Gaussian 09 GINC-KIMIK2133 CBGUSER 000048668 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17939999999987 1 1 AuxInfo=1/0/N:11,12,13,19,20,7,8,9,17,15,16,6,10,14,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7,8)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.2,18.4,19.1/rA:46OO1N4N2NCCCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4s6;s7;s8;s9;s1s10;s14;s4;s15s16;s1s2s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23940.inp" -scrdir="/scratch/" chk=000048668.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048668 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 19 19 19 20 20 20 14 18 18 6 7 8 9 10 16 18 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 34 35 36 37 15 17 38 17 39 40 41 42 43 44 45 46 1.3575 1.4153 1.2306 1.5219 1.5219 1.5219 1.5218 1.349 1.352 1.3993 1.4592 1.4559 1.5004 1.091 1.0944 1.5131 1.0927 1.0938 1.5131 1.0905 1.0937 1.5131 1.0931 1.0936 1.3822 1.0982 1.092 1.0914 1.0981 1.092 1.0917 1.0927 1.0903 1.0979 1.3905 1.3905 1.0864 1.3857 1.0849 1.0839 1.0939 1.094 1.0913 1.0939 1.0928 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|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 A83 14 6 6 6 7 7 8 10 18 18 19 3 3 3 10 10 21 3 3 3 11 11 23 3 3 3 12 12 25 3 3 3 13 13 27 4 4 6 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 1 1 10 14 14 17 4 4 17 15 15 16 1 1 2 5 5 5 41 41 42 5 5 5 44 44 45 1 3 3 3 3 3 3 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 7 8 9 8 9 9 16 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 6 14 14 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 10 15 15 17 38 38 17 39 39 16 40 40 2 5 5 41 42 43 42 43 43 44 45 46 45 46 46 115.7008 109.4726 109.466 109.4778 109.4756 109.4605 109.4748 116.1077 123.7991 120.1729 116.0278 113.0624 108.6023 110.0017 108.0754 111.7009 105.0163 109.2279 110.7303 108.712 113.5744 106.6274 107.7783 109.2313 110.8857 108.5657 112.3727 106.5958 109.0327 109.2272 109.0584 110.0872 106.8444 113.1701 108.3325 115.6736 124.5492 119.7772 107.4204 114.5847 114.7686 104.4488 104.7675 109.8046 107.6045 114.4175 114.4531 104.7188 104.9345 109.7671 113.8063 115.5943 107.5252 109.3683 104.6676 104.882 122.1406 120.1946 117.6649 119.7298 120.5104 119.7598 124.0336 115.165 120.8014 117.9148 121.0079 121.0773 121.8103 113.9605 124.2292 108.5259 108.7632 112.2418 109.5445 109.0007 108.7363 108.7599 111.7039 108.7848 108.9896 109.6044 108.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 16 16 10 10 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 3 3 21 21 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 6 6 1 1 10 10 14 14 38 38 4 4 39 39 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 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 14 14 18 18 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 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 10 15 2 5 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 6 14 17 39 1 2 1 2 41 42 43 41 42 43 44 45 46 44 45 46 4 14 4 14 4 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 15 1 15 17 38 17 38 16 40 16 40 15 40 15 40 90.0166 -89.9939 -0.0099 179.9959 179.9863 -60.0724 54.3488 -60.0106 59.9307 174.3518 59.9946 179.9359 -65.6429 60.0018 -174.2027 -55.981 -59.9953 65.8001 -175.9781 -179.9959 -54.2005 64.0213 -179.9974 -55.6235 64.1362 -59.9962 64.3777 -175.8626 59.9956 -175.6306 -55.8708 60.0037 176.4384 -64.833 -59.9954 56.4393 175.1679 -179.9965 -63.5618 55.1668 179.9997 -0.0164 0.0128 -179.9607 -0.1791 179.8269 179.9936 -0.0005 116.5343 -124.3574 -3.9972 -63.6318 55.4765 175.8367 -121.1723 -0.8367 119.4996 58.9874 179.323 -60.3407 -90.0039 90.0114 149.7534 -30.2313 34.7154 -145.2693 178.4599 -66.0005 62.4204 54.3204 169.8599 -61.7191 -64.2336 51.3059 179.7269 179.4617 -64.6387 63.2741 55.9641 171.8637 -60.2235 -63.4196 52.48 -179.6071 66.5993 -61.2251 -177.9619 -51.2352 -179.0596 64.2036 -170.3815 61.7941 -54.9427 -179.9964 0.0138 -0.0131 179.9971 -179.9968 -0.0421 -0.0068 179.9479 0.0036 179.9764 -179.9514 0.0214 -0.0068 -179.9797 179.9652 -0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13641 LenP2D= 43417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.20D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00289 0.00315 0.00528 0.00583 0.00605 0.00703 0.00786 0.00911 0.00945 0.01060 0.01187 0.01681 0.01699 0.02085 0.02199 0.02215 0.02239 0.02263 0.02299 0.02343 0.03404 0.03508 0.03744 0.04109 0.04582 0.04687 0.04763 0.04803 0.04962 0.05153 0.05218 0.05245 0.05315 0.05469 0.05967 0.06000 0.06072 0.06130 0.06753 0.07490 0.07551 0.07576 0.07608 0.08784 0.08892 0.09196 0.09888 0.12331 0.12548 0.12625 0.13205 0.15215 0.15664 0.15789 0.15917 0.15946 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16013 0.16039 0.16065 0.16128 0.16328 0.16910 0.17188 0.22046 0.22163 0.23043 0.23250 0.24194 0.24335 0.24601 0.24981 0.25018 0.25331 0.25932 0.26328 0.27410 0.30064 0.30244 0.31040 0.31082 0.31291 0.32077 0.33401 0.33888 0.33907 0.33987 0.34129 0.34294 0.34296 0.34319 0.34367 0.34383 0.34400 0.34425 0.34435 0.34488 0.34505 0.34540 0.34576 0.34609 0.34652 0.34659 0.34711 0.34785 0.34944 0.35249 0.35415 0.35502 0.35801 0.36864 0.37154 0.37756 0.39728 0.42216 0.45401 0.45625 0.46480 0.47661 0.50863 0.54008 0.55196 0.57997 0.90082 RFO step: Lambda=-9.38665562D-07. 