0142 162.1981 45.6433 58.4024 -64.6662 -179.2494 177.9033 54.8346 -59.7486 -64.2554 172.6759 58.0927 172.8745 48.9587 -64.7757 53.6032 -70.3126 175.9531 -64.5852 171.499 57.7647 -69.5816 53.9474 172.4442 50.3766 173.9055 -67.5976 170.6223 -65.8487 52.6481 -178.7224 -57.349 61.726 59.1369 -179.4897 -60.4147 -60.0768 61.2966 -179.6284 178.1254 56.4652 -60.2502 -58.818 179.5218 62.8064 55.4188 -66.2413 177.0433 173.5032 -65.1099 51.7398 -62.606 58.7808 175.6305 51.6909 173.0778 -70.0725 -121.1288 58.6423 113.6582 -66.5707 -3.5756 176.1955 179.7158 57.6776 -58.2484 -58.3158 179.646 63.72 57.5796 -64.4586 179.6154 177.4255 55.4063 -60.6325 55.466 -66.5532 177.408 -60.4055 177.5754 61.5366 -60.2246 60.1731 179.9709 61.8782 -177.724 -57.9263 177.6264 -61.9759 57.8219 -59.8375 60.3294 -179.8581 62.3134 -177.5196 -57.7072 178.083 -61.75 58.0624 -48.6897 70.9177 -169.1857 62.9578 -177.4348 -57.5383 -169.7419 -50.1345 69.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 12026 LenP2D= 38030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.43D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00243 0.00283 0.00292 0.00309 0.00329 0.00401 0.00410 0.00414 0.00488 0.00510 0.00763 0.00915 0.02063 0.03195 0.03475 0.03492 0.03503 0.03569 0.03694 0.04378 0.04648 0.04706 0.04768 0.04791 0.04807 0.04814 0.04997 0.05003 0.05151 0.05224 0.05381 0.05417 0.05486 0.05496 0.05515 0.05546 0.05554 0.05566 0.05662 0.05795 0.06458 0.07334 0.08168 0.08229 0.08277 0.08371 0.08406 0.08886 0.09227 0.09936 0.11641 0.12049 0.12114 0.12231 0.12253 0.12665 0.12849 0.13750 0.15337 0.15543 0.15869 0.15981 0.15994 0.15999 0.16000 0.16001 0.16002 0.16008 0.16027 0.16067 0.16142 0.16472 0.18541 0.20764 0.21859 0.21915 0.21930 0.22068 0.22407 0.23281 0.24276 0.24657 0.25636 0.25960 0.27029 0.27884 0.28836 0.28884 0.28897 0.29155 0.29524 0.29684 0.29725 0.30040 0.31004 0.31223 0.31999 0.32573 0.32703 0.32754 0.32802 0.32807 0.32826 0.32833 0.32849 0.32895 0.33015 0.33051 0.33087 0.33161 0.33452 0.33680 0.33847 0.34036 0.34043 0.34094 0.34114 0.34122 0.34132 0.34143 0.34154 0.34232 0.34867 0.36907 0.38326 0.51116 0.92207 1.24792 RFO step: Lambda=-1.97840336D-08. 1 2 0.00066148 0.00000015 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A77 A78 A79 A80 A81 A82 A83 A84 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 2.63568 2.83603 2.36022 2.25422 2.95390 2.95260 3.02013 2.93471 2.92270 2.09170 2.09600 2.92272 2.09874 2.09338 2.91262 2.78682 2.08897 2.08826 2.08819 2.08649 2.92493 2.09430 2.09501 2.92352 2.09277 2.09416 2.91671 2.09549 2.09535 2.91703 2.09757 2.09648 2.09118 2.09099 2.08892 2.09093 2.09072 2.08907 2.89213 2.08114 2.08616 2.08632 2.08408 2.08943 2.03348 1.92544 1.90803 1.92836 1.90014 1.93506 1.86550 2.02526 1.90368 1.88964 1.90083 1.88676 1.84975 2.04822 1.89972 1.87298 1.90122 1.88524 1.84603 1.97759 1.95332 1.87945 1.91094 1.86346 1.87370 1.95287 1.93733 1.92735 1.88155 1.87765 1.88449 1.95052 1.92693 1.93158 1.89532 1.89505 1.86177 1.95203 1.92943 1.92164 1.89140 1.89865 1.86836 1.96871 1.90613 1.90376 1.91446 1.91354 1.85365 1.97211 1.90290 1.90767 1.91238 1.91196 1.85299 2.16191 1.91050 2.21078 1.93852 1.93725 1.94494 1.87852 1.88092 1.88092 1.93851 1.93747 1.94589 1.87718 1.88176 1.88016 1.93484 1.80288 1.88865 1.95948 1.94635 1.92549 1.93746 1.93623 1.91100 1.90472 1.88718 1.88588 3.15231 3.16386 -0.01117 3.13181 -1.49863 2.68233 0.64090 1.13525 -1.01859 -3.02387 -3.05895 1.07040 -0.93488 -1.01064 3.11872 1.11343 3.13551 0.96722 -1.02296 1.04176 -1.12653 -3.11671 -1.00571 3.10919 1.11901 -1.16170 1.00941 3.06470 0.94280 3.11391 -1.11398 3.03397 -1.07810 0.97719 -2.96245 -0.85968 1.22975 1.18046 -2.99995 -0.91052 -0.88810 1.21467 -2.97908 3.13048 1.01895 -1.03831 -0.99739 -3.10892 1.11700 1.00488 -1.10665 3.11927 3.13489 -1.03901 1.02178 -0.98076 1.12852 -3.09387 1.01653 3.12582 -1.09658 -1.94971 1.19333 2.13953 -1.00062 0.11636 -3.02379 -3.13463 1.01498 -1.00392 -1.00484 -3.13842 1.12586 1.01311 -1.12047 -3.13937 -3.12873 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-0.00026 0.00021 0.00020 0.00021 0.00020 0.00019 0.00020 0.00021 0.00021 0.00022 -0.00021 -0.00022 -0.00021 -0.00023 -0.00024 -0.00023 -0.00022 -0.00022 -0.00022 0.00034 0.00036 0.00042 0.00031 0.00033 0.00038 0.00025 0.00027 0.00033 0.00005 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00005 0.00008 0.00002 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00006 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00012 -0.00001 0.00003 -0.00005 0.00002 -0.00007 0.00008 -0.00008 0.00005 0.00000 0.00001 0.00003 0.00000 -0.00006 0.00008 -0.00005 0.00003 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00006 -0.00007 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 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-0.00023 -0.00021 -0.00021 0.00018 0.00017 0.00018 0.00017 0.00017 0.00018 0.00018 0.00018 0.00019 -0.00021 -0.00021 -0.00020 -0.00023 -0.00023 -0.00023 -0.00022 -0.00022 -0.00021 0.00028 0.00028 0.00032 0.00024 0.00023 0.00028 0.00020 0.00020 0.00024 2.63573 2.83601 2.36022 2.25419 2.95387 2.95258 3.02018 2.93479 2.92272 2.09170 2.09600 2.92277 2.09875 2.09339 2.91256 2.78682 2.08894 2.08827 2.08820 2.08650 2.92497 2.09429 2.09501 2.92356 2.09276 2.09415 2.91673 2.09549 2.09535 2.91706 2.09756 2.09647 2.09119 2.09099 2.08892 2.09093 2.09072 2.08908 2.89219 2.08112 2.08616 2.08631 2.08407 2.08945 2.03360 1.92543 1.90806 1.92832 1.90016 1.93499 1.86558 2.02518 1.90373 1.88964 1.90084 1.88679 1.84975 2.04816 1.89980 1.87293 1.90126 1.88525 1.84602 1.97763 1.95331 1.87944 1.91095 1.86345 1.87365 1.95292 1.93731 1.92736 1.88156 