Gaussian 09 GINC-KIMIK2032 CBGUSER 000178511 EM64L-G09RevD.01 13-Sep-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 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,15,12,14,9,10,7,8,13,5,11,6,4,1,2,3/E:(6,7)(8,9)(16,17)/CRV:16.1,17.1/rA:42OO1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s5;s7;s8;s4s6;s9s10;s11;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5180.inp" -scrdir="/scratch/" chk=000178511.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178511 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 16 16 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 35 4 4 11 6 7 8 18 11 19 9 20 21 10 22 23 12 24 25 12 26 27 13 28 29 30 14 31 32 15 33 34 16 36 37 17 38 39 40 41 42 1.4259 0.9719 1.2372 1.2374 1.4861 1.5276 1.5347 1.5345 1.0975 1.535 1.0986 1.5269 1.0972 1.0939 1.527 1.0966 1.0971 1.5256 1.0959 1.097 1.5255 1.0971 1.0959 1.5343 1.0957 1.0958 1.097 1.5328 1.0984 1.0973 1.5299 1.0971 1.0961 1.5293 1.0966 1.0967 1.5204 1.0962 1.0963 1.0948 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 6 6 6 7 7 8 1 1 1 5 5 11 5 5 5 9 9 20 5 5 5 10 10 22 7 7 7 12 12 24 8 8 8 12 12 26 4 4 4 6 6 13 9 9 9 10 10 29 11 11 11 14 14 31 13 13 13 15 15 33 14 14 14 16 16 36 15 15 15 17 17 38 16 16 16 40 40 41 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 35 3 11 11 7 8 18 8 18 18 5 11 19 11 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 6 13 28 13 28 28 10 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 107.8334 125.83 117.1976 116.9649 110.6795 110.6816 109.7789 110.859 108.0917 106.6301 109.3658 110.2967 106.0708 113.6901 107.8168 109.2915 111.666 110.4635 111.4654 108.737 107.4041 106.9223 111.6686 109.9788 110.5968 109.1532 108.4913 106.8135 111.6487 109.6744 109.4287 109.6059 109.4452 106.9209 111.6526 109.4177 109.6534 109.4444 109.6509 106.9037 108.4546 105.9525 108.1066 115.3065 111.1926 107.4999 111.5727 109.6799 109.4164 109.6747 109.4255 106.9593 115.1102 110.1444 108.474 108.6332 108.2042 105.8588 113.4102 109.155 110.1599 109.093 107.9307 106.879 111.2077 109.6125 109.4128 109.8576 109.4918 107.1692 111.4996 109.9327 109.8332 109.0004 109.249 107.223 111.0042 110.985 110.264 108.3146 108.0726 108.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 35 35 35 2 2 2 3 3 3 7 7 7 8 8 8 18 18 18 6 6 6 8 8 8 18 18 18 6 6 6 7 7 7 18 18 18 1 1 1 5 5 5 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 4 4 4 6 6 6 28 28 28 11 11 11 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 11 19 6 13 28 6 13 28 1 11 19 1 11 19 1 11 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 4 13 28 4 13 28 4 13 28 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 42 -168.9102 65.3522 -52.8847 -118.3005 117.3614 2.3683 60.758 -63.5801 -178.5731 -64.1213 59.6403 -179.0299 59.1976 -177.0408 -55.711 176.6386 -59.5998 61.73 177.8335 56.6911 -62.0313 54.6172 -66.5252 174.7524 -61.9134 176.9442 58.2218 -177.8252 60.8362 -56.9014 -54.6101 -175.9486 66.3137 62.8182 -58.5204 -176.2581 177.6939 -63.7324 58.9569 54.4393 173.0131 -64.2976 -66.0639 52.5098 175.1991 -54.7884 -176.4775 66.53 67.3518 -54.3373 -171.3298 -177.2798 61.0311 -55.9614 54.78 -66.5325 176.5143 176.596 55.2834 -61.6698 -67.3619 171.3255 54.3723 54.4666 176.196 -66.7691 176.1953 -62.0753 54.9596 -66.8422 54.8872 171.9221 -54.4602 -176.1926 66.7703 66.8369 -54.8955 -171.9327 -176.1959 62.0717 -54.9654 -53.1536 70.06 -174.5079 -173.11 -49.8964 65.5358 62.2535 -174.533 -59.1008 -176.5225 -54.6708 62.3913 59.4638 -178.6845 -61.6224 -55.0219 66.8298 -176.1081 -176.3775 61.9498 -55.2978 61.7362 -59.9365 -177.1842 -54.0456 -175.7183 67.034 178.4591 57.4572 -60.2929 -60.0111 178.987 61.2369 57.4258 -63.5762 178.6737 -60.3565 60.1596 179.9092 61.188 -178.2959 -58.5463 178.0561 -61.4278 58.3217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10119 LenP2D= 32145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00144 0.00293 0.00339 0.00352 0.00370 0.00464 0.00488 0.00514 0.00549 0.00589 0.00659 0.01909 0.01954 0.03437 0.03484 0.03549 0.03550 0.03561 0.03732 0.03948 0.04014 0.04211 0.04378 0.04634 0.04717 0.04783 0.04824 0.04834 0.04842 0.04875 0.04898 0.04995 0.05444 0.05553 0.05566 0.05605 0.05647 0.05722 0.06072 0.06072 0.06528 0.07612 0.08069 0.08097 0.08138 0.08163 0.08199 0.08253 0.08406 0.08422 0.08426 0.08460 0.08760 0.12046 0.12111 0.12122 0.12201 0.12252 0.12305 0.14328 0.15856 0.15928 0.15989 0.16002 0.16106 0.16139 0.16834 0.17778 0.18391 0.20456 0.21216 0.21450 0.21891 0.22002 0.22437 0.24927 0.25345 0.27575 0.27724 0.28209 0.28336 0.28796 0.29105 0.29363 0.29491 0.29553 0.29762 0.30058 0.30369 0.31651 0.33082 0.33861 0.33880 0.33931 0.33984 0.34004 0.34010 0.34012 0.34025 0.34039 0.34048 0.34050 0.34058 0.34087 0.34100 0.34123 0.34137 0.34143 0.34147 0.34244 0.34273 0.34290 0.34309 0.34513 0.36487 0.39892 0.52500 0.69413 0.85576 RFO step: Lambda=-5.70173176D-09. 