1 2 3 0.00267638 0.00000354 0.00000000 0.00000169 0.00000013 0.00000013 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 R45 R46 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 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 2.68414 2.76172 2.37556 2.93996 2.92962 2.93045 2.94303 2.59192 2.57089 2.57644 2.78993 2.79630 2.86090 2.07016 2.07969 2.89905 2.08412 2.08243 2.89805 2.08350 2.08412 2.89474 2.08372 2.08122 2.68489 2.08723 2.08381 2.08281 2.08722 2.08298 2.08364 2.08330 2.08155 2.08768 2.66965 2.66257 2.06724 2.67429 2.06827 2.06664 2.08960 2.08901 2.07264 2.08836 2.07744 2.08804 2.06212 1.88190 1.89110 1.94493 1.94781 1.90291 1.89576 2.08098 2.18361 2.06691 2.03211 2.00891 1.86949 1.85742 1.93148 1.90321 1.88873 2.02263 1.85101 1.84597 1.93418 1.91983 1.88331 2.01837 1.85461 1.84031 1.94229 1.92622 1.87377 2.02128 1.84064 1.84473 1.93401 1.90844 1.91029 2.02341 2.11238 2.14597 1.87475 1.97513 1.97515 1.86189 1.86802 1.90215 1.87677 1.97539 1.97698 1.86241 1.86622 1.89923 1.98621 1.95288 1.86979 1.92293 1.86389 1.86071 2.15195 2.04263 2.08636 2.07611 2.08265 2.12442 2.14191 2.02737 2.11386 2.06854 2.11303 2.10161 2.11613 1.93268 2.23357 1.92060 1.91417 1.92682 1.89002 1.90538 1.90637 1.92121 1.91065 1.91906 1.91183 1.89808 1.90285 1.30079 -1.91330 -0.39958 2.78181 -3.04491 -0.88931 1.12791 -0.93416 1.22143 -3.04453 1.15058 -2.97701 -0.95978 1.17614 -2.95295 -0.95565 -0.89877 1.25533 -3.03056 -2.99293 -0.83883 1.15847 -3.01550 -0.85094 1.13466 -0.94607 1.21849 -3.07910 1.15230 -2.96633 -0.98073 1.01593 -3.12217 -1.09954 -1.05927 1.08582 3.10845 3.09791 -1.04019 0.98244 -3.08488 0.00104 0.00975 -3.14120 -0.08217 3.10257 3.09667 -0.00177 2.08011 -2.12568 -0.02424 -1.09806 0.97933 3.08077 -2.13277 -0.03035 2.05968 1.04285 -3.13792 -1.04789 -1.31893 1.87951 2.84189 -0.24285 0.76626 -2.31848 -3.13423 -1.08386 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0.00016 0.00007 0.00014 -0.00004 -0.00013 -0.00008 0.00005 0.00008 0.00000 -0.00012 -0.00003 0.00001 0.00014 -0.00006 -0.00010 0.00003 0.00012 0.00006 0.00005 -0.00011 -0.00013 -0.00002 0.00001 0.00020 0.00005 -0.00002 -0.00012 -0.00015 -0.00017 0.00011 0.00008 -0.00003 0.00013 -0.00011 0.00007 -0.00006 -0.00001 -0.00006 0.00000 0.00005 0.00002 0.00015 -0.00002 -0.00001 0.00007 0.00001 0.00004 -0.00025 0.00013 -0.00010 -0.00001 0.00006 -0.00002 0.00004 0.00002 -0.00059 -0.00027 0.00091 -0.00312 0.00269 0.00232 0.00230 0.00243 0.00206 0.00204 0.00263 0.00226 0.00224 0.00129 0.00114 0.00137 0.00127 0.00112 0.00135 0.00132 0.00117 0.00140 0.00091 0.00078 0.00108 0.00071 0.00057 0.00088 0.00071 0.00058 0.00088 -0.00070 -0.00071 -0.00061 -0.00061 -0.00062 -0.00052 -0.00039 -0.00041 -0.00030 0.00043 -0.00044 0.00022 0.00020 0.00149 -0.00288 0.00207 -0.00229 0.00130 0.00139 0.00161 0.00073 0.00082 0.00104 0.00009 0.00000 0.00006 0.00062 0.00053 0.00059 -0.00178 -0.00090 -0.00164 -0.00075 -0.00144 -0.00056 -0.00034 -0.00043 -0.00027 -0.00015 -0.00024 -0.00008 -0.00033 -0.00042 -0.00026 -0.00026 -0.00029 -0.00021 -0.00018 -0.00021 -0.00013 -0.00025 -0.00027 -0.00020 0.00065 0.00050 0.00054 0.00052 0.00037 0.00041 0.00059 0.00043 0.00048 0.00074 0.00041 -0.00018 -0.00052 -0.00046 -0.00037 -0.00015 -0.00007 -0.00006 0.00012 -0.00014 0.00004 0.00003 -0.00015 0.00005 -0.00013 2.68423 2.76178 2.37553 2.94010 2.92957 2.93032 2.94294 2.59194 2.57093 2.57649 2.78997 2.79629 2.86099 2.07022 2.07967 2.89897 2.08405 2.08244 2.89800 2.08345 2.08412 2.89468 2.08372 2.08116 2.68476 2.08728 2.08377 2.08284 2.08726 2.08296 2.08365 2.08326 2.08156 2.08773 2.66962 2.66261 2.06726 2.67428 2.06828 2.06662 2.08959 2.08900 2.07265 2.08834 2.07741 2.08802 2.06201 1.88175 1.89131 1.94498 1.94757 1.90302 1.89578 2.08091 2.18357 2.06698 2.03205 2.00911 1.86951 1.85748 1.93109 1.90338 1.88867 2.02242 1.85097 1.84611 1.93419 1.91980 1.88347 2.01817 1.85469 1.84052 1.94224 1.92606 1.87393 2.02135 1.84078 1.84469 1.93388 1.90836 1.91034 2.02349 2.11238 2.14585 1.87472 1.97514 1.97529 1.86183 1.86792 1.90218 1.87689 1.97545 1.97704 1.86230 1.86609 1.89922 1.98621 1.95309 1.86984 1.92292 1.86377 1.86055 2.15178 2.04274 2.08644 2.07609 2.08278 2.12432 2.14198 2.02732 2.11385 2.06848 2.11303 2.10166 2.11615 1.93284 2.23355 1.92059 1.91424 1.92684 1.89006 1.90513 1.90650 1.92111 1.91064 1.91912 1.91181 1.89812 1.90287 1.30020 -1.91357 -0.39867 2.77869 -3.04222 -0.88699 1.13021 -0.93173 1.22350 -3.04248 1.15321 -2.97475 -0.95754 1.17743 -2.95180 -0.95428 -0.89749 1.25646 -3.02920 -2.99160 -0.83766 1.15987 -3.01459 -0.85016 1.13574 -0.94536 1.21906 -3.07822 1.15301 -2.96575 -0.97985 1.01523 -3.12288 -1.10015 -1.05987 1.08520 3.10793 3.09751 -1.04060 0.98214 -3.08445 0.00060 0.00997 -3.14101 -0.08068 3.09970 3.09874 -0.00407 2.08141 -2.12429 -0.02263 -1.09733 0.98015 3.08181 -2.13268 -0.03035 2.05974 1.04347 -3.13738 -1.04730 -1.32072 1.87861 2.84025 -0.24360 0.76482 -2.31904 -3.13457 -1.08430 1.09075 1.03883 3.08911 -1.01903 -1.04244 1.00784 -3.10030 3.11640 -1.11435 1.05835 0.99838 3.05082 -1.05966 -1.08016 0.97227 -3.13821 1.04161 -1.15238 3.09749 -1.05364 3.03557 1.00225 3.12247 0.92848 -1.10483 3.05754 -0.01016 -0.14465 3.07083 -3.06302 0.07800 0.00922 -3.13294 0.00069 -3.13585 -3.14032 0.00632 -0.01063 3.12595 3.14080 -0.00580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000039 0.009852 0.002677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657124e-06 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 R45 R46 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 19 19 19 20 20 20 14 18 18 6 7 8 9 10 16 18 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 34 35 36 37 15 17 38 17 39 40 41 42 43 44 45 46 1.4204 1.4614 1.2571 1.5558 1.5503 1.5507 1.5574 1.3716 1.3605 1.3634 1.4764 1.4797 1.5139 1.0955 1.1005 1.5341 1.1029 1.102 1.5336 1.1025 1.1029 1.5318 1.1027 1.1013 1.4208 1.1045 1.1027 1.1022 1.1045 1.1023 1.1026 1.1024 1.1015 1.1048 1.4127 1.409 1.0939 1.4152 1.0945 1.0936 1.1058 1.1055 1.0968 1.1051 1.0993 1.1049 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 6 6 6 7 7 8 10 18 18 19 3 3 3 10 10 21 3 3 3 11 11 23 3 3 3 12 12 25 3 3 3 13 13 27 4 4 6 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 1 1 10 14 14 17 4 4 17 15 15 16 1 1 2 5 5 5 41 41 42 5 5 5 44 44 45 1 3 3 3 3 3 3 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 7 8 9 8 9 9 16 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 6 14 14 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 10 15 15 17 38 38 17 39 39 16 40 40 2 5 5 41 42 43 42 43 43 44 45 46 45 46 46 118.1506 107.8252 