1.87761 1.88448 1.95058 1.92688 1.93157 1.89534 1.89504 1.86177 1.95206 1.92949 1.92157 1.89139 1.89865 1.86836 1.96873 1.90611 1.90375 1.91448 1.91353 1.85366 1.97213 1.90288 1.90766 1.91237 1.91197 1.85300 2.16191 1.91049 2.21078 1.93850 1.93725 1.94495 1.87853 1.88092 1.88092 1.93849 1.93748 1.94590 1.87719 1.88177 1.88016 1.93492 1.80283 1.88868 1.95942 1.94632 1.92551 1.93743 1.93623 1.91106 1.90473 1.88713 1.88588 3.15235 3.16381 -0.01103 3.13209 -1.49853 2.68248 0.64104 1.13539 -1.01844 -3.02374 -3.05877 1.07059 -0.93472 -1.01036 3.11900 1.11369 3.13564 0.96729 -1.02289 1.04184 -1.12650 -3.11669 -1.00569 3.10914 1.11896 -1.16195 1.00921 3.06443 0.94257 3.11373 -1.11423 3.03371 -1.07831 0.97691 -2.96256 -0.85976 1.22965 1.18045 -2.99994 -0.91052 -0.88814 1.21465 -2.97912 3.13044 1.01889 -1.03833 -0.99741 -3.10896 1.11700 1.00487 -1.10667 3.11928 3.13450 -1.03936 1.02142 -0.98107 1.12826 -3.09415 1.01624 3.12557 -1.09684 -1.95009 1.19308 2.13911 -1.00090 0.11599 -3.02403 -3.13459 1.01500 -1.00389 -1.00482 -3.13841 1.12588 1.01313 -1.12046 -3.13935 -3.12888 1.02342 -0.99507 1.02299 -1.10789 -3.12638 -1.00257 -3.13345 1.13125 -1.04710 1.04213 3.13869 1.08179 -3.11217 -1.01561 3.11090 -1.08305 1.01350 -1.03557 1.05213 -3.13467 1.08998 -3.10551 -1.00912 3.11622 -1.07927 1.01711 -0.96878 1.15221 -3.05102 1.03763 -3.12457 -1.04461 -3.07452 -0.95354 1.12642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.003403 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.934866e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 13 17 13 14 5 6 7 8 9 19 20 10 21 22 13 14 23 24 25 26 11 27 28 12 29 30 15 31 32 16 33 34 35 36 37 38 39 40 18 41 42 43 44 45 1.3947 1.5008 1.249 1.1929 1.5631 1.5624 1.5982 1.553 1.5466 1.1069 1.1092 1.5466 1.1106 1.1078 1.5413 1.4747 1.1054 1.1051 1.105 1.1041 1.5478 1.1083 1.1086 1.5471 1.1074 1.1082 1.5435 1.1089 1.1088 1.5436 1.11 1.1094 1.1066 1.1065 1.1054 1.1065 1.1064 1.1055 1.5305 1.1013 1.1039 1.104 1.1028 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 13 5 5 5 6 6 7 4 4 4 9 9 19 4 4 4 10 10 21 4 4 4 13 13 14 4 4 4 24 24 25 5 5 5 11 11 27 6 6 6 12 12 29 9 9 9 15 15 31 10 10 10 16 16 33 1 1 2 11 11 11 35 35 36 12 12 12 38 38 39 1 1 1 18 18 41 17 17 17 43 43 44 1 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 7 8 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 13 14 23 14 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 2 7 7 35 36 37 36 37 37 38 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 116.51 110.3195 109.3222 110.4871 108.8702 110.8707 106.8851 116.0389 109.0727 108.2687 108.9097 108.1032 105.9829 117.3545 108.846 107.3139 108.9322 108.0164 105.7697 113.3073 111.9173 107.6846 109.4885 106.7683 107.3548 111.8909 111.0007 110.4288 107.8051 107.5813 107.9734 111.7567 110.405 110.6714 108.5939 108.5782 106.6716 111.8431 110.5483 110.102 108.3692 108.7844 107.0494 112.7988 109.2133 109.0773 109.6906 109.6379 106.2062 112.9938 109.0281 109.3014 109.5713 109.5473 106.1688 123.8683 109.4636 126.6681 111.069 110.9963 111.4366 107.6312 107.7687 107.7687 111.0687 111.0088 111.4913 107.5547 107.8169 107.7255 110.858 103.2972 108.2117 112.2697 111.5177 110.3224 111.0081 110.9379 109.492 109.1326 108.1272 108.0527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 3 14 7 11 -1 180.614 -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 17 17 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 14 14 23 23 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 1 1 1 41 41 41 42 42 1 1 1 1 1 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 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 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 17 17 17 17 17 17 17 17 13 13 17 17 17 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 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 7 18 41 42 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 13 14 23 13 14 23 13 14 23 24 25 26 24 25 26 24 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 1 2 1 2 1 2 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 43 44 45 43 44 45 43 44 -0.64 179.4397 -85.8654 153.6859 36.7209 65.0448 -58.3609 -173.2551 -175.265 61.3294 -53.5648 -57.9051 178.6892 63.795 179.6515 55.4178 -58.6111 59.6883 -64.5455 -178.5743 -57.623 178.1433 64.1145 -66.5604 57.835 175.5945 54.0186 178.4141 -63.8264 173.8339 -61.7706 55.9889 -169.7362 -49.2563 70.4594 67.6355 -171.8846 -52.169 -50.8844 69.5955 -170.6888 179.3631 58.3817 -59.4911 -57.1463 -178.1278 63.9995 57.5752 -63.4063 178.721 179.6161 -59.5308 58.5437 -56.1935 64.6596 -177.266 58.243 179.0961 -62.8294 -111.7099 68.3726 122.586 -57.3314 6.667 -173.2505 -179.6012 58.1538 -57.5206 -57.5733 -179.8183 64.5073 58.0467 -64.1983 -179.8727 -179.2629 58.6456 -57.0054 58.6267 -63.4648 -179.1158 -57.43 -179.5215 64.8275 -60.0045 59.7 179.8231 61.9719 -178.3236 -58.2005 178.2311 -62.0644 58.0587 -59.3217 60.2945 -179.592 62.4646 -177.9192 -57.8056 178.5586 -61.8252 58.2883 -55.5229 66.0008 -174.8289 59.4383 -179.038 -59.8677 -176.1685 -54.