1 2 0.00071959 0.00000037 0.00000032 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.78002 1.86969 2.43290 2.43839 2.89013 2.92057 2.93270 2.93276 2.10198 2.96580 2.10236 2.92519 2.09162 2.09268 2.92223 2.09603 2.09288 2.92288 2.09254 2.09736 2.92261 2.09751 2.09254 2.91233 2.08331 2.09250 2.09713 2.91994 2.09421 2.09178 2.92022 2.09653 2.09407 2.92073 2.09825 2.09776 2.91750 2.09535 2.09586 2.09086 2.09081 2.08876 1.90954 2.17396 2.06253 2.04654 1.97621 1.91967 1.87110 1.92999 1.88450 1.87855 1.88115 1.90454 1.92568 1.98890 1.90230 1.86142 1.94224 1.89716 1.93153 1.91818 1.90342 1.86994 1.95184 1.91351 1.89411 1.91713 1.91488 1.87044 1.94844 1.91399 1.90714 1.92402 1.90514 1.86304 1.94104 1.90873 1.91730 1.90541 1.92619 1.86344 1.87344 1.91200 1.82731 1.97529 1.93649 1.93232 1.93500 1.92382 1.90597 1.92528 1.90565 1.86669 1.99167 1.90660 1.85980 1.91519 1.90103 1.88621 1.95789 1.91238 1.91848 1.90885 1.90280 1.86087 1.97345 1.91068 1.90844 1.90647 1.90459 1.85654 1.96977 1.90513 1.90602 1.91236 1.91219 1.85479 1.93755 1.93808 1.94482 1.87900 1.88064 1.88100 -2.68861 1.42638 -0.61333 -1.98371 2.14825 0.07546 1.14005 -1.01118 -3.08396 -0.95917 1.15723 -3.04933 1.20984 -2.95695 -0.88032 -3.03570 -0.91930 1.15733 3.12206 1.00727 -1.04176 0.95868 -1.15611 3.07805 -1.09235 3.07605 1.02702 3.12496 0.99414 -1.04351 -0.96270 -3.09352 1.15202 1.09198 -1.03884 -3.07649 -3.01394 -0.90214 1.28238 1.16589 -3.00549 -0.82098 -0.93384 1.17796 -2.92071 -0.97286 -3.11046 1.13623 1.12959 -1.00802 -3.04451 -3.10854 1.03704 -0.99945 0.97090 -1.13484 3.10855 3.09964 0.99389 -1.04589 -1.13175 3.04569 1.00591 0.97086 3.10775 -1.12956 3.10270 -1.04359 1.00228 -1.13940 0.99749 3.04337 -0.96523 -3.10127 1.13538 1.14247 -0.99358 -3.04011 -3.09774 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2.09711 2.91991 2.09421 2.09179 2.92024 2.09653 2.09407 2.92073 2.09825 2.09775 2.91750 2.09535 2.09586 2.09085 2.09081 2.08876 1.90959 2.17394 2.06250 2.04659 1.97621 1.91965 1.87107 1.92999 1.88452 1.87858 1.88117 1.90449 1.92575 1.98889 1.90226 1.86144 1.94224 1.89714 1.93153 1.91819 1.90342 1.86995 1.95183 1.91355 1.89412 1.91710 1.91488 1.87044 1.94845 1.91399 1.90713 1.92400 1.90515 1.86305 1.94107 1.90872 1.91727 1.90543 1.92618 1.86345 1.87347 1.91200 1.82733 1.97528 1.93642 1.93236 1.93503 1.92380 1.90598 1.92525 1.90567 1.86669 1.99169 1.90656 1.85980 1.91522 1.90103 1.88619 1.95792 1.91241 1.91848 1.90882 1.90278 1.86086 1.97341 1.91067 1.90844 1.90648 1.90462 1.85656 1.96980 1.90512 1.90600 1.91235 1.91219 1.85480 1.93755 1.93808 1.94480 1.87900 1.88065 1.88099 -2.68839 1.42664 -0.61311 -1.98369 2.14827 0.07542 1.14007 -1.01117 -3.08401 -0.95922 1.15712 -3.04944 1.20977 -2.95708 -0.88045 -3.03575 -0.91941 1.15722 3.12209 1.00730 -1.04174 0.95873 -1.15605 3.07810 -1.09234 3.07606 1.02702 3.12496 0.99416 -1.04351 -0.96273 -3.09352 1.15199 1.09199 -1.03880 -3.07648 -3.01460 -0.90279 1.28172 1.16526 -3.00612 -0.82161 -0.93443 1.17738 -2.92130 -0.97284 -3.11043 1.13627 1.12959 -1.00800 -3.04449 -3.10852 1.03708 -0.99942 0.97085 -1.13493 3.10849 3.09960 0.99383 -1.04594 -1.13180 3.04561 1.00583 0.97076 3.10762 -1.12970 3.10260 -1.04372 1.00214 -1.13950 0.99736 3.04323 -0.96512 -3.10114 1.13552 1.14259 -0.99343 -3.03996 -3.09761 1.04956 -0.99696 -1.00311 1.14770 -3.10182 -3.09298 -0.94217 1.09149 1.00351 -3.12886 -1.09520 -3.05963 -0.93607 1.10343 1.07745 -3.08218 -1.04268 -0.98416 1.13941 -3.10428 -3.13492 1.01844 -1.00909 1.02265 -1.10717 -3.13471 -1.00582 -3.13564 1.12001 -3.13652 1.01577 -1.00519 -1.00435 -3.13525 1.12698 1.01870 -1.11220 -3.13316 -1.04011 1.04965 -3.13643 1.08672 -3.10671 -1.00960 3.11524 -1.07820 1.01891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000004 0.004026 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104558e-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 1 1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 35 4 4 11 6 7 8 18 11 19 9 20 21 10 22 23 12 24 25 12 26 27 13 28 29 30 14 31 32 15 33 34 16 36 37 17 38 39 40 41 42 1.4711 0.9894 1.2874 1.2903 1.5294 1.5455 1.5519 1.552 1.1123 1.5694 1.1125 1.5479 1.1068 1.1074 1.5464 1.1092 1.1075 1.5467 1.1073 1.1099 1.5466 1.11 1.1073 1.5411 1.1024 1.1073 1.1098 1.5452 1.1082 1.1069 1.5453 1.1094 1.1081 1.5456 1.1103 1.1101 1.5439 1.1088 1.1091 1.1064 1.1064 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 2 2 3 6 6 6 7 7 8 1 1 1 5 5 11 5 5 5 9 9 20 5 5 5 10 10 22 7 7 7 12 12 24 8 8 8 12 12 26 4 4 4 6 6 13 9 9 9 10 10 29 11 11 11 14 14 31 13 13 13 15 15 33 14 14 14 16 16 36 15 15 15 17 17 38 16 16 16 40 40 41 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 35 3 11 11 7 8 18 8 18 18 5 11 19 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 35 35 35 2 2 2 3 3 3 7 7 7 8 8 8 18 18 18 6 6 6 8 8 8 18 18 18 6 6 6 7 7 7 18 18 18 1 1 1 5 5 5 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 4 4 4 6 6 6 28 28 28 11 11 11 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 11 19 6 13 28 6 13 28 1 11 19 1 11 19 1 11 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 4 13 28 4 13 28 4 13 28 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 -154.0461 81.7255 -35.1413 -113.6581 123.0855 4.3237 65.3201 -57.9363 -176.698 -54.9566 66.3042 -174.7136 69.3186 -169.4206 -50.4384 -173.9328 -52.672 66.3102 178.8807 57.7124 -59.6885 54.9283 -66.24 176.3591 -62.5869 176.2449 58.844 179.047 56.9603 -59.7885 -55.1587 -177.2454 66.0058 62.5657 -59.521 -176.2698 -172.686 -51.6888 73.4749 66.8006 -172.2022 -47.0385 -53.505 67.4922 -167.3441 -55.7408 -178.2164 65.1014 64.7205 -57.7551 -174.4373 -178.1064 59.4179 -57.2643 55.6282 -65.0218 178.107 177.596 56.946 -59.9252 -64.8446 174.5053 57.6342 55.626 178.0609 -64.7191 177.7717 -59.7934 57.4267 -65.2829 57.152 174.372 -55.3034 -177.6898 65.0526 65.4584 -56.9279 -174.1855 -177.4874 60.1263 -57.1314 -57.4611 65.7698 -177.7077 -177.2006 -53.9696 62.5529 57.5069 -179.2621 -62.7396 -175.2997 -53.6287 63.2256 61.7365 -176.5926 -59.7383 -56.3845 65.2865 -177.8592 -179.6046 58.3642 -57.8045 58.6086 -63.4226 -179.5912 -57.6162 -179.6474 64.184 -179.6783 58.23 -57.563 -57.5119 -179.6036 64.6034 58.3979 -63.6938 -179.4868 -59.5621 60.1717 -179.6719 62.2964 -177.9698 -57.8135 178.5216 -61.7445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,12,14,9,10,7,8,13,5,11,6,4,1,2,3/E:(6,7)(8,9)(16,17)/CRV:16.1,17.1/rA:42OO1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s5;s7;s8;s4s6;s9s10;s11;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541810 0.000000 4.197698 2.203216 0.000000 3.713954 1.237181 1.237419 0.000000 2.410624 3.436403 3.365025 2.917306 0.000000 1.425871 3.359940 2.860832 2.451345 1.527573 0.000000 2.940853 3.570076 4.333936 3.504196 1.534687 2.518831 0.000000 2.890709 4.917438 4.492856 4.315226 1.534508 2.518715 2.527263 0.000000 4.318943 4.467071 5.352676 4.628973 2.533173 3.881691 1.526900 2.950991 0.000000 4.285042 5.601196 5.482103 5.268812 2.533146 3.881705 2.950957 1.526999 2.523154 0.000000 2.430605 2.328064 2.325402 1.486123 2.563985 1.535015 3.035357 3.909421 4.462137 5.096279 0.000000 4.604232 5.678833 6.117398 5.609112 2.961210 4.365172 2.525417 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2.787552 4.198473 5.221632 6.569865 7.683665 2.476492 0.000000 2.593034 4.352124 5.049856 4.184170 2.176353 2.743370 1.097204 2.830749 2.147462 3.377800 3.346848 2.814232 4.624168 5.688385 6.972979 8.119116 9.412964 3.064382 3.741715 0.000000 3.375077 2.816388 4.072666 3.036620 2.186468 2.799477 1.093927 3.486730 2.127749 3.933245 2.715959 3.449490 4.168551 4.890718 6.346505 7.276802 8.697907 2.487065 3.794842 1.760473 0.000000 3.272730 5.227554 4.330596 4.456893 2.169624 2.768616 3.478192 1.096640 3.938318 2.152482 4.188090 3.466566 5.199216 6.569138 7.688863 9.001769 10.157812 2.445245 2.483374 3.835837 4.324137 0.000000 2.536158 5.581743 5.198823 4.929074 2.177819 2.746921 2.830849 1.097121 3.375992 2.144314 4.207243 2.810774 5.257563 6.680291 7.792363 9.155015 10.306754 3.051106 3.003139 2.694484 3.845720 1.761344 0.000000 4.936153 4.993066 6.180209 5.319875 3.478630 4.670926 2.158513 3.937123 1.095906 3.467653 5.076208 2.156523 6.541934 7.345832 8.783343 9.713770 11.131454 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5.584619 6.266864 0.000000 5.699025 6.397785 6.924849 6.448794 3.946295 5.404202 3.470238 3.470262 2.157402 2.157255 6.326038 1.095819 7.796316 8.854305 10.264866 11.345412 12.725943 4.107891 5.937167 3.809982 4.265627 4.287585 3.806180 2.500228 2.452321 2.452213 2.500697 6.202058 0.000000 4.461879 6.286732 6.715798 6.141244 3.386818 4.569597 2.818914 2.819113 2.154887 2.154923 5.620243 1.096956 6.964754 8.147967 9.449709 10.642071 11.938614 4.007140 5.200857 2.664758 3.797669 3.813136 2.661112 2.451188 3.057273 3.057320 2.451959 5.441418 1.762214 0.000000 3.319537 3.842328 2.661219 2.736320 4.189246 2.782816 5.053630 5.144695 6.471749 6.543116 2.172912 7.121506 1.098438 2.152197 2.788821 4.177995 5.184020 4.358491 2.526667 5.239668 4.878780 5.004231 5.337557 7.173099 6.630150 6.703771 7.281898 3.054195 8.132197 7.343368 0.000000 2.777196 4.195541 3.863878 3.366314 4.305921 2.873187 4.709447 5.320607 6.232024 6.705165 2.150664 6.967458 1.097349 2.145832 2.747227 4.186148 5.184165 4.800857 3.171167 4.573897 4.470784 5.489894 5.243884 6.720015 6.614835 7.087423 7.453959 2.439087 8.025247 6.977099 1.752004 0.000000 4.695523 3.329168 3.941871 3.169522 5.285720 4.269301 5.315255 6.680676 6.672494 7.802352 2.794722 7.817675 2.157955 1.097126 2.154579 2.769600 4.182038 5.416293 4.744213 5.459366 4.575707 6.972332 6.878451 6.981174 6.782418 7.956380 8.748620 2.591281 8.744230 8.029377 3.057584 2.511683 0.000000 5.068247 2.964037 2.830570 2.569227 5.254719 4.256040 5.694014 6.596807 6.974521 7.728141 2.868100 8.026488 2.169986 1.096056 2.138758 2.689436 4.105003 5.098878 4.374677 6.090687 5.052717 6.644450 6.998259 7.497011 6.880343 7.685131 8.662386 3.239401 8.917295 8.415408 2.497690 3.059921 1.761626 0.000000 0.971850 4.921542 4.341700 3.975952 3.243864 1.956109 3.857549 3.700542 5.272829 5.159304 2.628136 5.564354 2.709898 4.181844 4.909305 6.384193 7.333561 4.078356 2.214250 3.506027 4.162971 3.880457 3.324963 5.875778 5.870662 5.762898 5.701621 3.023001 6.658259 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5.375161 2.765307 2.319658 4.707214 4.943955 0.000000 5.072610 5.759871 5.389420 5.044961 6.630547 5.262452 6.877866 7.760722 8.393143 9.130459 4.213785 9.307658 2.795669 2.182868 1.110346 2.179978 2.797564 6.973257 5.542727 6.736155 6.361911 7.888324 7.668343 8.752908 8.692827 9.437249 9.931470 4.397825 10.353379 9.296910 3.168824 2.540305 2.534743 3.093518 4.672854 0.000000 5.409547 5.526048 4.589808 4.663774 6.716462 5.269918 7.326047 7.751910 8.816422 9.173955 4.256833 9.624648 2.789098 2.181007 1.110087 2.178388 2.802749 6.885591 