108.3518 111.4361 111.6012 109.0288 108.619 119.2312 125.1114 118.4252 116.4315 115.1021 107.114 106.4222 110.6659 109.046 108.216 115.8883 106.0548 105.7664 110.8201 109.9984 107.9056 115.6441 106.2615 105.4419 111.2851 110.3643 107.3591 115.8111 105.461 105.6955 110.8104 109.3454 109.4515 115.9328 121.0307 122.9549 107.4154 113.1666 113.168 106.6785 107.0296 108.9852 107.5311 113.1816 113.2728 106.7083 106.9267 108.8179 113.8014 111.8919 107.1308 110.1759 106.793 106.6107 123.2978 117.0338 119.5395 118.9525 119.327 121.7204 122.7225 116.16 121.1153 118.5185 121.0677 120.4132 121.2452 110.7346 127.9742 110.0426 109.674 110.3988 108.2901 109.1705 109.227 110.0771 109.4723 109.9541 109.5399 108.752 109.025 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 14 14 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 16 16 10 10 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 3 3 21 21 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 6 6 1 1 10 10 14 14 38 38 4 4 39 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 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 14 14 18 18 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 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 10 15 2 5 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 6 14 17 39 1 2 1 2 41 42 43 41 42 43 44 45 46 44 45 46 4 14 4 14 4 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 15 1 15 17 38 17 38 16 40 16 40 15 40 15 74.5298 -109.6241 -22.8941 159.3857 -174.4605 -50.954 64.6245 -53.5235 69.983 -174.4386 65.9236 -170.5699 -54.9915 67.3878 -169.1914 -54.7548 -51.4955 71.9253 -173.6381 -171.4822 -48.0613 66.3752 -172.7754 -48.7552 65.0111 -54.2059 69.8143 -176.4194 66.0217 -169.9582 -56.1918 58.2085 -178.8869 -62.9987 -60.6916 62.2129 178.1011 177.4969 -59.5985 56.2897 -176.7509 0.0594 0.5585 -179.9778 -4.7083 177.7644 177.4259 -0.1015 119.1818 -121.7923 -1.3888 -62.9142 56.1117 176.5153 -122.1987 -1.7388 118.0107 59.7508 -179.7893 -60.0397 -75.5694 107.6881 162.8284 -13.9142 43.9035 -132.8391 -179.5781 -62.1008 62.5112 59.5291 177.0064 -58.3816 -59.7082 57.7691 -177.6189 178.5716 -63.831 60.6513 57.2136 174.811 -60.7067 -61.8748 55.7226 -179.7951 59.6421 -66.0551 177.442 -60.3987 173.9042 57.4013 178.8705 53.1733 -63.3296 175.1413 -0.6057 -8.2776 175.9754 -175.4723 4.4903 0.5373 -179.5001 0.0429 -179.6784 -179.9188 0.36 -0.6104 179.1127 179.9518 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 254.17939999999987 AuxInfo=1/0/N:11,12,13,19,20,7,8,9,17,15,16,6,10,14,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7,8)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.2,18.4,19.1/rA:46OO1N4N2NCCCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4s6;s7;s8;s9;s1s10;s14;s4;s15s16;s1s2s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313760 0.000000 3.507937 4.902479 0.000000 3.652870 4.286383 3.259889 0.000000 2.360046 2.325845 5.077479 5.723838 0.000000 2.853626 3.656072 1.521930 2.413400 4.392637 0.000000 4.568313 5.676678 1.521885 4.562848 5.588700 2.485286 0.000000 2.962964 4.904031 1.521876 3.947866 4.534071 2.485177 2.485288 0.000000 4.549233 5.980029 1.521819 3.089132 6.426589 2.485311 2.485009 2.485223 0.000000 2.397866 3.302554 2.521185 1.348960 4.443433 1.500365 3.843768 2.971905 2.971946 0.000000 4.312909 5.161025 2.474347 5.289421 4.677490 2.904931 1.513117 2.904893 3.819276 4.288997 0.000000 4.365874 6.386878 2.474344 5.144718 5.758423 3.819406 2.904935 1.513055 2.904879 4.362481 3.499198 0.000000 5.503827 6.466508 2.474275 3.276193 7.249443 2.904976 2.904525 3.819413 1.513107 3.532595 4.285420 4.285698 0.000000 1.357491 2.658598 3.338557 2.417659 3.588369 2.494293 4.652980 3.163380 3.996270 1.382224 4.787912 4.586631 4.817239 0.000000 2.382260 3.291558 4.548772 2.795467 4.418495 3.756297 5.951208 4.289287 4.909790 2.372548 6.170586 5.575224 5.700678 1.390550 0.000000 4.086264 4.654713 4.441754 1.352041 6.222059 3.648933 5.833437 4.844200 4.167981 2.291924 6.514393 5.996595 4.448062 2.728865 2.378597 0.000000 3.647121 4.281326 5.017368 2.417697 5.722419 4.221841 6.469686 5.034717 4.993225 2.721933 6.938914 6.228010 5.557293 2.405179 1.390505 1.385685 0.000000 1.415326 1.230558 4.386240 4.423903 1.399317 3.442311 5.165539 4.066905 5.581132 3.212923 4.573244 5.480026 6.317126 2.347839 3.194200 4.870031 4.419989 0.000000 2.787015 3.660874 5.123508 6.348120 1.459244 4.864063 5.553542 4.220016 6.477376 5.019162 4.615795 5.152365 7.510917 4.144505 4.989790 6.873223 6.346248 2.521760 0.000000 3.719481 2.833568 6.261734 6.806143 1.455932 5.449286 6.582270 5.872015 7.655061 5.588459 5.488510 7.077829 8.327281 4.819825 5.563627 7.298561 6.805691 2.475031 2.472584 0.000000 2.466768 2.996885 2.136816 3.256525 3.482202 1.091028 2.701682 2.700374 3.427359 2.111213 2.501972 4.094297 3.888797 2.596568 3.957654 4.362210 4.692716 2.700506 4.038480 4.446547 0.000000 3.821099 4.134420 2.157179 2.584014 5.150388 1.094403 2.678349 3.439459 2.770705 2.159424 3.205460 4.621874 2.576861 3.345780 4.485692 3.904414 4.722058 4.183477 5.759835 6.027959 1.734009 0.000000 5.332728 6.662363 2.165007 5.303279 6.384275 3.443524 1.092655 2.781759 2.687586 4.669584 2.192229 2.590010 3.208760 5.435638 6.674728 6.522874 7.163600 6.052245 6.142792 7.423894 3.727695 3.669546 0.000000 5.187983 5.952759 2.140204 4.582199 6.185024 2.670914 1.093761 3.429653 2.737365 4.083270 2.105462 3.913006 2.539900 5.102917 6.371046 5.919179 6.731904 5.652099 6.348051 7.057077 2.992585 2.397062 1.766358 0.000000 2.517981 4.373268 2.165285 4.466346 3.614162 2.700355 2.771148 1.090452 3.443562 3.271565 2.578667 2.175876 4.629564 3.170888 4.386058 5.341146 5.360916 3.399823 3.204283 4.919485 2.457056 3.689036 3.209692 3.740613 0.000000 2.641448 4.772041 2.138283 3.499503 4.615425 2.736325 3.428360 1.093717 2.667700 2.624254 3.912975 2.104963 4.073055 2.587429 3.473340 4.146235 4.181933 3.967208 4.370234 6.032384 3.092035 3.752097 