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:15,16,18,8,11,12,17,9,10,5,6,14,7,13,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9;s10;s1s2s7;s3s7;s11;s12;s1;s17;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267309 0.000000 4.271036 3.909718 0.000000 3.484743 3.137339 3.534645 0.000000 4.352833 3.108699 3.658100 1.548393 0.000000 3.475184 3.419918 4.952820 1.547993 2.535074 0.000000 2.331808 2.476294 2.609668 1.581255 2.544829 2.550463 0.000000 4.596561 4.590796 3.779196 1.534772 2.534810 2.537521 2.512795 0.000000 5.664111 4.394584 5.037000 2.586904 1.533176 3.041338 3.949092 3.106765 0.000000 3.308539 4.173638 5.544932 2.600953 3.935856 1.532851 3.015356 3.132114 4.518432 0.000000 6.708664 5.036402 5.657509 3.935914 2.530239 4.461966 5.070833 4.482152 1.536137 5.977733 0.000000 4.312941 5.151740 7.046683 3.942247 5.062865 2.531397 4.475052 4.467156 5.343750 1.536039 6.744254 0.000000 1.373032 1.204757 3.444724 2.562998 3.105104 2.912719 1.524557 3.872586 4.490535 3.359781 5.423146 4.528440 0.000000 3.298740 3.080270 1.155132 2.527083 2.933218 3.855392 1.454701 3.017860 4.394799 4.416619 5.239765 5.906112 2.435463 0.000000 8.032292 6.429661 7.096837 5.120196 3.891704 5.401724 6.421611 5.458257 2.534078 6.865667 1.526806 7.409829 6.804236 6.674531 0.000000 4.853498 6.187899 7.888939 5.132266 6.409099 3.891308 5.379309 5.472837 6.796439 2.533236 8.229612 1.526790 5.425905 6.772678 8.908959 0.000000 1.465718 2.739570 5.487476 4.741523 5.414916 4.467658 3.724398 5.971812 6.641027 4.258979 7.555883 4.873228 2.437386 4.605145 8.844090 5.275774 0.000000 2.433485 3.186127 6.499808 4.935932 5.553454 4.210484 4.365283 6.241994 6.510998 3.997321 7.436612 4.159280 3.107461 5.500170 8.556373 4.630060 1.513479 0.000000 4.011042 2.309273 3.907153 2.186681 1.112442 2.809710 2.725588 3.492666 2.173630 4.198303 2.761884 5.206882 2.696264 3.170202 4.180058 6.563388 4.841403 4.931679 0.000000 4.794030 3.516063 2.966787 2.185037 1.108838 3.498009 2.766656 2.759543 2.163195 4.766646 2.723760 6.020613 3.505811 2.564207 4.153283 7.289959 5.923422 6.290673 1.762074 0.000000 3.248929 2.815994 5.252495 2.184327 2.681910 1.109100 2.865632 3.490641 3.223402 2.171657 4.413690 2.794140 2.638060 4.158805 5.393603 4.188302 3.947038 3.487386 2.501643 3.716311 0.000000 4.579220 4.326861 5.701311 2.167523 2.789971 1.110052 3.508397 2.739126 2.692504 2.167323 4.140308 2.701149 3.963280 4.677272 4.803606 4.150795 5.509093 5.088720 3.225918 3.793744 1.759186 0.000000 2.291486 3.319368 3.138837 2.203219 3.508853 2.827778 1.133684 2.656563 4.773366 2.690322 6.028341 4.180018 2.163264 2.099961 7.297141 4.805204 3.750728 4.445764 3.791131 3.754174 3.338713 3.796795 0.000000 4.539956 5.049814 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4.684427 4.617575 5.020497 2.758713 6.188257 6.498034 6.122906 2.534323 3.088393 2.740503 2.105091 5.002496 4.363244 4.138017 3.109859 1.768520 0.000000 2.375843 3.739534 5.230361 2.907956 4.259150 2.182176 2.706071 3.610708 5.135452 1.110145 6.518083 2.172361 2.789917 4.102822 7.561429 2.739201 3.319992 3.283533 4.350181 4.981980 2.507048 3.091564 2.208723 3.238715 4.455928 4.240190 5.404544 4.871110 0.000000 3.948819 4.940069 5.536447 2.805672 4.271416 2.179968 3.259444 2.753697 4.798831 1.107059 6.319659 2.173837 4.001204 4.490081 7.157726 2.781811 5.059964 4.984006 4.768051 4.955400 3.093197 2.576241 2.701105 2.115171 3.729085 3.108846 4.707467 4.561935 1.771769 0.000000 6.489289 4.582437 5.805575 4.224834 2.758282 4.628109 5.157048 5.080821 2.178349 6.157970 1.108077 6.861980 5.195443 5.363411 2.168720 8.358309 7.155394 6.988885 2.523728 3.035349 4.313466 4.453900 6.191143 6.107265 5.242037 4.925799 3.093342 2.539004 6.580010 6.667794 0.000000 6.989033 5.300362 5.222298 4.209480 2.763604 5.055939 5.167630 4.584818 2.178908 6.531846 1.107911 7.469840 5.653366 5.025806 2.168198 8.908065 7.919530 7.996431 3.094765 2.490016 5.102346 4.859443 6.149585 5.679237 4.427944 4.371368 2.536991 3.092132 6.989416 6.771882 1.766261 0.000000 4.213686 4.817763 7.309023 4.237805 5.129715 2.743148 4.706318 5.067538 5.408188 2.179017 6.671004 1.107668 4.413981 6.155640 7.341816 2.167966 4.487924 3.496826 5.046464 6.152481 2.545841 2.964101 4.596831 4.923245 6.104124 5.208565 5.799072 4.649257 2.552905 3.092697 6.618092 7.472255 0.000000 5.257738 5.824544 7.542888 4.200425 5.188685 2.784346 5.056356 4.520440 5.155046 2.178692 6.546220 1.107801 5.277115 6.432094 7.001830 2.167519 5.885701 5.127116 5.460288 6.173628 3.173077 2.490390 4.847053 4.273778 5.616274 4.373119 5.217054 4.399708 3.092522 2.521487 6.774458 7.331608 1.766492 0.000000 8.061822 6.531793 7.693925 5.300935 4.224123 5.261986 6.666229 5.746715 2.806065 6.674213 2.183666 6.997901 6.922268 7.133259 1.095759 8.502708 8.770282 8.298868 4.407216 4.729257 5.162144 4.551370 7.489559 6.674911 6.116296 5.115189 3.133908 2.576637 7.429631 7.050386 2.538351 3.092429 6.847556 6.516040 0.000000 8.468397 7.053551 7.262892 5.287467 4.226701 5.640812 6.673305 5.311624 2.805548 7.019377 2.183589 7.593739 7.271463 6.881954 1.095800 9.042453 9.403426 9.162919 4.756796 4.398286 5.836625 4.947729 7.453962 6.283975 5.433177 4.581956 2.584733 3.122321 7.793342 7.147412 3.092848 2.538321 7.675320 7.092323 1.767158 0.000000 8.817023 7.047559 7.686859 6.045674 4.700353 6.391986 7.244185 6.427021 3.491992 7.882668 2.176273 8.430672 7.543513 7.372978 1.096128 9.940952 9.564250 9.297241 4.857025 4.821664 6.296354 5.850644 8.181764 7.464862 6.508447 5.894239 3.775566 3.769103 8.527531 8.208083 2.504208 2.502991 8.299022 8.047056 1.765852 1.765876 0.000000 4.304014 5.918630 7.707502 5.321774 6.630224 4.209637 5.247071 5.794754 7.232044 2.802632 8.636266 2.184254 5.117985 6.608180 9.456935 1.095983 4.570622 4.033870 6.673929 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5.889592 2.907844 2.198109 2.861783 4.383381 3.482898 1.108630 4.261682 2.172135 4.872396 4.845265 5.096576 2.791366 6.343814 6.689469 6.386593 2.548518 3.095845 3.084353 2.166687 5.077406 4.429980 3.958893 3.057231 1.778274 0.000000 2.643011 4.224324 5.322712 2.929443 4.348723 2.195656 2.803752 3.511880 5.267562 1.107444 6.670946 2.167874 3.115954 4.178053 7.756620 2.795360 3.783174 3.950122 4.492362 