5.207387 7.358010 6.905820 7.635548 7.798843 9.363233 8.982609 9.350578 9.929365 4.792127 10.666027 9.738752 2.594271 3.083617 3.096433 2.531989 4.898001 1.777646 0.000000 7.144518 5.599321 5.365988 5.255779 7.906775 6.713575 8.319068 9.192969 9.673633 10.434817 5.310591 10.746506 4.239644 2.806317 2.177843 1.108809 2.181704 7.810222 6.802139 8.557873 7.621392 9.157797 9.441705 10.115485 9.622709 10.420347 11.332713 5.513872 11.690005 11.026093 4.434463 4.756070 3.140189 2.569859 6.890863 3.093340 2.527950 0.000000 6.892251 5.819612 6.056997 5.588648 7.829006 6.704304 7.922084 9.196699 9.283434 10.391830 5.270834 10.458613 4.241339 2.801984 2.178701 1.109080 2.181778 7.880946 7.059161 8.026178 7.125967 9.366050 9.332103 9.547346 9.345215 10.492117 11.330530 5.168447 11.399910 10.634282 4.792009 4.423388 2.579476 3.115666 6.733657 2.536787 3.092822 1.774448 0.000000 7.900550 7.668191 6.953152 7.021124 9.262215 7.847195 9.738877 10.350988 11.221715 11.756723 6.724309 12.130805 5.293362 4.281047 2.839301 2.198368 1.106436 9.393972 7.820937 9.736850 9.192575 10.249358 10.372876 11.668124 11.362529 11.914980 12.532838 7.075715 13.161854 12.224806 5.208641 5.439328 4.813760 4.467514 7.365815 3.155316 2.614550 2.549609 3.108404 0.000000 7.677769 7.833224 7.505986 7.278166 9.200001 7.844327 9.403871 10.359536 10.888611 11.723099 6.696833 11.879263 5.299670 4.281382 2.844515 2.198729 1.106408 9.457017 8.052309 9.274607 8.786810 10.442426 10.278393 11.179312 11.130026 11.982418 12.536025 6.811575 12.907346 11.875216 5.523761 5.154952 4.467900 4.806318 7.224777 2.614694 3.172863 3.108395 2.546429 1.786348 0.000000 8.773560 7.985322 7.747908 7.600425 9.960453 8.672193 10.226817 11.207646 11.647570 12.516912 7.359178 12.725356 6.080153 4.775128 3.537041 2.202783 1.105325 10.028709 8.816552 10.269254 9.518537 11.227830 11.283101 11.971355 11.729584 12.629886 13.384610 7.471292 13.709119 12.858412 6.271824 6.223339 4.937982 4.924881 8.390670 3.815819 3.816187 2.526522 2.530273 1.786542 1.786753 0.000000 1.0078322 0.1690117 0.1625897 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10050 LenP2D= 31804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.11D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.115417864997 -789.252810086747 -0.137392221750 -789.391564206967 -0.138754120220 -786.863298087285 2.528266119682 -789.610487289310 -2.747189202026 -789.460513329813 0.149973959497 -789.619543023654 -0.159029693841 -789.680525171645 -0.060982147992 -789.683223441318 -0.002698269673 -789.684095344397 -0.000871903079 -789.684106055675 -0.000010711278 -789.684311520736 -0.000205465061 -789.684311581254 -0.000000060518 -789.684311385782 0.000000195473 -789.684311778667 -0.000000392886 -789.684311817194 -0.000000038527 -789.684311818181 -0.000000000987 -789.684311818374 -0.000000000192 -789.684311818382 -0.000000000008 -789.684311818 19 7.869941415060e+02 -4.466109380940e+03 1.577209277571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.60160693e-01 1.15187512e+00 -2.84260926e-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 8 8 8 7 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 0.012276271 0.012107559 -0.023274772 0.005135625 -0.058232610 -0.034997886 -0.008141587 -0.001385059 0.067459061 0.007228382 0.031425858 -0.025181379 0.002758223 0.006009411 -0.010158844 0.002213610 -0.006157587 0.020614386 0.003636337 -0.003337219 -0.005367707 0.001843302 0.003436743 0.001268313 0.002166131 -0.000759148 -0.001878509 0.002051607 -0.000007844 0.002473088 -0.015007823 0.011702714 -0.006663409 0.004599544 -0.001909985 -0.000762036 -0.003602021 0.010806088 0.004825262 0.004006082 0.000599755 -0.002025454 0.005268104 -0.005241482 -0.001279361 -0.000295967 0.004510736 0.001091442 -0.005812457 -0.001748622 -0.000996743 -0.004004770 -0.006371661 0.004523343 -0.005292324 -0.007064001 0.011644947 -0.001328350 0.007139829 -0.001095474 -0.007641761 -0.003981344 -0.001818215 -0.002875934 0.001823752 0.007635180 -0.003079686 0.005036557 -0.003731363 0.000982100 -0.002505997 -0.007097646 -0.000193126 -0.007442662 0.003525270 0.000517356 -0.007198751 0.004347526 0.005292888 0.003748577 0.003917732 0.004429449 -0.004340486 -0.002817679 0.007238653 -0.002978242 -0.001101208 0.000971777 0.006864652 -0.004256150 0.001814294 0.000120861 0.007267815 0.000942442 0.005916906 -0.006072574 0.000357450 -0.003580703 -0.007184983 0.001184245 -0.006621259 0.003781201 -0.010760612 0.012995281 0.001652131 -0.001349691 0.007079740 -0.004209725 -0.001247137 0.003275190 0.007356053 0.002216400 -0.006656748 0.003597819 0.001916975 -0.003579223 -0.006811757 -0.001512976 0.002810084 0.006460099 -0.001541259 0.006260517 -0.003711642 -0.007359766 -0.002570179 -0.000946152 0.067459061 0.010961681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.702312680906 -789.702345054586 -0.000032373679 -789.702344401105 0.000000653481 -789.702643278182 -0.000298877078 -789.702638085103 0.000005193079 -789.702643816397 -0.000005731295 -789.702643857133 -0.000000040736 -789.702643881690 -0.000000024557 -789.702643883244 -0.000000001554 -789.702643883393 -0.000000000149 -789.702643883368 0.000000000024 -789.702643883 11 7.857485900574e+02 -4.410683979591e+03 