3.746128 4.252295 1.778528 0.000000 5.283396 6.894670 2.144126 4.134348 7.079293 3.432148 2.679430 2.738577 1.093132 3.985177 4.083867 2.541460 2.107846 4.872710 5.763347 5.121026 5.882198 6.373291 6.930572 8.338179 4.253728 3.739332 2.417748 3.054213 3.751777 3.039569 0.000000 4.319326 5.862473 2.157578 2.563735 6.447350 2.764739 3.439845 2.685737 1.093621 2.655202 4.622575 3.217029 2.188076 3.553052 4.213531 3.387426 4.154899 5.484751 6.526256 7.744558 3.747760 3.201120 3.682994 3.750285 3.680794 2.401843 1.772842 0.000000 5.371249 6.066888 3.415172 6.268181 5.480746 3.900330 2.119097 3.882333 4.597989 5.335122 1.098213 4.200731 4.881211 5.876884 7.262166 7.531099 8.011685 5.520657 5.362946 6.119034 3.505855 4.012753 2.463771 2.425917 3.567911 4.932903 4.714532 5.505400 0.000000 4.010639 4.387691 2.825658 5.038000 4.149838 2.646609 2.203820 3.393090 4.222176 4.008369 1.091994 4.312230 4.515643 4.484024 5.868001 6.247843 6.648552 3.982058 4.406236 4.800178 1.967537 2.814469 3.118986 2.446109 2.940600 4.243162 4.718748 4.926930 1.731179 0.000000 4.008492 5.139930 2.799460 5.656446 4.203547 3.348618 2.205533 2.616676 4.205624 4.518017 1.091390 3.100302 4.975021 4.725414 6.072618 6.766930 6.996410 4.329468 3.844895 5.100666 2.832216 3.923632 2.615324 3.061238 2.004754 3.625974 4.372302 4.869882 1.734426 1.786386 0.000000 4.496262 6.661207 3.416694 5.816750 5.743534 4.600347 3.888981 2.121328 3.895206 4.958134 4.212729 1.098055 5.331289 4.892551 5.755730 6.513216 6.529663 5.630297 4.910333 7.085059 4.740475 5.506927 3.588370 4.938398 2.457516 2.422254 3.544990 4.016667 4.894347 4.990707 3.567537 0.000000 5.008429 7.047648 2.812355 5.118655 6.656465 4.212317 3.374653 2.201745 2.631085 4.599724 4.298546 1.091958 4.012286 4.965795 5.802378 5.894670 6.237846 6.225697 6.123450 8.010962 4.720510 4.915335 2.922252 4.222692 3.106853 2.449855 1.996638 2.820139 4.963937 5.100130 4.074558 1.734181 0.000000 5.026823 6.867974 2.801827 5.851860 6.096647 4.205414 2.619194 2.201933 3.357251 5.039804 3.095132 1.091654 4.512985 5.363773 6.469229 6.832550 7.148189 5.967693 5.443503 7.300864 4.364696 4.868073 2.027619 3.629567 2.583303 3.058675 2.862665 3.941023 3.548472 4.077924 2.714695 1.736455 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3.782675 3.058348 3.611495 3.731954 3.606149 2.316443 1.799330 0.000000 5.706293 5.239837 3.529184 6.453005 5.970209 4.077115 2.141901 4.058815 4.668329 5.508279 1.104514 4.277176 5.088770 6.139100 7.544256 7.744647 8.265186 5.470796 6.730760 6.266545 3.607445 4.278413 2.482770 2.471162 3.822832 5.114352 4.710751 5.572131 0.000000 4.082031 3.489858 2.940199 5.309539 4.301681 2.872536 2.213702 3.432924 4.385586 4.179203 1.102703 4.234980 4.910746 4.608094 6.018723 6.516160 6.860599 3.715989 5.200267 4.686472 2.081395 3.247415 3.122006 2.545257 2.903856 4.319345 4.778947 5.050454 1.770596 0.000000 4.587481 4.836913 2.943021 5.855224 5.077618 3.631130 2.213315 2.786313 4.297003 4.783048 1.102178 2.971503 5.210735 5.163063 6.512792 7.017965 7.345668 4.673147 5.531192 5.698427 3.135143 4.269408 2.561748 3.113367 2.334682 3.850892 4.300177 4.965942 1.774204 1.794862 0.000000 5.021730 6.573151 3.527873 5.635653 6.472246 4.657374 4.061390 2.142962 4.093874 4.970130 4.242665 1.104511 5.584173 5.202588 6.076197 6.402014 6.636152 6.000350 6.297879 7.644878 4.793477 5.573687 3.847734 5.122668 2.475875 2.492878 3.693058 4.170237 5.025937 4.875683 3.494375 0.000000 5.707862 6.935079 2.948541 5.154794 7.399315 4.378805 3.491316 2.213079 2.880155 4.828541 4.269793 1.102265 4.282136 5.507552 6.395963 6.042669 6.640497 6.649689 7.502517 8.532125 4.841640 5.044989 2.992762 4.391120 3.124358 2.538530 2.162957 3.093871 4.953044 5.055845 3.895671 1.770585 0.000000 5.458536 6.401082 2.926395 5.824072 6.653489 4.289827 2.789123 2.214467 3.595517 5.115602 2.981567 1.102615 4.853029 5.658799 6.790010 6.873135 7.341303 6.102569 6.803040 7.596235 4.360903 4.996313 2.334707 3.854319 2.584084 3.118692 3.072428 4.135017 3.540454 3.884964 2.365695 1.773373 1.792990 0.000000 6.516833 6.215811 2.932871 4.389840 7.964986 3.512636 2.808783 4.351462 2.219213 4.517806 4.256315 4.838158 1.102435 5.888760 6.919582 5.643790 6.818803 6.793711 8.849866 8.663149 4.251834 2.949285 2.844554 2.193273 5.048714 4.745379 2.581166 3.110643 4.548091 4.669068 5.018597 5.919815 4.620849 4.873685 0.000000 5.700397 5.453229 2.952086 2.879774 7.370457 2.863538 3.576226 4.321430 2.195014 3.361290 4.916333 5.234951 1.101511 4.777305 5.593405 4.040286 5.293384 6.068005 8.275866 8.172249 3.830196 2.171972 3.984417 3.070832 4.972956 4.344204 3.106597 2.484990 5.496058 5.015002 5.631393 6.190652 5.074179 5.588427 1.807305 0.000000 6.884172 6.995204 3.530652 3.979180 8.697920 4.113592 4.044765 4.660510 2.136333 4.582369 5.565873 5.097269 1.104752 5.972333 6.714871 4.976554 6.292007 7.452453 9.442797 9.593332 5.100144 3.698576 3.963974 3.733715 5.567464 4.677135 2.462194 2.479344 6.042985 5.978834 6.135416 6.076271 4.585474 5.448060 1.771889 1.769052 0.000000 2.614158 4.196694 5.706607 3.918604 4.200606 4.743086 6.982587 5.302098 6.353580 3.436934 7.104462 6.618688 7.162474 2.169413 1.093938 3.435224 2.191502 3.560437 4.199770 5.485871 4.787984 5.432703 7.766840 7.350913 4.977444 4.595375 7.146354 5.691450 8.173513 6.584552 7.041523 6.562009 7.115648 7.410021 7.945114 6.664767 7.789055 0.000000 5.279910 6.008573 5.164575 2.088462 7.396886 4.535039 6.582578 5.527622 4.668390 3.326172 7.566550 6.678263 4.829983 3.862289 3.430980 1.094483 2.191214 6.165049 7.893309 8.543210 5.411686 4.583082 7.103551 6.575399 6.012517 4.702200 5.536829 3.754735 8.514347 7.396267 7.875215 7.103956 6.545161 7.555574 5.868679 4.196104 4.922586 4.362396 0.000000 4.596558 5.784325 6.250009 3.416282 6.508598 5.397757 7.712255 6.137926 6.281188 3.888302 8.299587 7.379444 6.814845 3.432528 2.184386 2.183041 1.093618 5.565038 6.695181 7.727006 5.908674 5.786854 8.368483 