5.023139 2.552763 3.091733 2.201670 3.100436 4.444138 4.010396 5.523470 5.049889 0.000000 4.272827 5.373447 5.769008 2.915461 4.340937 2.190503 3.522780 2.804043 4.818953 1.108183 6.351136 2.173842 4.352435 4.717956 7.181726 2.792727 5.493219 5.524640 4.828474 5.055933 3.099173 2.518937 3.024338 2.319639 3.865491 2.882269 4.767952 4.525557 1.781615 0.000000 6.512308 4.727351 5.984845 4.263826 2.784388 4.682872 5.232921 5.112377 2.180594 6.227110 1.108888 6.912908 5.296858 5.494124 2.182944 8.438811 7.142232 6.936366 2.532228 3.086627 4.470196 4.396081 6.231948 6.165514 5.159205 5.030576 3.087856 2.525339 6.742126 6.672978 0.000000 6.969107 5.242418 5.236314 4.251405 2.777162 5.149184 5.177825 4.651744 2.178772 6.627152 1.108812 7.596670 5.644655 5.031387 2.182209 9.042225 7.846766 7.937815 3.079452 2.514322 5.256155 4.918156 6.159581 5.746904 4.340940 4.605296 2.525436 3.086735 7.099360 6.836764 1.773533 0.000000 3.961961 5.083468 7.329787 4.268375 5.197538 2.786869 4.663717 5.134124 5.678494 2.178350 6.913759 1.109988 4.429684 6.137628 7.740388 2.182377 4.373180 3.583953 5.025671 6.177009 2.527462 3.099716 4.481932 5.055154 6.176620 5.210238 6.166102 5.008234 2.513699 3.088275 6.762130 7.654645 0.000000 5.191792 6.066204 7.665650 4.259510 5.187076 2.777829 5.131116 4.685661 5.258959 2.181467 6.597423 1.109407 5.369514 6.521771 7.154937 2.181634 5.909738 5.257845 5.320428 6.202303 3.066707 2.519972 4.944913 4.628944 5.781802 4.407501 5.497555 4.469117 3.085726 2.533416 6.681884 7.406016 1.774453 0.000000 8.198504 6.858483 7.767349 5.389741 4.278239 5.454591 6.783791 5.760505 2.843583 6.822281 2.198830 7.236367 7.143875 7.217978 1.106606 8.693742 8.945911 8.519461 4.451935 4.778221 5.526522 4.671157 7.583488 6.781081 5.941395 5.176859 3.154035 2.606868 7.646896 7.026279 2.549882 3.109160 7.297052 6.631893 0.000000 8.565983 7.223640 7.199985 5.377284 4.271250 5.860139 6.738540 5.350240 2.840040 7.189272 2.197831 7.894280 7.404924 6.867359 1.106502 9.282221 9.519557 9.356501 4.784738 4.425403 6.181715 5.166530 7.521047 6.397350 5.238721 4.758977 2.599228 3.155410 7.963239 7.180483 3.108998 2.548513 8.134470 7.363697 1.786247 0.000000 8.894528 7.206555 7.742023 6.138175 4.759307 6.568890 7.332497 6.491313 3.538272 8.035221 2.202562 8.650246 7.675156 7.437654 1.105408 10.135288 9.624576 9.372519 4.895019 4.880640 6.598083 5.974120 8.257262 7.582880 6.382688 6.078610 3.803466 3.807524 8.729664 8.243525 2.530613 2.528870 8.670078 8.170309 1.786929 1.786845 0.000000 4.560151 6.462616 7.859212 5.409085 6.759518 4.279740 5.397558 5.792033 7.421281 2.841561 8.836304 2.198877 5.454646 6.744213 9.718004 1.106473 5.106828 4.835388 6.821370 7.549229 4.459146 4.779112 4.690798 5.212440 6.803489 6.004895 7.645281 6.927813 2.607099 3.149744 8.858090 9.425541 2.551944 3.108909 9.381919 9.920652 10.723139 0.000000 5.671191 7.267882 8.181526 5.406010 6.753865 4.275919 5.813764 5.401745 7.104677 2.848179 8.590065 2.198034 6.249972 7.103575 9.255264 1.106362 6.480848 6.185969 7.044079 7.573426 4.787842 4.423578 5.144212 4.805097 6.450978 5.323662 7.115877 6.546238 3.170991 2.611370 8.796383 9.225015 3.108896 2.546154 8.869845 9.295579 10.320185 1.785153 0.000000 5.845831 7.414524 9.099651 6.154113 7.322568 4.761169 6.526978 6.531755 7.659531 3.540290 9.020210 2.203463 6.564087 7.945574 9.666580 1.105491 6.268509 5.606358 7.361874 8.258301 4.890050 4.886294 6.000510 6.116950 7.620146 6.459411 7.891814 6.943146 3.807321 3.811226 9.027660 9.772247 2.527856 2.530239 9.143323 9.881960 10.670123 1.787436 1.786307 0.000000 2.055580 3.763499 6.163853 5.539584 6.327746 5.241355 4.424615 6.675053 7.664311 4.979472 8.586560 5.367642 3.279145 5.287456 9.958064 5.744060 1.101290 2.198316 5.826355 6.707761 4.686359 6.272404 4.217092 6.473799 7.225439 7.472667 8.303844 7.619651 4.063311 5.840954 8.201022 8.833989 4.798304 6.371392 9.953369 10.482350 10.665868 5.001638 6.536692 6.323537 0.000000 2.122865 2.456612 5.483785 5.139011 5.495465 5.103879 4.054900 6.477919 6.863886 5.380817 7.519831 5.943301 2.579120 4.704694 8.949717 6.714416 1.103947 2.190978 4.794074 5.764654 4.377010 6.081973 4.306915 6.562860 6.874438 7.288089 7.635294 6.942625 4.665924 6.304256 7.004426 7.684863 5.300649 6.781599 9.036813 9.575484 9.524947 6.190342 7.506755 7.325354 1.809976 0.000000 2.728939 4.029732 7.070246 5.046349 5.770551 4.091644 4.657823 6.295333 6.732090 3.847172 7.703808 3.606920 3.631814 5.960673 8.841531 4.212331 2.184639 1.104031 5.209659 6.525176 3.323371 4.855684 4.583669 6.241373 7.115103 6.765097 7.452582 6.336210 3.385519 4.905747 7.269386 8.254483 2.699493 4.448771 8.574108 9.427390 9.602524 3.828980 5.218531 4.533412 2.554442 3.108618 0.000000 2.810499 2.893431 6.524448 4.676485 4.918779 3.996784 4.363244 6.154822 5.884748 4.422507 6.568475 4.483397 3.063543 5.495120 7.764440 5.510013 2.182861 1.102849 4.097968 5.616947 2.963597 4.692740 4.714359 6.396268 6.823010 6.635087 6.778321 5.588594 4.144779 5.514353 5.958581 7.079946 3.581079 5.089975 7.569487 8.484678 8.389082 5.324476 6.442036 5.893929 3.111810 2.513548 1.798137 0.000000 3.447877 4.167123 7.629892 6.171277 6.593200 5.462274 5.579522 7.564296 7.636752 5.497670 8.344597 5.357706 4.211004 6.651924 9.550935 5.984016 2.166585 1.105680 5.809359 7.216270 4.532611 6.229823 5.692048 7.619801 8.243910 8.118751 8.490204 7.337191 4.982467 6.569308 7.718650 8.815275 4.394730 6.123198 9.339160 10.268407 10.161307 5.544202 7.000893 6.224216 2.534926 2.555414 1.789135 1.787335 0.000000 0.3987288 0.2551617 0.2117597 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= 226 226 227 227 228 