1.550398734266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804337 -18.803939 -18.780163 -14.204555 -9.972037 -9.965083 -9.917888 -9.905761 -9.902643 -9.896418 -9.893645 -9.887070 -9.886455 -9.885926 -9.885792 -9.884715 -9.883411 -1.110202 -0.956573 -0.948923 -0.778463 -0.750661 -0.725542 -0.690383 -0.672270 -0.663075 -0.620331 -0.611384 -0.560075 -0.545284 -0.527708 -0.522565 -0.515272 -0.502414 -0.481527 -0.474753 -0.453847 -0.443834 -0.429608 -0.424467 -0.401048 -0.394562 -0.387524 -0.381378 -0.380237 -0.376079 -0.362867 -0.356282 -0.339919 -0.333098 -0.327112 -0.320200 -0.318798 -0.301271 -0.299302 -0.294840 -0.292782 -0.290642 -0.283903 -0.282062 -0.272806 -0.268375 -0.261976 -0.254509 -0.252253 -0.240809 -0.234945 -0.127842 0.015647 0.053886 0.075139 0.079435 0.088969 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13235 0.85945 0.94396 0.92965 1.23024 1.00389 1.20154 0.45150 0.26471 0.43169 1.13277 0.85882 0.99189 0.93405 1.01926 0.98274 1.28106 0.35871 0.23277 0.40977 1.13276 0.85882 0.99006 0.93470 1.03008 1.35141 0.90487 0.36362 0.45490 0.20282 1.15975 0.83052 0.90594 0.61864 0.94322 0.98366 0.96068 0.30584 0.10706 0.06875 1.17432 0.81404 0.72191 0.57886 0.84760 0.89584 0.87826 -0.03942 0.08604 0.04892 1.17447 0.81392 0.73485 0.65988 0.89527 0.74018 0.89515 0.08734 0.04279 0.14641 1.17428 0.81422 0.72077 0.63886 0.88057 0.92156 0.86091 0.11957 0.20004 0.11778 1.17429 0.81419 0.72086 0.64555 0.85673 0.89771 0.90427 0.06539 0.17881 0.19650 1.17430 0.81424 0.72208 0.63213 0.85211 0.89026 0.91040 0.06141 0.16921 0.18151 1.17430 0.81424 0.72231 0.63011 0.87550 0.90618 0.87156 0.12378 0.18597 0.10291 1.17444 0.81379 0.74048 0.60377 0.90752 0.79356 0.86879 0.03913 0.02944 0.13375 1.17431 0.81428 0.72368 0.62118 0.89065 0.90070 0.86073 0.14288 0.17222 0.08442 1.17427 0.81416 0.72132 0.65310 0.84508 0.88758 0.93566 0.05269 0.17648 0.21224 1.17428 0.81421 0.72197 0.63399 0.85435 0.88495 0.92090 0.03726 0.13901 0.19290 1.17431 0.81424 0.72458 0.61647 0.85805 0.87862 0.91437 0.03862 0.14152 0.18996 1.17430 0.81428 0.72412 0.61000 0.85229 0.88200 0.91665 0.04871 0.14255 0.19472 1.17426 0.81436 0.72478 0.68540 0.88277 0.90032 0.91683 0.16647 0.20004 0.23047 0.51422 0.25654 0.51289 0.24609 0.51109 0.25990 0.51765 0.28558 0.51530 0.29454 0.51172 0.26283 0.51494 0.28669 0.51329 0.29125 0.51346 0.29261 0.51507 0.28668 0.51172 0.21003 0.51525 0.28534 0.51320 0.29533 0.51045 0.25592 0.50983 0.26636 0.51279 0.28625 0.51300 0.26910 0.48867 0.15858 0.51351 0.29857 0.51336 0.29336 0.51381 0.28457 0.51398 0.28882 0.51081 0.27839 0.51094 0.27965 0.51114 0.26981 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 O O O N 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 -0.448976 -0.201849 -0.224042 0.115940 -0.006363 -0.190261 -0.448549 -0.454305 -0.407646 -0.406850 -0.104681 -0.385050 -0.472593 -0.373813 -0.350728 -0.359640 -0.695705 0.229242 0.241021 0.229014 0.196769 0.190163 0.225450 0.198362 0.195452 0.193928 0.198251 0.278255 0.199404 0.191472 0.233628 0.223810 0.200962 0.217900 0.352744 0.187921 0.193281 0.201624 0.197199 0.210797 0.209410 0.219050 0.00000 -3.30047955e-01 1.23366635e+00 -4.12217158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8389 3.1357 -1.0478 3.4109 -99.4683 -111.3036 -110.4856 -3.3601 2.5717 6.3045 7.6175 -4.2178 -3.3998 -3.3601 2.5717 6.3045 17.8828 29.2419 -26.1601 4.5683 -9.8165 -3.0438 10.6105 6.9932 -3.1556 -1.1335 -7993.9965 -804.1180 -715.5430 69.8894 7.4400 8.9600 58.5236 22.6815 61.7062 -1473.6570 -1443.6323 -253.4591 13.8133 11.4162 0.8131 0 -789.7026439 7.631E-9 9.865E-6 5.6634615,-3.1358081,-2.5276534,-2.4981167,1.9119611,4.68722 C01 [X(C13H25N1O3)] -0.330048 1.2336663 -0.4122172 @ -0.000002255 -0.000019630 0.000008527 0.000005765 -0.000038482 -0.000011369 0.000004117 -0.000004948 -0.000027089 -0.000013109 0.000056836 0.000055019 0.000012681 -0.000000426 0.000006043 -0.000002925 0.000030548 -0.000009872 0.000000955 -0.000004118 -0.000000323 -0.000012706 0.000000646 -0.000000545 0.000001035 -0.000005000 0.000004676 0.000003034 -0.000003497 -0.000000236 0.000003903 -0.000010549 -0.000006262 -0.000002569 0.000002066 0.000004762 -0.000013704 -0.000002887 -0.000001711 0.000009056 0.000003286 -0.000000577 -0.000006146 0.000001686 -0.000003901 0.000002360 -0.000000838 -0.000004432 -0.000002744 -0.000001102 -0.000001168 -0.000004200 0.000001620 0.000004616 0.000000168 0.000002564 -0.000001562 0.000000955 -0.000004584 0.000000622 0.000002514 -0.000002889 0.000003402 0.000000860 0.000005267 -0.000000161 0.000000114 0.000002197 -0.000002172 0.000002654 -0.000005662 0.000005054 0.000000315 -0.000000652 0.000006703 -0.000001421 0.000005037 0.000005465 -0.000001751 0.000004780 0.000001265 0.000003284 -0.000000642 0.000004674 0.000000958 -0.000004183 0.000006169 0.000001361 -0.000005680 0.000001264 0.000001805 0.000003158 -0.000003333 0.000000513 0.000000567 -0.000003721 -0.000001855 -0.000003001 0.000001293 -0.000001367 0.000002853 0.000000904 0.000002509 0.000000014 -0.000008320 0.000002791 -0.000003210 -0.000006400 -0.000000326 0.000002604 -0.000006465 0.000001499 0.000002176 0.000000393 -0.000000617 -0.000003657 -0.000000282 -0.000001062 -0.000000669 -0.000007435 0.000001901 -0.000000752 -0.000005953 