7.907899 6.257979 5.208496 7.115419 5.365760 9.353964 7.938192 8.398213 7.484520 7.516088 8.312206 7.790541 6.209375 7.126862 2.548513 2.534399 0.000000 3.457592 4.347415 6.373316 7.162384 2.126355 5.870125 6.707214 5.617403 7.808502 5.855824 5.725149 6.426503 8.846093 4.865970 5.542756 7.606684 6.937357 3.227984 1.105771 2.810987 5.025374 6.758209 7.444801 7.359198 4.547277 5.818336 8.238484 7.801886 6.468420 5.120409 5.223210 6.123832 7.464177 6.560856 9.097035 8.730740 9.797633 5.176374 8.697326 7.633819 0.000000 3.539946 4.337255 7.193149 7.199983 2.121467 6.377162 7.752981 6.559701 8.519694 6.014122 6.957114 7.592362 9.454387 4.778827 5.070242 7.375737 6.462771 3.237579 1.105455 2.754508 5.623517 7.183124 8.597013 8.274441 5.580368 6.518964 9.111589 8.345343 7.772360 6.214270 6.623461 7.320534 8.545790 7.896155 9.827005 9.149796 10.378776 4.436135 8.442910 6.978408 1.792204 0.000000 2.242509 3.900685 5.747064 5.874729 2.124011 5.125435 6.479862 4.935242 6.999968 4.694327 5.877280 5.943866 8.075538 3.490734 3.906793 6.104172 5.294089 2.644408 1.096794 3.445122 4.527765 6.070823 7.236781 7.119784 4.021399 4.811205 7.526702 6.766448 6.819973 5.316458 5.456883 5.637331 6.852476 6.368949 8.526484 7.877156 8.937976 3.455337 7.177066 5.917740 1.795051 1.795422 0.000000 4.328472 3.636939 6.753208 7.633834 2.129235 5.958217 6.697434 6.572295 8.264390 6.306850 5.536497 7.550796 8.925867 5.603315 6.496045 8.276935 7.816633 3.183064 2.788238 1.105114 4.904561 6.507393 7.604114 7.019034 5.527410 6.991332 8.831966 8.481690 6.004342 4.614946 5.449895 7.595457 8.583872 7.456998 8.951872 8.668883 9.992833 6.320180 9.345204 8.609303 2.633393 3.116027 3.793013 0.000000 3.942516 2.387048 6.292601 6.688178 2.117240 5.179652 6.334890 6.462172 7.685249 5.475986 5.448559 7.680970 8.100886 4.906743 5.780776 7.320917 6.960998 2.500713 3.439384 1.099333 4.195928 5.502723 7.370079 6.412676 5.564174 6.790659 8.426269 7.875069 5.965980 4.378280 5.681867 7.923379 8.604277 7.683484 8.152748 7.659133 9.167111 5.749268 8.331181 7.760844 3.791697 3.750036 4.236102 1.800688 0.000000 4.336837 3.592506 7.471011 7.590776 2.127554 6.397835 7.697934 7.332263 8.869723 6.382348 6.773326 8.506613 9.461175 5.457064 6.022148 7.982256 7.317156 3.156761 2.788408 1.104941 5.466788 6.889473 8.686915 7.928361 6.350948 7.514063 9.583188 8.907704 7.370928 5.782134 6.775054 8.532458 9.474721 8.605989 9.632449 9.022363 10.490606 5.658964 9.023429 7.951635 3.203823 2.571488 3.762638 1.796458 1.794816 0.000000 0.4009581 0.2589980 0.1937629 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= 247 247 248 248 248 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13480 LenP2D= 42432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.23D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 250 250 250 250 250 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -900.024419617659 -899.934396002866 0.090023614793 -900.290746518969 -0.356350516103 -900.185798092715 0.104948426254 -900.410539881340 -0.224741788626 -900.455764745758 -0.045224864418 -900.456632408275 -0.000867662517 -900.456974668196 -0.000342259921 -900.456990551490 -0.000015883295 -900.456893888560 0.000096662930 -900.456894647753 -0.000000759193 -900.456894912250 -0.000000264497 -900.456895374137 -0.000000461887 -900.456895437418 -0.000000063281 -900.456895441562 -0.000000004145 -900.456895441797 -0.000000000235 -900.456895441919 -0.000000000121 -900.456895441895 0.000000000024 -900.456895442 18 8.973314356923e+02 -5.582374655163e+03 2.031719212334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429075. IVT= 212682 IEndB= 212682 NGot= 4160749568 MDV= 3652417506 LenX= 3652417506 LenY= 3652353561 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44709522e+00 2.25272515e+00 1.11101060e+00 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 8 8 7 7 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 -0.016585201 0.036532511 0.020541623 0.002155249 -0.022430035 -0.026790784 -0.000349107 -0.003492065 0.004806015 0.004238564 -0.007243834 0.000587344 0.033376308 -0.024148730 0.006425324 -0.015755854 -0.002424491 -0.010960104 -0.014301953 -0.000110099 -0.015562676 0.015108554 0.001576148 0.014812742 0.011938743 0.003251151 -0.012149939 0.018316413 0.024106986 -0.016945970 -0.001277708 0.026366783 -0.005507168 -0.008397454 0.010630084 0.019604219 0.020494985 -0.012012195 -0.004004537 0.006714376 -0.033925723 0.003879889 -0.015533690 -0.008077957 0.012537249 0.022536101 -0.010431250 -0.011825282 -0.006414477 -0.006653703 0.007614923 -0.039443266 0.032910117 0.003253414 0.000249667 -0.000766757 -0.001001906 -0.001151172 -0.001476088 -0.002516506 -0.003232032 0.006044419 0.003260403 0.006066330 -0.002346468 0.000729327 0.001352861 -0.000213405 0.004722455 0.004836327 -0.004548421 -0.001676675 -0.002399439 -0.001000489 -0.003607415 -0.003505831 -0.006859734 -0.003728309 -0.001635225 0.004717956 0.005096187 -0.003831875 -0.004101182 -0.000848946 0.001352235 0.005243392 -0.002345620 -0.002296612 -0.004554352 -0.002201785 -0.003452979 -0.000115470 0.005217245 -0.003198733 0.000760736 0.004735722 0.004748477 -0.002211260 -0.000227258 0.002110739 0.005599089 -0.002587806 0.000831944 0.005787386 -0.001191858 -0.004545776 -0.004569504 -0.000828744 0.004458811 -0.003228623 0.001407224 -0.005873804 0.001224655 0.002236716 0.004126248 -0.005732088 -0.001738898 -0.000292816 -0.005856845 0.001775544 -0.000382700 0.010469210 0.001163431 -0.005203139 0.002933096 0.005906056 0.003167138 -0.003825381 0.002232238 -0.002806158 0.007590935 -0.003956346 0.002153334 -0.003891691 -0.001929527 -0.008466405 0.000503187 0.001588772 0.039443266 0.010826786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.493459179496 -900.493504796215 -0.000045616719 -900.493676197065 -0.000171400849 -900.493673117248 0.000003079817 -900.493678064237 -0.000004946990 -900.493677985863 0.000000078374 -900.493678134716 -0.000000148853 -900.493678141912 -0.000000007195 -900.493678142344 -0.000000000432 -900.493678142458 -0.000000000114 -900.493678142510 -0.000000000052 -900.493678143 11 8.960021941260e+02 -5.480708147783e+03 1.982220897751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429075. IVT= 212682 IEndB= 212682 NGot= 4160749568 MDV= 3652417506 LenX= 3652417506 LenY= 3652353561 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13232 0.85938 0.93849 0.91712 1.12698 1.15765 1.15169 0.34892 0.36735 0.35966 1.13251 0.85918 0.97180 0.86541 1.20840 1.12169 1.05469 0.39589 0.40950 0.24724 1.15955 0.83072 0.83058 0.81250 0.98987 0.98446 0.98427 0.16433 0.19368 0.16235 1.15975 0.83028 0.88537 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15.350183,2.7823418,-18.1325248,2.9958463,-4.229679,-5.5439919 C01 [X(C15H26N3O2)] 0.9076381 1.3912679 1.082832 @ -0.000045479 -0.000062022 0.000012475 -0.000067550 -0.000168475 0.000026339 0.000061393 0.000042586 0.000089527 0.000029017 -0.000044245 -0.000084207 -0.000023150 -0.000080151 -0.000020200 0.000078701 -0.000043590 -0.000057679 0.000010301 0.000028505 0.000006584 -0.000018301 -0.000032443 -0.000079321 -0.000036119 0.000039058 -0.000001567 -0.000103976 0.000016242 0.000119092 0.000036533 -0.000116806 0.000063041 -0.000034078 -0.000038390 -0.000088008 -0.000073209 0.000050751 0.000121810 0.000104899 -0.000111262 -0.000016961 -0.000016683 0.000050349 -0.000022854 -0.000032285 0.000043676 0.000003402 -0.000000297 -0.000033229 0.000025038 0.000200264 0.000419925 -0.000040730 -0.000099999 -0.000103789 -0.000001913 -0.000045806 -0.000021416 0.000012585 -0.000087476 -0.000024972 -0.000015250 0.000007916 0.000015035 0.000001869 -0.000028828 -0.000008282 -0.000001411 -0.000029780 0.000022705 -0.000027271 0.000028810 0.000003994 0.000018182 0.000022444 0.000028292 0.000050124 0.000032551 0.000002621 -0.000059714 0.000011342 0.000017145 -0.000038084 0.000007681 0.000034892 -0.000013863 -0.000004158 -0.000005619 -0.000011085 -0.000009572 0.000024502 0.000020040 -0.000004083 0.000023910 0.000030588 -0.000004716 0.000000723 0.000017657 -0.000008287 0.000029189 -0.000001860 0.000004002 0.000012165 -0.000011701 0.000009003 -0.000008876 -0.000042351 0.000022960 -0.000012847 -0.000005225 0.000004283 -0.000026976 0.000018547 0.000021823 0.000018829 -0.000011925 -0.000010527 0.000001570 -0.000007188 0.000014020 0.000004441 -0.000000329 0.000020829 -0.000010190 -0.000007339 0.000042026 0.000035872 0.000028988 0.000013538 -0.000009999 0.000017034 -0.000007170 -0.000009293 -0.000008549 0.000007195 0.000005895 -0.000006336 254.17939999999987 AuxInfo=1/0/N:11,12,13,19,20,7,8,9,17,15,16,6,10,14,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7,8)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.2,18.4,19.1/rA:46OO1N4N2NCCCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4s6;s7;s8;s9;s1s10;s14;s4;s15s16;s1s2s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000048668 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H26N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 1 1 AuxInfo=1/0/N:11,12,13,19,20,7,8,9,17,15,16,6,10,14,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7,8)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.2,18.4,19.1/rA:46OO1N4N2NCCCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4s6;s7;s8;s9;s1s10;s14;s4;s15s16;s1s2s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25390.inp" -scrdir="/scratch/" chk=000048668-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048668 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000574 0.000114 0.098296 0.025508 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.518091e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.9913487352 252 584 252 76 76 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 46 46 46 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 0 254.17939999999987 AuxInfo=1/0/N:11,12,13,19,20,7,8,9,17,15,16,6,10,14,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7,8)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.2,18.4,19.1/rA:46OO1N4N2NCCCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4s6;s7;s8;s9;s1s10;s14;s4;s15s16;s1s2s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371065 0.000000 3.943380 4.380763 0.000000 3.745070 4.316385 3.214621 0.000000 2.324974 2.355479 5.541147 5.832059 0.000000 3.030434 3.027215 1.555758 2.447320 4.592769 0.000000 4.878112 4.808623 1.550289 4.598669 5.951997 2.510059 0.000000 3.562338 4.753573 1.550729 3.756490 5.255765 2.518796 2.564809 0.000000 5.103504 5.597621 1.557386 3.107057 6.937191 2.572316 2.530463 2.524352 0.000000 2.500380 3.160170 2.590510 1.371586 4.541261 1.513925 3.902319 2.977026 3.164924 0.000000 4.667453 4.451478 2.614140 5.499152 5.172693 3.129988 1.534112 3.048867 3.941187 4.492807 0.000000 4.941658 6.179465 2.610573 5.080187 6.452022 3.931339 3.068406 1.533584 3.127984 4.469313 3.507553 0.000000 6.009631 5.979487 2.617135 3.466801 7.701632 3.113685 3.085905 3.937759 1.531828 3.805549 4.571941 4.568344 0.000000 1.420384 2.827035 3.620820 2.430842 3.608031 2.578903 4.850909 3.501192 4.418541 1.420781 5.076839 4.977911 5.207701 0.000000 2.416057 3.864255 4.833893 2.824874 4.390414 3.858480 6.173097 4.605206 5.363005 2.448173 6.475086 5.983310 6.107321 1.412718 0.000000 4.186148 5.018354 4.475820 1.360457 6.313978 3.710783 5.917013 4.745275 4.286912 2.356809 6.753772 6.014997 4.656405 2.768521 2.427324 0.000000 3.706782 4.868190 5.189189 2.436199 5.740106 4.305997 6.633014 5.144111 5.312248 2.795285 7.215898 6.453017 5.880319 2.430658 1.408971 1.415174 0.000000 1.461437 1.257091 4.495600 4.532915 1.363395 3.363033 5.065526 4.440579 5.798447 3.256634 4.578810 5.808768 6.469706 2.472242 3.450567 5.095973 4.693086 0.000000 2.736628 3.707941 6.169078 6.478695 1.476368 5.453645 6.692363 5.514620 7.533830 5.222806 5.892178 6.529503 8.507890 4.095015 4.635301 6.805205 6.043521 2.520712 0.000000 3.714621 