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 11953 LenP2D= 37587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.61D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -791.405643442294 -791.578629550920 -0.172986108626 -791.700054078634 -0.121424527714 -790.801029755207 0.899024323427 -791.818556322808 -1.017526567601 -791.893485912644 -0.074929589837 -791.904882434132 -0.011396521488 -791.905111484933 -0.000229050801 -791.905133484898 -0.000021999965 -791.905681694964 -0.000548210066 -791.905682299589 -0.000000604625 -791.905682208105 0.000000091484 -791.905682808433 -0.000000600328 -791.905682847453 -0.000000039020 -791.905682847723 -0.000000000270 -791.905682848336 -0.000000000613 -791.905682848370 -0.000000000034 -791.905682848376 -0.000000000006 -791.905682848 18 7.885751019747e+02 -4.699468310499e+03 1.690503419909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19942487e+00 -1.57190854e+00 3.49462765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008610370 -0.001106293 -0.016678074 0.031256032 0.013980452 0.059321832 0.042145678 0.069684871 -0.027438754 0.003704149 0.004596140 0.002667054 0.000162320 0.003994638 0.004700125 0.001463388 -0.001867728 0.001137023 -0.006796206 -0.011382054 -0.012362418 0.003562236 -0.002636649 -0.004118403 0.000033446 0.001388594 0.000185821 -0.001664463 0.000379895 0.000928221 0.000172588 0.000903012 0.000378012 0.000601637 -0.000371945 -0.000719910 -0.024292705 -0.007798948 -0.051000341 -0.036139788 -0.060718871 0.021953688 0.005218183 0.000427741 0.003399480 -0.003646302 -0.005041403 0.001026179 -0.008616797 0.006940834 -0.002622799 0.001094807 -0.007820620 0.008154713 0.001067798 -0.003132353 -0.002699762 0.000387264 -0.000774419 -0.002027013 -0.000727742 0.000824825 0.000599058 -0.001650071 0.001177660 -0.002150576 0.009881762 0.005662668 0.012895673 -0.004866535 -0.000226248 -0.003899585 0.002311630 0.005389221 -0.001277698 0.001624028 -0.003839866 0.000896765 0.002441022 -0.000023645 0.000236564 0.001191918 0.000141312 0.001986978 0.000581268 -0.003331695 0.000207133 -0.000334924 -0.002407124 -0.000310651 -0.001297027 -0.000261728 0.000150883 -0.000429094 0.000251046 -0.001356533 0.000130560 0.001282244 0.001243280 0.001108134 -0.000118704 -0.000525709 -0.003968868 -0.004883451 0.003071949 0.001983336 -0.002052241 -0.006362158 0.005377837 0.001195458 0.003768142 -0.003859247 0.005709681 0.001129352 0.001583302 -0.000639525 -0.006389735 -0.003451195 -0.005412220 0.002091733 -0.001403766 0.000522923 0.007327786 -0.002119671 -0.000383930 0.001814363 -0.002747802 -0.001275708 -0.003657356 0.002078817 0.001461212 0.001266342 -0.004540565 0.001592941 0.003059328 0.069684871 0.013001724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.919553865904 -791.919563642143 -0.000009776239 -791.919563628654 0.000000013490 -791.919563687683 -0.000000059030 -791.919563692288 -0.000000004604 -791.919563694652 -0.000000002364 -791.919563694838 -0.000000000186 -791.919563694855 -0.000000000017 -791.919563694872 -0.000000000017 -791.919563695 9 7.877058415118e+02 -4.644131638567e+03 1.663424488071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.26451 0.50846 0.24454 0.50641 0.27004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270174 -0.211012 -0.002688 0.359664 -0.462479 -0.456822 -0.230869 -0.804220 -0.387441 -0.391578 -0.355086 -0.353767 0.208527 -0.223113 -0.700722 -0.700507 -0.261876 -0.664099 0.238606 0.224706 0.204371 0.209910 0.285827 0.216244 0.244775 0.226591 0.205023 0.196799 0.217461 0.206174 0.199474 0.201553 0.191092 0.196259 0.207716 0.209770 0.218683 0.210865 0.211722 0.217951 0.228425 0.240850 0.226868 0.246996 0.223550 0.00000 -1.25961124e+00 -1.62831052e+00 4.63855340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2016 -4.1388 1.1790 5.3637 -104.0188 -126.5968 -114.2351 -9.3162 -3.4060 6.0917 10.9314 -11.6465 0.7151 -9.3162 -3.4060 6.0917 -33.4766 -4.3228 -6.1897 -30.4755 30.1377 22.4583 -17.1437 -0.6821 18.1820 3.9763 -4359.1102 -2560.6726 -1347.6953 -54.2369 -145.1497 -84.8287 46.7129 -66.7911 -18.2555 -1157.3381 -931.1390 -687.3940 33.0516 -2.8267 -40.7228 0 -791.9195637 3.379E-9 8.324E-6 8.1272326,-8.6589188,0.5316862,-6.9263767,-2.5322703,4.5289957 C01 [X(C15H27N1O2)] -1.2596112 -1.6283105 0.4638553 @ -0.000015510 0.000009364 0.000006100 0.000009973 0.000008687 0.000009189 -0.000010793 -0.000014807 0.000014257 -0.000003547 0.000009672 0.000013020 -0.000011247 -0.000000140 -0.000005052 0.000015425 0.000008834 0.000006622 -0.000024506 0.000015622 0.000024138 0.000010717 -0.000013000 -0.000011091 -0.000002871 -0.000006793 -0.000005780 -0.000006133 0.000013775 -0.000010758 0.000003842 -0.000004763 0.000006690 -0.000003779 -0.000004730 0.000003189 0.000017962 -0.000023524 -0.000021244 0.000022483 0.000018660 -0.000012886 0.000005568 -0.000006797 -0.000002045 -0.000008042 0.000001527 -0.000006185 -0.000000363 0.000015831 -0.000023342 -0.000006147 -0.000004402 0.000010824 0.000006206 -0.000001792 0.000003226 -0.000001859 0.000001263 0.000001373 -0.000001783 -0.000002663 0.000002124 0.000004701 0.000000425 -0.000002344 0.000011383 0.000008328 0.000009420 -0.000001810 -0.000003002 -0.000008270 0.000001241 0.000001996 0.000002043 0.000002193 -0.000004576 -0.000004071 -0.000006731 0.000001373 -0.000001283 -0.000001564 -0.000003287 -0.000000941 -0.000004101 -0.000003977 -0.000001906 0.000004865 0.000006841 0.000000955 -0.000001043 -0.000004725 -0.000000933 0.000001239 -0.000005025 -0.000000347 -0.000000436 0.000003902 -0.000005743 -0.000002902 0.000001815 -0.000003226 -0.000004412 -0.000007786 -0.000001073 0.000001199 -0.000003983 -0.000003266 0.000003103 -0.000007429 