0.000001649 -0.000000845 -0.000007562 218.1439999999999 AuxInfo=1/0/N:17,16,15,12,14,9,10,7,8,13,5,11,6,4,1,2,3/E:(6,7)(8,9)(16,17)/CRV:16.1,17.1/rA:42OO1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s5;s7;s8;s4s6;s9s10;s11;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178511 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,15,12,14,9,10,7,8,13,5,11,6,4,1,2,3/E:(6,7)(8,9)(16,17)/CRV:16.1,17.1/rA:42OO1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s5;s7;s8;s4s6;s9s10;s11;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9116.inp" -scrdir="/scratch/" chk=000178511-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178511 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 16 16 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000536 0.000099 0.072930 0.026461 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.548147e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.8340084999 220 508 220 67 67 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 42 42 42 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 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,12,14,9,10,7,8,13,5,11,6,4,1,2,3/E:(6,7)(8,9)(16,17)/CRV:16.1,17.1/rA:42OO1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s5;s7;s8;s4s6;s9s10;s11;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691648 0.000000 4.274832 2.281918 0.000000 3.791361 1.287436 1.290341 0.000000 2.437517 3.545158 3.700815 3.088486 0.000000 1.471123 3.418031 2.970422 2.496583 1.545500 0.000000 2.915075 4.026762 4.845156 3.913800 1.551920 2.586305 0.000000 3.003904 4.928370 4.664707 4.377189 1.551952 2.537112 2.551527 0.000000 4.339179 4.880999 5.903551 5.025327 2.558997 3.950965 1.547942 2.975737 0.000000 4.402093 5.650504 5.760046 5.397073 2.566095 3.923011 2.988488 1.546376 2.547234 0.000000 2.477896 2.419890 2.410742 1.529390 2.611775 1.569433 3.202786 3.957060 4.613547 5.168060 0.000000 4.682128 5.963971 6.551675 5.906608 3.001362 4.436251 2.560099 2.552238 1.546719 1.546575 5.488732 0.000000 2.926061 3.497832 2.933438 2.508298 3.978249 2.596538 4.544293 5.132622 6.034932 6.490866 1.541137 6.849274 0.000000 4.396910 3.634021 3.475723 3.014056 5.200049 3.989980 5.589242 6.498120 7.012376 7.756890 2.590070 8.019714 1.545169 0.000000 5.278120 5.153646 4.693697 4.467796 6.513597 5.160591 6.908066 7.696171 8.387595 9.047919 3.955506 9.331861 2.564818 1.545311 0.000000 6.731943 5.859063 5.674633 5.430715 7.773670 6.521251 8.071583 9.049476 9.487647 10.332168 5.167030 10.554072 3.951540 2.578501 1.545582 0.000000 7.771810 7.369396 6.984942 6.854999 9.076636 7.734195 9.390454 10.269160 10.850437 11.618782 6.498612 11.860975 5.138928 3.956969 2.574165 1.543873 0.000000 3.384029 2.869472 3.228108 2.652363 1.112318 2.154730 2.170503 2.166020 2.798494 2.802375 2.765291 3.368065 4.243008 5.267077 6.687406 7.827657 9.210743 0.000000 2.130570 3.737847 2.576796 2.628870 2.178411 1.112520 3.532247 2.687693 4.733147 4.146133 2.168284 4.990083 2.865466 4.268023 5.324852 6.711271 7.859488 2.517908 0.000000 2.533074 4.870557 5.476811 4.585923 2.175994 2.803095 1.106837 2.827811 2.188095 3.402713 3.556145 2.845631 4.641675 5.779616 6.939223 8.174836 9.386609 3.081384 3.787859 0.000000 3.282863 3.447813 4.679233 3.552170 2.201812 2.849498 1.107402 3.518665 2.177592 3.989259 2.875972 3.510051 4.199735 4.989543 6.356319 7.383057 8.750657 2.506907 3.876726 1.781538 0.000000 3.397011 5.056118 4.333302 4.362161 2.189920 2.750175 3.512292 1.109171 3.979561 2.187692 4.164199 3.512242 5.209271 6.588136 7.728955 9.096670 10.278860 2.491306 2.429851 3.836681 4.362276 0.000000 2.637482 5.666433 5.312400 5.002380 2.174229 2.755449 2.823487 1.107503 3.387741 2.184787 4.272464 2.834811 5.240313 6.694696 7.753398 9.177554 10.298757 3.077195 2.982204 2.648795 3.839908 1.783821 0.000000 4.953601 5.538407 6.780506 5.790428 3.516010 4.762636 2.185372 3.981306 1.107326 3.510294 5.270058 2.191679 6.618095 7.492577 8.831306 9.862906 11.209521 3.807392 5.649795 2.508043 2.506093 5.028817 4.215293 0.000000 4.969667 4.445546 5.669643 4.811357 2.837478 4.272082 2.182195 3.387810 1.109874 2.825086 4.738723 2.179635 6.248621 7.091694 8.553155 9.557182 10.989036 2.621048 4.952496 3.098401 2.487296 4.210645 4.069067 1.779367 0.000000 5.029306 5.312799 5.516828 5.216509 2.847041 4.248012 3.402504 2.182061 2.826813 1.109956 5.303818 2.179772 6.710151 7.859983 9.229785 10.431510 11.780911 2.628544 4.373545 4.084290 4.222745 2.498282 3.097077 3.836499 2.651537 0.000000 5.043414 6.672145 6.563456 6.334610 3.522416 4.719380 3.992691 2.186436 3.511241 1.107326 6.083919 2.193145 7.315305 8.653868 9.879793 11.217347 12.453425 3.810928 4.792496 4.229208 5.037551 2.523752 2.506179 4.357405 3.836968 1.779696 0.000000 2.856341 2.419358 3.264276 2.099990 2.790518 2.217190 2.815521 4.285653 4.193034 5.294992 1.102442 5.307534 2.189145 2.838229 4.248034 5.298122 6.681812 2.955952 3.089824 3.185616 2.160102 4.730038 4.580971 4.662922 4.327904 5.444320 6.292413 0.000000 5.788765 6.693853 7.409122 6.771798 4.006290 5.490063 3.519920 3.514350 2.191514 2.192458 6.480593 1.107304 7.885927 9.002376 10.353288 11.532478 12.871124 4.190994 6.004854 3.854524 4.347105 4.355032 3.846269 2.533950 2.501668 2.501675 2.539118 