2.858167 6.502428 6.940861 1.479740 5.504647 6.639881 6.407076 7.943067 5.668930 5.676545 7.555452 8.544183 4.887883 5.678408 7.487620 6.973418 2.443185 2.512803 0.000000 2.618391 2.270126 2.150240 3.352576 3.713248 1.095482 2.619683 2.794156 3.490187 2.159320 2.652980 4.172335 4.050867 2.691991 4.085837 4.492595 4.827782 2.587821 4.679163 4.515551 0.000000 3.925662 3.351506 2.144677 2.621011 5.288962 1.100527 2.727567 3.452574 2.719259 2.142552 3.529266 4.735328 2.665150 3.345288 4.493420 3.925415 4.729880 4.016284 6.310985 6.013718 1.779042 0.000000 5.747187 5.886041 2.136682 5.244924 6.896937 3.440446 1.102869 2.853120 2.605621 4.704538 2.184619 2.793966 3.216087 5.683681 6.944269 6.530749 7.317210 6.063727 7.512706 7.620401 3.668620 3.646532 0.000000 5.345034 4.837645 2.132168 4.633521 6.337908 2.629733 1.101976 3.478819 2.756561 4.090353 2.173516 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8.173513 6.584552 7.041523 6.562008 7.115648 7.410021 7.945113 6.664766 7.789055 0.000000 5.279910 6.008573 5.164574 2.088462 7.396886 4.535039 6.582579 5.527622 4.668390 3.326172 7.566551 6.678263 4.829982 3.862289 3.430980 1.094482 2.191214 6.165049 7.893309 8.543210 5.411686 4.583082 7.103551 6.575398 6.012517 4.702200 5.536829 3.754735 8.514346 7.396267 7.875216 7.103956 6.545161 7.555574 5.868678 4.196104 4.922587 4.362395 0.000000 4.596558 5.784325 6.250009 3.416282 6.508599 5.397757 7.712255 6.137926 6.281188 3.888302 8.299587 7.379444 6.814845 3.432528 2.184386 2.183041 1.093618 5.565038 6.695182 7.727006 5.908675 5.786854 8.368484 7.907899 6.257979 5.208496 7.115419 5.365761 9.353964 7.938193 8.398213 7.484520 7.516088 8.312206 7.790540 6.209375 7.126862 2.548513 2.534399 0.000000 3.457591 4.347414 6.373316 7.162384 2.126354 5.870125 6.707214 5.617403 7.808503 5.855824 5.725149 6.426502 8.846092 4.865970 5.542755 7.606684 6.937357 3.227983 1.105771 2.810986 5.025373 6.758209 7.444801 7.359198 4.547277 5.818336 8.238484 7.801886 6.468420 5.120409 5.223209 6.123832 7.464178 6.560856 9.097034 8.730740 9.797633 5.176373 8.697326 7.633819 0.000000 3.539946 4.337254 7.193149 7.199983 2.121467 6.377162 7.752981 6.559702 8.519695 6.014122 6.957114 7.592362 9.454387 4.778827 5.070242 7.375738 6.462771 3.237579 1.105455 2.754508 5.623517 7.183124 8.597013 8.274441 5.580368 6.518965 9.111589 8.345343 7.772360 6.214271 6.623461 7.320534 8.545791 7.896155 9.827004 9.149796 10.378776 4.436135 8.442909 6.978408 1.792204 0.000000 2.242509 3.900685 5.747064 5.874729 2.124011 5.125434 6.479862 4.935242 6.999968 4.694326 5.877280 5.943865 8.075537 3.490733 3.906793 6.104172 5.294088 2.644408 1.096794 3.445122 4.527764 6.070823 7.236780 7.119783 4.021398 4.811205 7.526702 6.766448 6.819972 5.316458 5.456883 5.637331 6.852476 6.368949 8.526483 7.877156 8.937976 3.455337 7.177066 5.917741 1.795050 1.795423 0.000000 4.328472 3.636940 6.753209 7.633834 2.129235 5.958217 6.697434 6.572296 8.264391 6.306850 5.536497 7.550795 8.925867 5.603316 6.496045 8.276936 7.816633 3.183064 2.788237 1.105114 4.904561 6.507394 7.604114 7.019034 5.527411 6.991332 8.831966 8.481691 6.004342 4.614947 5.449895 7.595457 8.583872 7.456998 8.951872 8.668883 9.992833 6.320180 9.345205 8.609304 2.633392 3.116027 3.793013 0.000000 3.942515 2.387047 6.292602 6.688179 2.117240 5.179652 6.334890 6.462172 7.685249 5.475986 5.448559 7.680969 8.100885 4.906743 5.780776 7.320917 6.960998 2.500713 3.439384 1.099333 4.195928 5.502724 7.370079 6.412676 5.564175 6.790659 8.426269 7.875070 5.965980 4.378280 5.681867 7.923379 8.604277 7.683484 8.152747 7.659134 9.167111 5.749267 8.331181 7.760844 3.791696 3.750036 4.236101 1.800689 0.000000 4.336836 3.592505 7.471011 7.590776 2.127553 6.397835 7.697934 7.332262 8.869723 6.382347 6.773325 8.506612 9.461174 5.457064 6.022148 7.982256 7.317156 3.156761 2.788407 1.104941 5.466787 6.889473 8.686915 7.928361 6.350947 7.514063 9.583188 8.907704 7.370927 5.782134 6.775054 8.532457 9.474721 8.605988 9.632449 9.022364 10.490606 5.658964 9.023429 7.951635 3.203822 2.571488 3.762637 1.796458 1.794816 0.000000 C15H26N3O2(1+) 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 0 254.17939999999987 AuxInfo=1/0/N:11,12,13,19,20,7,8,9,17,15,16,6,10,14,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7,8)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.2,18.4,19.1/rA:46OO1N4N2NCCCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s4s6;s7;s8;s9;s1s10;s14;s4;s15s16;s1s2s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4009581 0.2589980 0.1937629 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= 14878 NPrTT= 74418 LenC2= 13480 LenP2D= 42432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.23D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 248 248 249 249 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -900.081037368526 -899.959896327888 0.121141040638 -900.314855575437 -0.354959247549 -900.216082126395 0.098773449041 -900.453413326705 -0.237331200310 -900.491623246093 -0.038209919388 -900.492716481397 -0.001093235304 -900.493226304331 -0.000509822934 -900.493254139193 -0.000027834862 -900.493257256720 -0.000003117527 -900.493572895951 -0.000315639232 -900.493573287374 -0.000000391422 -900.493572900320 0.000000387054 -900.493574032164 -0.000001131844 -900.493574060225 -0.000000028060 -900.493574062598 -0.000000002373 -900.493574063196 -0.000000000598 -900.493574063241 -0.000000000045 -900.493574063237 0.000000000004 -900.493574063 19 8.960028089482e+02 -5.480709085593e+03 1.982221353846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429499. IVT= 213106 IEndB= 213106 NGot= 4160749568 MDV= 3652417082 LenX= 3652417082 LenY= 3652353137 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229746. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.73D+02 8.29D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 8.70D+01 2.14D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.70D-01 4.49D-02. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.65D-05 4.56D-04. 68 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 4.87D-09 5.85D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.54D-13 6.02D-08. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.84D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 624 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.666 -16.083 206.301 16.099 5.365 146.383 344.760 -32.055 343.269 51.490 13.211 265.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3461S 2017-05-12T21:48:10.000+02:00 -18.92314 -18.85890 -14.24744 -14.15493 -14.12514 -10.15760 -10.09922 -10.08316 -10.08060 -10.07741 -10.07459 -10.07276 -10.05458 -10.04303 -10.03670 -10.03118 -10.02627 -10.02502 -10.02466 -10.01131 -1.12304 -1.04949 -1.04510 -0.99131 -0.97693 -0.85500 -0.84685 -0.84210 -0.83861 -0.80515 -0.77132 -0.76226 -0.75416 -0.72789 -0.70732 -0.69419 -0.69120 -0.65079 -0.63585 -0.60852 -0.59487 -0.58797 -0.57914 -0.57144 -0.56097 -0.55048 -0.54107 -0.53432 -0.53074 -0.51714 -0.51410 -0.50158 -0.49554 -0.48987 -0.48192 -0.47908 -0.47786 -0.47472 -0.47146 -0.46486 -0.46311 -0.46005 -0.45796 -0.45526 -0.45228 -0.44979 -0.44772 -0.43831 -0.43778 -0.43159 -0.38811 -0.37649 -0.35465 -0.34071 -0.32932 -0.32030 -0.18935 -0.17418 -0.12186 -0.08630 -0.07398 -0.06348 -0.05606 -0.05056 -0.04808 -0.04690 -0.03885 -0.03642 -0.02478 -0.01948 -0.00793 -0.00742 0.00089 0.00377 0.00688 0.00797 0.01494 0.01875 0.02042 0.02896 0.03060 0.03305 0.03989 0.04500 0.05068 0.05292 0.05587 0.06323 0.06696 0.07258 0.07323 0.07729 0.08199 0.08918 0.09270 0.09802 0.10079 0.10570 0.10751 0.11332 0.12065 0.12732 0.14228 0.14654 0.15374 0.15595 0.16292 0.17015 0.17315 0.17444 0.18057 0.18553 0.19101 0.19688 0.20396 0.20763 0.21169 0.21837 0.22046 0.22599 0.22886 0.23686 0.23993 0.24690 0.25141 0.26150 0.26634 0.28048 0.28398 0.28714 0.30051 0.30875 0.31061 0.32281 0.33627 0.34351 0.35096 0.35310 0.35829 0.37583 0.37752 0.38642 0.42181 0.43530 0.43971 0.44494 0.46294 0.47618 0.48859 0.51356 0.52624 0.53832 0.55555 0.56155 0.58276 0.59765 0.62370 0.62925 0.63768 0.66801 0.69228 0.69632 0.72943 0.74013 0.76652 0.77002 0.78166 0.79513 0.79772 0.81283 0.81427 0.81992 0.84077 0.85383 0.86827 0.87791 0.90260 0.91534 0.91881 0.92234 0.94138 0.95017 0.95206 0.96936 0.98359 0.99290 0.99809 0.99948 1.01439 1.01745 1.02726 1.03918 1.04568 1.04907 1.07321 1.08856 1.11038 1.13043 1.13180 1.14563 1.17703 1.18709 1.23121 1.25448 1.25979 1.27604 1.29209 1.32524 1.40742 1.51056 1.59895 1.66793 22.23572 22.26397 22.35173 22.37552 22.41984 22.42870 22.44420 22.46444 22.47725 22.49691 22.51105 22.51549 22.52138 22.55630 22.61114 31.34296 31.37196 31.43588 41.43683 41.44570 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 46 O O N N 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 -0.359563 -0.266357 -0.112332 -0.028521 -0.133603 -0.452351 -0.298067 -0.290700 -0.277956 0.038957 -0.707276 -0.710858 -0.712287 0.264587 -0.274573 -0.360444 -0.133290 0.280758 -0.612880 -0.600853 0.309772 0.286145 0.258982 0.259051 0.270697 0.264371 0.241221 0.280166 0.264432 0.247803 0.238371 0.261236 0.242803 0.239942 0.232275 0.266598 0.257460 0.274718 0.265924 0.258017 0.241007 0.247279 0.271249 0.239168 0.278298 0.250625 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C C C C C C C C -0.359563 -0.266357 -0.112332 -0.028521 -0.133603 0.143566 0.219965 0.244368 0.243431 0.038957 0.043329 0.033123 0.044046 0.264587 0.000146 -0.094521 0.124727 0.280758 0.146655 0.167239 1.00000 -9.56372561e-01 -1.17271403e+00 1.28185476e+00 2.10666268e+02 -1.60829354e+01 2.06301152e+02 1.60990726e+01 5.36541736e+00 1.46383302e+02 -13.9098 -7.8680 -1.6773 -0.0007 -0.0004 0.0004 9.3351 27.7705 41.5892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.1261 27.6145 41.4730 60.2143 74.6336 76.9024 82.4623 84.1319 92.9499 100.6661 127.9593 137.3108 161.7938 175.1557 201.9358 219.9057 231.6170 251.6700 262.6746 264.5399 285.2162 303.2410 326.6103 342.0547 354.7637 372.5597 411.1996 430.4213 437.9100 445.7448 481.9928 511.9551 543.0963 592.6538 607.0474 622.6167 659.8717 673.6086 718.7447 753.7037 771.2369 783.3855 791.7653 799.3652 832.5519 833.2654 858.8325 896.5346 907.1658 943.4883 946.6937 956.3540 995.2561 1012.0100 1023.1062 1037.7790 1053.7289 1055.5701 1071.3982 1074.6930 1094.8356 1099.6889 1106.5979 1117.1868 1147.9567 1153.1140 1164.8316 1168.3020 1180.5508 1221.0720 1235.3651 1239.7619 1273.3863 1284.8323 1293.1278 1319.3995 1339.8790 1347.0780 1364.4536 1369.9559 1373.9293 1381.1859 1409.7351 1411.6924 1417.1920 1425.1195 1427.6234 1435.1620 1440.5914 1454.3227 1460.7426 1469.5119 1471.4325 1472.5668 1473.1840 1476.9642 1479.7395 1485.2425 1487.1927 1490.1017 1494.6126 1496.7866 1500.2318 1559.0869 1572.7934 1693.7312 2987.2111 2991.7175 3004.4189 3005.9335 3006.5080 3038.9707 3039.3640 3040.9366 3063.1572 3073.0454 3076.5078 3090.1626 3092.4654 3093.9756 3094.7515 3096.7122 3105.9443 3116.4521 3119.9240 3126.3539 3136.5282 3154.4591 3157.4095 3162.6649 3167.5592 3185.7056 3.5358 3.4391 3.3534 3.3214 2.9282 1.2044 1.9965 1.9268 1.6000 1.8090 4.3510 2.5178 3.7149 3.2083 2.4746 1.1179 1.7098 2.0815 2.4450 3.2897 2.5829 2.5418 2.3091 2.5041 3.2392 2.6214 2.6714 3.1067 3.0790 3.3889 3.4835 4.1736 3.0600 6.0867 5.4794 6.0960 3.0780 9.5304 5.8221 2.6889 1.5807 1.9311 1.5033 2.2351 1.7030 1.5720 2.8543 2.9432 2.3534 2.1317 1.8918 2.2397 1.3928 1.8903 2.0733 2.9657 1.5472 2.0865 2.4061 1.9423 1.2233 2.1576 2.0314 1.9967 1.3739 1.6937 1.7075 1.7176 1.9180 2.9689 2.4008 2.2182 1.6265 1.1476 1.1147 2.6859 1.3033 1.3639 3.1458 1.3009 1.3022 1.2880 1.2137 1.2274 1.2040 1.6545 1.2371 2.1066 1.4366 1.0830 1.0767 1.0714 1.0472 1.0589 1.0425 1.0689 1.0456 1.0429 1.0506 1.0499 1.0619 1.1494 1.0643 6.3144 6.6091 8.5789 1.0373 1.0363 1.0375 1.0377 1.0377 1.0605 1.0609 1.0598 1.1019 1.1025 1.0636 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