0.000002380 -0.000002069 0.000007938 0.000000168 -0.000001976 0.000003757 -0.000006561 -0.000003937 -0.000000543 -0.000004104 0.000006179 -0.000004006 0.000004992 0.000002660 -0.000003003 0.000008289 0.000000177 0.000003105 0.000001701 0.000000576 0.000000235 0.000002627 -0.000004131 -0.000008194 0.000009121 226.16599999999988 AuxInfo=1/0/N:15,16,18,8,11,12,17,9,10,5,6,14,7,13,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9;s10;s1s2s7;s3s7;s11;s12;s1;s17;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256493 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:15,16,18,8,11,12,17,9,10,5,6,14,7,13,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9;s10;s1s2s7;s3s7;s11;s12;s1;s17;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13062.inp" -scrdir="/scratch/" chk=000256493-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 000256493 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000451 0.000105 0.082482 0.025817 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.803908e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.0817278537 234 540 234 70 70 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:15,16,18,8,11,12,17,9,10,5,6,14,7,13,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9;s10;s1s2s7;s3s7;s11;s12;s1;s17;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333843 0.000000 4.477273 3.852235 0.000000 3.503233 3.255382 3.584112 0.000000 4.361560 3.181546 3.762243 1.563135 0.000000 3.434117 3.681207 5.022481 1.562448 2.565316 0.000000 2.398642 2.496938 2.667411 1.598186 2.578912 2.571125 0.000000 4.661581 4.679446 3.747186 1.552980 2.560152 2.565518 2.531349 0.000000 5.732463 4.584253 5.064810 2.637802 1.546627 3.180263 4.007587 3.107864 0.000000 3.455275 4.573125 5.671173 2.655955 3.999053 1.546637 3.140263 3.137880 4.626974 0.000000 6.748841 5.151722 5.729832 3.994181 2.561724 4.579264 5.131987 4.524524 1.547808 6.084813 0.000000 4.294979 5.494757 7.155986 4.004995 5.120023 2.562421 4.548732 4.554493 5.512513 1.547062 6.885912 0.000000 1.394742 1.248974 3.507686 2.622790 3.153616 3.015414 1.541292 3.932603 4.616893 3.612306 5.514896 4.681934 0.000000 3.445491 3.025966 1.192881 2.547252 3.000962 3.891692 1.474720 2.985851 4.423840 4.524281 5.300529 5.986352 2.463127 0.000000 8.129739 6.635021 7.132316 5.211234 3.945824 5.591381 6.512473 5.503536 2.574763 7.019998 1.543455 7.648131 6.959343 6.727268 0.000000 5.041032 6.660155 8.068559 5.231034 6.504993 3.948173 5.545610 5.543360 6.948338 2.577190 8.369795 1.543626 5.717277 6.931969 9.110554 0.000000 1.500763 2.777577 5.659005 4.799200 5.416873 4.521229 3.803349 6.081791 6.730945 4.550342 7.576514 5.004067 2.462963 4.728148 8.948049 5.667718 0.000000 2.496028 3.354148 6.712886 5.083518 5.590149 4.386299 4.530990 6.461736 6.661423 4.453720 7.471521 4.469708 3.234987 5.679712 8.699865 5.223853 1.530451 0.000000 4.021229 2.463444 4.151779 2.190738 1.106883 2.778699 2.806308 3.513746 2.174131 4.245037 2.770480 5.187089 2.789754 3.350762 4.216076 6.624847 4.823041 4.883258 0.000000 4.746416 3.373002 3.007803 2.181877 1.109155 3.512898 2.729262 2.810041 2.165263 4.818053 2.762057 6.069775 3.429595 2.557034 4.201236 7.380175 5.835215 6.238105 1.769608 0.000000 3.050646 3.085246 5.319142 2.189921 2.752424 1.110605 2.823073 3.518826 3.472991 2.177187 4.634006 2.765900 2.662731 4.173457 5.718427 4.216638 3.844340 3.494701 2.502708 3.735786 0.000000 4.518906 4.528743 5.750749 2.167628 2.753402 1.107771 3.522301 2.804297 2.776110 2.163115 4.190643 2.766775 4.028456 4.698507 4.945898 4.203261 5.521898 5.202624 3.080516 3.785694 1.768988 0.000000 2.343089 3.319870 3.169332 2.202170 3.520148 2.805665 1.105438 2.693539 4.816083 2.785876 6.072816 4.228796 2.140251 2.090296 7.375565 4.959919 3.842932 4.646913 3.820003 3.722500 3.219403 3.806413 0.000000 4.575870 5.103251 4.001202 2.216436 3.529992 2.898656 2.704161 1.105058 4.174472 2.895860 5.618330 4.351440 4.142187 3.230301 6.579425 5.066390 6.048477 6.521119 4.370445 3.766228 3.900215 3.295669 2.397824 0.000000 5.199155 4.928382 3.155517 2.205186 2.732574 3.529290 2.850685 1.105024 3.293574 4.195949 4.475803 5.642643 4.308042 2.724893 5.483972 6.615138 6.624838 7.157684 3.759584 2.534798 4.364076 3.765301 3.152557 1.785782 0.000000 5.484588 5.439909 4.759792 2.197233 2.894591 2.752097 3.507786 1.104125 2.866742 3.350308 4.324343 4.537463 4.779404 4.039946 5.027848 5.557792 6.842319 7.021509 3.884443 3.314122 3.771376 2.541532 3.675048 1.782511 1.786939 0.000000 6.301201 5.372164 5.130471 2.895190 2.194429 3.580024 4.323053 2.765679 1.108257 4.832732 2.172064 5.807006 5.229592 4.598362 2.787722 7.131708 7.443832 7.469092 3.098666 2.529374 4.148603 3.096439 4.993638 3.828845 2.811948 2.292264 0.000000 5.784851 4.863883 5.889592 2.907845 2.198108 2.861783 4.383381 3.482897 1.108630 4.261682 2.172135 4.872397 4.845265 5.096577 2.791366 6.343814 6.689469 6.386593 2.548518 3.095845 3.084354 2.166687 5.077406 4.429979 3.958892 3.057230 1.778273 0.000000 2.643011 4.224324 5.322712 2.929442 4.348723 2.195656 2.803752 3.511880 5.267562 1.107444 6.670946 2.167874 3.115954 4.178053 7.756619 2.795360 3.783175 3.950122 4.492362 5.023139 2.552763 3.091732 2.201670 3.100435 4.444138 4.010396 5.523470 5.049889 0.000000 4.272826 5.373447 5.769008 2.915461 4.340937 2.190503 3.522780 2.804043 4.818953 1.108183 6.351136 2.173842 4.352435 4.717956 7.181726 2.792727 5.493219 5.524640 4.828474 5.055933 3.099172 2.518937 3.024337 2.319640 3.865490 2.882268 4.767952 4.525557 1.781614 0.000000 6.512309 4.727351 5.984846 4.263827 2.784388 4.682873 5.232921 5.112377 2.180594 6.227110 1.108888 6.912908 5.296859 5.494126 