6.250050 0.000000 4.519661 6.628631 7.094950 6.440549 3.409503 4.628977 2.836130 2.829675 2.180162 2.179796 5.778666 1.109751 6.997974 8.242745 9.447618 10.728905 11.955446 4.052995 5.229009 2.672684 3.837608 3.839724 2.661426 2.504291 3.092628 3.092453 2.503900 5.591988 1.781658 0.000000 3.167597 3.974943 2.704049 2.789502 4.274036 2.787638 5.137851 5.191936 6.592597 6.636774 2.174589 7.219583 1.108211 2.184478 2.825871 4.258701 5.288006 4.507459 2.613943 5.240752 4.971745 5.041560 5.296487 7.292202 6.790210 6.837674 7.356437 3.096543 8.265702 7.372032 0.000000 2.557142 4.359155 3.954689 3.444991 4.193278 2.813919 4.531478 5.251139 6.075989 6.630901 2.138396 6.846749 1.106922 2.173025 2.769924 4.219884 5.228960 4.705042 3.261921 4.365369 4.242957 5.459195 5.134972 6.548297 6.470844 7.017617 7.408235 2.496745 7.917094 6.823271 1.792897 0.000000 4.633484 3.582689 4.079746 3.300142 5.283106 4.282306 5.370258 6.700905 6.733594 7.836205 2.794967 7.892658 2.183320 1.109437 2.180828 2.812814 4.248394 5.349835 4.797264 5.563524 4.601106 6.955605 6.901884 7.071210 6.805926 7.942402 8.799337 2.591436 8.831495 8.116109 3.099419 2.540258 0.000000 5.013950 3.203045 2.956182 2.694828 5.405341 4.306506 5.946803 6.705987 7.267484 7.901820 2.873735 8.278333 2.186849 1.108133 2.175369 2.799054 4.240207 5.249375 4.420702 6.315351 5.339830 6.682934 7.061769 7.826153 7.184960 7.853803 8.812201 3.227291 9.210008 8.632973 2.520692 3.093241 1.778224 0.000000 0.989398 5.171705 4.377770 4.114206 3.266148 2.027425 3.896861 3.678436 5.315181 5.159578 2.833017 5.577734 2.783605 4.286096 4.923187 6.441901 7.343492 4.120867 2.268848 3.501757 4.209742 3.836099 3.246682 5.941090 5.918863 5.776183 5.696988 3.412450 6.683483 5.375160 2.765307 2.319658 4.707215 4.943955 0.000000 5.072609 5.759871 5.389420 5.044961 6.630547 5.262452 6.877866 7.760722 8.393142 9.130459 4.213785 9.307658 2.795669 2.182867 1.110346 2.179978 2.797564 6.973256 5.542727 6.736155 6.361911 7.888324 7.668343 8.752908 8.692827 9.437249 9.931470 4.397825 10.353378 9.296910 3.168824 2.540306 2.534744 3.093518 4.672854 0.000000 5.409546 5.526048 4.589808 4.663774 6.716462 5.269918 7.326047 7.751910 8.816421 9.173955 4.256832 9.624648 2.789098 2.181007 1.110086 2.178388 2.802750 6.885590 5.207387 7.358010 6.905819 7.635548 7.798843 9.363232 8.982609 9.350578 9.929365 4.792126 10.666027 9.738751 2.594271 3.083617 3.096433 2.531989 4.898001 1.777645 0.000000 7.144517 5.599321 5.365987 5.255779 7.906774 6.713575 8.319068 9.192969 9.673632 10.434817 5.310590 10.746506 4.239644 2.806316 2.177842 1.108809 2.181704 7.810221 6.802138 8.557873 7.621391 9.157797 9.441705 10.115485 9.622709 10.420346 11.332713 5.513872 11.690004 11.026092 4.434462 4.756070 3.140189 2.569860 6.890863 3.093339 2.527950 0.000000 6.892251 5.819612 6.056996 5.588648 7.829006 6.704304 7.922084 9.196699 9.283434 10.391830 5.270833 10.458612 4.241339 2.801983 2.178701 1.109080 2.181778 7.880945 7.059161 8.026178 7.125966 9.366050 9.332103 9.547346 9.345215 10.492117 11.330530 5.168447 11.399910 10.634282 4.792009 4.423388 2.579476 3.115667 6.733657 2.536787 3.092822 1.774447 0.000000 7.900550 7.668191 6.953151 7.021124 9.262215 7.847195 9.738878 10.350988 11.221714 11.756723 6.724308 12.130805 5.293362 4.281046 2.839301 2.198367 1.106436 9.393971 7.820937 9.736851 9.192574 10.249358 10.372876 11.668124 11.362529 11.914979 12.532839 7.075715 13.161854 12.224806 5.208641 5.439328 4.813760 4.467514 7.365815 3.155316 2.614550 2.549609 3.108404 0.000000 7.677768 7.833224 7.505985 7.278166 9.200001 7.844327 9.403871 10.359537 10.888611 11.723099 6.696832 11.879263 5.299670 4.281382 2.844515 2.198729 1.106409 9.457017 8.052309 9.274607 8.786810 10.442426 10.278394 11.179312 11.130026 11.982418 12.536025 6.811575 12.907345 11.875216 5.523761 5.154952 4.467900 4.806319 7.224777 2.614694 3.172863 3.108396 2.546430 1.786348 0.000000 8.773560 7.985323 7.747908 7.600426 9.960453 8.672193 10.226818 11.207647 11.647569 12.516912 7.359178 12.725356 6.080153 4.775128 3.537041 2.202783 1.105325 10.028709 8.816552 10.269255 9.518537 11.227830 11.283102 11.971355 11.729585 12.629887 13.384611 7.471293 13.709119 12.858412 6.271824 6.223340 4.937982 4.924882 8.390671 3.815819 3.816187 2.526522 2.530273 1.786542 1.786754 0.000000 C13H25NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,12,14,9,10,7,8,13,5,11,6,4,1,2,3/E:(6,7)(8,9)(16,17)/CRV:16.1,17.1/rA:42OO1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s5;s7;s8;s4s6;s9s10;s11;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0078322 0.1690117 0.1625897 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= 11628 NPrTT= 57723 LenC2= 10050 LenP2D= 31804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.11D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.137226760279 -789.255897341930 -0.118670581650 -789.319259209753 -0.063361867823 -787.044088918361 2.275170291392 -789.649414655324 -2.605325736963 -789.537217751219 0.112196904106 -789.639528254294 -0.102310503075 -789.695748965852 -0.056220711558 -789.700665860564 -0.004916894713 -789.702531895327 -0.001866034763 -789.702551672348 -0.000019777021 -789.702553764243 -0.000002091895 -789.702528043620 0.000025720623 -789.702528119750 -0.000000076130 -789.702527969853 0.000000149897 -789.702528151310 -0.000000181457 -789.702528210377 -0.000000059067 -789.702528210842 -0.000000000465 -789.702528210853 -0.000000000011 -789.702528210852 0.000000000001 -789.702528211 20 7.857490516180e+02 -4.410684405991e+03 1.550398817662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909269. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.30D+02 9.61D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 5.99D+01 2.15D+00. 126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.68D-01 7.45D-02. 125 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 9.69D-05 8.76D-04. 58 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.91D-09 9.35D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.62D-13 7.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 564 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.394 0.717 141.092 3.741 4.390 142.446 231.220 -1.284 262.985 19.463 17.142 301.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2926.400S 2017-09-13T16:26:28.000+02:00 -18.80434 -18.80395 -18.78016 -14.20457 -9.97203 -9.96508 -9.91788 -9.90575 -9.90264 -9.89641 -9.89364 -9.88706 -9.88645 -9.88592 -9.88578 -9.88471 -9.88341 -1.11021 -0.95658 -0.94892 -0.77846 -0.75065 -0.72554 -0.69038 -0.67227 -0.66307 -0.62033 -0.61138 -0.56008 -0.54528 -0.52771 -0.52256 -0.51527 -0.50241 -0.48153 -0.47476 -0.45385 -0.44384 -0.42960 -0.42445 -0.40104 -0.39456 -0.38752 -0.38138 -0.38024 -0.37608 -0.36286 -0.35628 -0.33992 -0.33310 -0.32711 -0.32020 -0.31880 -0.30127 -0.29930 -0.29484 -0.29278 -0.29064 -0.28390 -0.28206 -0.27281 -0.26838 -0.26198 -0.25451 -0.25225 -0.24081 -0.23495 -0.12785 0.01565 0.05388 0.07514 0.07944 0.08897 0.09028 0.09615 0.10323 0.10721 0.11102 0.11645 0.12228 0.12770 0.13256 0.13590 0.14026 0.14867 0.14970 0.15680 0.15993 0.16590 0.16766 0.17411 0.17732 0.18337 0.18707 0.18799 0.19327 0.20036 0.20296 0.20374 0.20772 0.21374 0.21737 0.22253 0.22780 0.23207 0.23496 0.24357 0.25292 0.25659 0.26680 0.26894 0.27778 0.29381 0.30101 0.30269 0.31016 0.31246 0.31824 0.32356 0.33621 0.34094 0.34326 0.35307 0.37104 0.37605 0.37844 0.39211 0.39411 0.40353 0.40969 0.43221 0.43305 0.45558 0.46480 0.47309 0.48104 0.48855 0.49014 0.49542 0.50545 0.51384 0.51745 0.53825 0.54155 0.55854 0.56691 0.57533 0.60484 0.62902 0.64987 0.69077 0.71022 0.71451 0.72780 0.74903 0.75293 0.77321 0.78570 0.79671 0.83934 0.84878 0.86624 0.89140 0.91499 0.93089 0.94400 0.95166 0.95975 0.97760 0.98045 0.99654 0.99950 1.01541 1.02655 1.03233 1.07770 1.07979 1.09061 1.09524 1.11085 1.12185 1.13410 1.14935 1.15032 1.15940 1.16367 1.18132 1.18845 1.20209 1.22088 1.23826 1.27027 1.28288 1.31316 1.32197 1.37397 1.40509 1.45318 1.46734 1.59322 1.63446 1.70528 1.73003 22.44467 22.51288 22.55798 22.58277 22.60609 22.61895 22.63814 22.65259 22.66835 22.67718 22.67776 22.69550 22.70265 31.26995 41.45820 41.51187 41.54018 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 O O O N 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 -0.449006 -0.201848 -0.223987 0.115898 -0.006225 -0.190080 -0.448535 -0.454203 -0.407528 -0.406794 -0.104977 -0.385141 -0.472352 -0.373843 -0.350669 -0.359650 -0.695725 0.229183 0.241020 0.228939 0.196757 0.190145 0.225386 0.198339 0.195405 0.193885 0.198235 0.278309 0.199426 0.191471 0.233576 0.223754 0.200937 0.217886 0.352741 0.187913 0.193263 0.201630 0.197193 0.210799 0.209417 0.219054 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 O O O N C C C C C C C C C C C C C -0.096264 -0.201848 -0.223987 0.115898 0.222959 0.050940 -0.022839 -0.038673 -0.013784 -0.014674 0.173332 0.005756 -0.015022 0.044980 0.030507 0.039173 -0.056454 0.00000 -3.33599804e-01 -1.28811736e+00 -1.73375835e-01 1.87393662e+02 7.16903695e-01 1.41091683e+02 3.74104352e+00 4.38989428e+00 1.42446286e+02 -20.3490 -12.1704 -5.0868 -0.0008 -0.0005 0.0003 12.8480 31.7317 39.5997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.4515 30.8913 39.5889 43.5799 54.4036 63.3899 90.3829 113.7358 128.5375 145.5128 159.3393 186.8776 202.0288 214.6254 233.3321 259.2418 277.2335 291.4381 307.1717 341.5121 368.0227 393.3155 424.5581 443.5492 486.9832 492.0568 517.6060 632.0765 664.0984 678.0648 728.9636 758.4430 773.7466 784.3532 801.7907 842.2023 862.6090 865.5556 887.5285 893.5120 910.7103 939.8609 959.3074 963.8215 1001.0387 1010.4116 1039.4922 1050.5411 1054.4401 1065.7608 1074.1563 1078.6136 1087.2326 1113.0289 1115.2378 1129.2960 1136.8505 1170.2271 1189.0200 1199.8461 1217.0274 1234.1463 1245.2012 1248.6699 1256.0602 1260.1081 1269.7257 1283.6030 1292.9475 1294.5626 1299.5005 1311.5477 1319.7489 1325.8443 1334.1427 1336.0964 1341.7224 1345.4439 1349.9672 1359.0482 1365.8404 1381.2278 1391.0413 1417.6058 1453.7579 1461.1953 1461.8813 1463.2420 1464.3593 1468.6567 1469.3592 1477.4300 1478.2055 1478.6987 1487.5219 2950.5124 2953.5462 2961.8520 2963.9693 2965.7571 2966.3163 2967.6025 2971.5907 2971.9887 2973.3271 2981.8489 2982.1528 2994.4316 3017.0444 3023.0528 3028.0354 3032.2886 3032.4541 3039.8213 3050.0321 3052.5667 3069.9494 3073.5302 3077.6927 3580.1867 4.4196 3.3367 5.8971 5.0009 1.9164 3.6195 3.4138 3.0619 1.8704 3.0217 4.7126 3.9087 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