2.182943 8.438811 7.142233 6.936366 2.532229 3.086627 4.470196 4.396081 6.231948 6.165514 5.159205 5.030576 3.087856 2.525339 6.742126 6.672978 0.000000 6.969107 5.242417 5.236315 4.251405 2.777162 5.149184 5.177825 4.651744 2.178772 6.627152 1.108812 7.596670 5.644654 5.031387 2.182209 9.042225 7.846765 7.937814 3.079452 2.514322 5.256155 4.918156 6.159581 5.746903 4.340940 4.605296 2.525436 3.086734 7.099360 6.836764 1.773532 0.000000 3.961961 5.083468 7.329787 4.268375 5.197538 2.786869 4.663718 5.134125 5.678494 2.178351 6.913759 1.109988 4.429684 6.137628 7.740388 2.182377 4.373180 3.583953 5.025671 6.177008 2.527462 3.099716 4.481932 5.055155 6.176620 5.210238 6.166102 5.008235 2.513699 3.088275 6.762130 7.654644 0.000000 5.191792 6.066204 7.665650 4.259510 5.187076 2.777828 5.131116 4.685661 5.258959 2.181468 6.597423 1.109408 5.369515 6.521771 7.154936 2.181634 5.909739 5.257845 5.320428 6.202303 3.066707 2.519972 4.944913 4.628945 5.781802 4.407501 5.497555 4.469117 3.085726 2.533417 6.681884 7.406016 1.774453 0.000000 8.198504 6.858482 7.767349 5.389741 4.278238 5.454591 6.783791 5.760505 2.843583 6.822280 2.198829 7.236367 7.143874 7.217979 1.106606 8.693742 8.945911 8.519461 4.451935 4.778221 5.526522 4.671157 7.583487 6.781080 5.941395 5.176859 3.154034 2.606867 7.646895 7.026278 2.549881 3.109160 7.297052 6.631892 0.000000 8.565983 7.223640 7.199986 5.377284 4.271250 5.860139 6.738539 5.350240 2.840040 7.189271 2.197830 7.894280 7.404924 6.867360 1.106502 9.282221 9.519557 9.356501 4.784737 4.425403 6.181715 5.166531 7.521046 6.397349 5.238721 4.758977 2.599228 3.155410 7.963238 7.180483 3.108997 2.548513 8.134470 7.363697 1.786246 0.000000 8.894528 7.206555 7.742023 6.138175 4.759307 6.568891 7.332497 6.491313 3.538272 8.035220 2.202562 8.650247 7.675156 7.437655 1.105408 10.135288 9.624576 9.372519 4.895019 4.880640 6.598083 5.974120 8.257262 7.582880 6.382688 6.078609 3.803466 3.807524 8.729663 8.243525 2.530613 2.528870 8.670078 8.170309 1.786929 1.786845 0.000000 4.560150 6.462616 7.859212 5.409084 6.759518 4.279739 5.397558 5.792033 7.421281 2.841562 8.836304 2.198877 5.454646 6.744213 9.718004 1.106474 5.106828 4.835387 6.821370 7.549228 4.459145 4.779112 4.690798 5.212440 6.803489 6.004895 7.645280 6.927813 2.607099 3.149744 8.858090 9.425540 2.551944 3.108910 9.381919 9.920652 10.723139 0.000000 5.671190 7.267882 8.181525 5.406009 6.753864 4.275918 5.813764 5.401745 7.104676 2.848178 8.590064 2.198033 6.249972 7.103575 9.255263 1.106361 6.480848 6.185968 7.044078 7.573425 4.787841 4.423577 5.144211 4.805097 6.450977 5.323661 7.115877 6.546237 3.170990 2.611369 8.796382 9.225014 3.108896 2.546154 8.869844 9.295579 10.320184 1.785153 0.000000 5.845831 7.414524 9.099651 6.154113 7.322568 4.761169 6.526978 6.531755 7.659531 3.540290 9.020210 2.203463 6.564087 7.945574 9.666580 1.105491 6.268510 5.606357 7.361874 8.258300 4.890049 4.886293 6.000509 6.116950 7.620146 6.459410 7.891814 6.943146 3.807321 3.811225 9.027660 9.772247 2.527856 2.530239 9.143322 9.881960 10.670123 1.787436 1.786307 0.000000 2.055580 3.763499 6.163853 5.539583 6.327746 5.241355 4.424616 6.675053 7.664311 4.979472 8.586560 5.367642 3.279145 5.287455 9.958064 5.744060 1.101290 2.198316 5.826355 6.707761 4.686360 6.272404 4.217092 6.473798 7.225439 7.472667 8.303844 7.619651 4.063311 5.840953 8.201023 8.833988 4.798303 6.371392 9.953369 10.482350 10.665868 5.001637 6.536692 6.323537 0.000000 2.122866 2.456613 5.483785 5.139010 5.495465 5.103879 4.054901 6.477920 6.863886 5.380817 7.519832 5.943300 2.579120 4.704694 8.949716 6.714416 1.103946 2.190977 4.794074 5.764653 4.377010 6.081973 4.306915 6.562860 6.874438 7.288089 7.635294 6.942625 4.665925 6.304256 7.004426 7.684862 5.300648 6.781599 9.036812 9.575484 9.524947 6.190342 7.506755 7.325354 1.809977 0.000000 2.728939 4.029732 7.070246 5.046349 5.770551 4.091644 4.657823 6.295334 6.732090 3.847172 7.703808 3.606920 3.631814 5.960673 8.841531 4.212332 2.184640 1.104030 5.209659 6.525175 3.323371 4.855684 4.583670 6.241373 7.115103 6.765097 7.452582 6.336211 3.385519 4.905748 7.269386 8.254482 2.699493 4.448772 8.574108 9.427390 9.602525 3.828980 5.218532 4.533412 2.554442 3.108618 0.000000 2.810500 2.893431 6.524448 4.676485 4.918779 3.996784 4.363245 6.154823 5.884748 4.422507 6.568475 4.483397 3.063543 5.495121 7.764440 5.510013 2.182861 1.102849 4.097968 5.616947 2.963597 4.692740 4.714359 6.396268 6.823011 6.635087 6.778321 5.588595 4.144779 5.514353 5.958581 7.079945 3.581079 5.089975 7.569487 8.484678 8.389083 5.324475 6.442035 5.893929 3.111810 2.513547 1.798137 0.000000 3.447877 4.167123 7.629892 6.171276 6.593200 5.462274 5.579523 7.564296 7.636752 5.497670 8.344598 5.357706 4.211004 6.651924 9.550935 5.984017 2.166585 1.105680 5.809359 7.216269 4.532611 6.229823 5.692049 7.619801 8.243910 8.118751 8.490204 7.337192 4.982468 6.569308 7.718650 8.815274 4.394730 6.123198 9.339160 10.268406 10.161308 5.544203 7.000893 6.224217 2.534926 2.555414 1.789134 1.787335 0.000000 C15H27NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:15,16,18,8,11,12,17,9,10,5,6,14,7,13,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9;s10;s1s2s7;s3s7;s11;s12;s1;s17;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3987288 0.2551617 0.2117597 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= 13203 NPrTT= 65439 LenC2= 11953 LenP2D= 37587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.61D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -791.429420749351 -791.589654183131 -0.160233433780 -791.640792088636 -0.051137905505 -791.002757766634 0.638034322002 -791.872048061907 -0.869290295273 -791.916902056270 -0.044853994363 -791.919138146648 -0.002236090378 -791.919382314256 -0.000244167608 -791.919450119561 -0.000067805305 -791.919456126133 -0.000006006572 -791.919574511119 -0.000118384985 -791.919575035548 -0.000000524430 -791.919574696894 0.000000338654 -791.919575146815 -0.000000449921 -791.919575157483 -0.000000010668 -791.919575157880 -0.000000000397 -791.919575158021 -0.000000000141 -791.919575158077 -0.000000000056 -791.919575158079 -0.000000000002 -791.919575158 19 7.877057801329e+02 -4.644131573344e+03 1.663424490199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 402653184 MDV= 24465813 LenX= 24465813 LenY= 24410616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503085. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.78D+02 3.97D+00. AX will form 135 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.02D+02 1.90D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.76D-01 3.91D-02. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.18D-04 7.84D-04. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 8.53D-09 2.00D-05. 3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 4.72D-13 4.51D-08. 1 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.51D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 601 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.627 -7.724 168.421 7.581 -4.632 156.183 286.133 -25.959 275.714 8.631 -6.632 267.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3853.900S 2018-02-24T03:29:13.000+01:00 -18.82175 -18.77687 -14.01547 -10.04781 -9.96874 -9.96216 -9.95082 -9.93869 -9.90604 -9.90023 -9.89706 -9.89438 -9.89070 -9.88871 -9.88828 -9.88753 -9.88620 -9.87896 -1.02310 -0.94679 -0.83912 -0.77799 -0.72663 -0.71827 -0.70698 -0.68264 -0.65156 -0.63763 -0.60482 -0.59212 -0.56395 -0.52502 -0.52356 -0.51922 -0.49952 -0.48100 -0.45574 -0.44179 -0.42524 -0.41683 -0.41234 -0.40639 -0.40577 -0.38716 -0.38352 -0.36989 -0.36807 -0.36155 -0.35877 -0.35515 -0.34641 -0.34442 -0.33833 -0.32700 -0.32343 -0.31553 -0.31161 -0.30375 -0.30202 -0.30015 -0.29545 -0.29104 -0.29005 -0.28555 -0.28186 -0.27704 -0.27063 -0.26911 -0.26460 -0.24003 -0.06875 -0.01337 -0.00988 0.03656 0.05588 0.06731 0.08019 0.08575 0.09110 0.09793 0.10075 0.10211 0.10525 0.11056 0.12040 0.12396 0.12697 0.13083 0.13849 0.14183 0.14478 0.14997 0.15458 0.15899 0.16410 0.16840 0.17449 0.17672 0.17795 0.18078 0.18380 0.18562 0.18979 0.19595 0.19921 0.20138 0.20828 0.21213 0.21970 0.22187 0.22811 0.23493 0.23773 0.24416 0.24774 0.25656 0.25968 0.26563 0.27343 0.27625 0.27741 0.28192 0.29129 0.29359 0.30354 0.30426 0.31179 0.31949 0.33010 0.33773 0.34078 0.34561 0.35691 0.37306 0.37920 0.38131 0.39190 0.39600 0.40714 0.40851 0.41774 0.42593 0.44176 0.44872 0.45724 0.46778 0.48146 0.48526 0.49180 0.50543 0.50757 0.51751 0.52274 0.54249 0.54759 0.55530 0.56748 0.59215 0.60991 0.63218 0.67917 0.69901 0.69982 0.74302 0.75282 0.76335 0.78891 0.80043 0.82766 0.84069 0.86788 0.87026 0.87813 0.88094 0.90009 0.92137 0.94289 0.94561 0.96552 0.99651 1.00082 1.00636 1.02268 1.03130 1.04092 1.04972 1.06630 1.06888 1.07475 1.08401 1.08479 1.08795 1.08949 1.10130 1.11375 1.12514 1.13805 1.16508 1.18278 1.19649 1.20622 1.21713 1.22566 1.23280 1.24293 1.27683 1.31333 1.33404 1.34221 1.35058 1.38664 1.45081 1.50121 1.51163 1.71793 1.76051 22.39234 22.47835 22.49939 22.54112 22.56360 22.59235 22.60311 22.62344 22.63066 22.65908 22.66990 22.67693 22.68144 22.70286 22.70848 31.49590 41.50289 41.55129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270133 -0.211003 -0.002631 0.360091 -0.462504 -0.457203 -0.230546 -0.804325 -0.387268 -0.391988 -0.354890 -0.353794 0.208384 -0.223294 -0.700903 -0.700519 -0.261928 -0.664025 0.238527 0.224736 0.204458 0.209957 0.285747 0.216237 0.244799 0.226599 0.204937 0.196693 0.217585 0.206323 0.199407 0.201491 0.191138 0.196316 0.207743 0.209792 0.218712 0.210902 0.211746 0.217949 0.228426 0.240874 0.226853 0.247001 0.223530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.270133 -0.211003 -0.002631 0.360091 0.000759 -0.042788 0.055201 -0.116690 0.014362 0.031920 0.046008 0.033661 0.208384 -0.223294 -0.064655 -0.059922 0.207372 0.033359 0.00000 -1.22007807e+00 1.56543878e+00 -7.17768995e-01 1.92627421e+02 -7.72371274e+00 1.68421057e+02 7.58091363e+00 -4.63164177e+00 1.56182649e+02 -12.9021 -0.0011 -0.0006 -0.0002 3.5289 8.9808 17.8923 39.2522 46.0285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1334 38.2292 45.9062 52.8502 58.5989 60.7283 71.6609 82.3019 96.1548 114.1069 126.9246 134.0865 153.0677 163.4383 178.1159 210.0554 229.8547 231.9468 234.5087 241.1838 253.9040 277.0181 300.7468 306.9049 319.5529 363.6639 377.3347 405.4093 429.9094 448.7892 471.0732 528.0563 587.4126 680.8715 698.7914 728.1126 732.7480 766.5301 780.5613 782.4434 802.8384 819.1219 866.3184 894.5880 896.5813 906.9210 916.9193 946.1325 952.1951 987.2549 1015.5446 1022.3277 1031.4157 1033.1360 1067.3799 1072.5165 1087.0422 1091.3829 1095.3826 1100.4125 1108.8399 1146.0113 1156.7539 1173.6848 1191.9263 1224.0291 1242.0178 1252.5916 1270.5155 1278.2575 1280.5791 1285.9714 1293.6061 1301.2539 1310.8273 1321.8182 1337.2874 1341.1095 1355.5708 1361.2235 1363.6314 1389.8941 1390.7701 1391.0486 1393.3976 1457.3414 1460.4334 1461.8044 1463.5547 1467.6595 1469.2774 1477.2290 1477.9974 1478.4803 1479.0765 1482.0104 1483.5886 1486.1362 1488.0437 1489.8615 1643.2490 2193.8661 2958.9118 2960.8961 2965.9115 2971.1000 2972.0750 2972.4745 2978.5867 2979.4340 2983.3990 2993.0671 3001.5386 3005.4422 3015.8919 3026.3355 3030.9991 3034.2359 3046.1679 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