Gaussian 09 GINC-KIMIK2124 CBGUSER 000050795 EM64L-G09RevD.01 16-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 264.1940999999998 0 1 AuxInfo=1/0/N:14,10,11,13,12,9,7,17,18,19,20,6,8,16,21,15,5,4,3,2,1/E:(2,3)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s7;s5;s5;s9;s12;s13;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20454.inp" -scrdir="/scratch/" chk=000050795.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 000050795 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 8 15 15 5 6 24 21 48 49 8 10 11 7 22 23 9 25 26 27 28 12 29 30 31 32 33 34 35 36 13 37 38 14 39 40 41 42 43 16 17 18 19 44 20 45 21 46 21 47 1.4227 1.3613 1.2212 1.4558 1.4592 1.0199 1.4104 1.0113 1.0113 1.5394 1.5348 1.5359 1.5283 1.0939 1.0941 1.5318 1.0978 1.0978 1.099 1.0971 1.5304 1.0971 1.0972 1.0964 1.0968 1.0956 1.0948 1.0965 1.0973 1.5293 1.0967 1.0967 1.5204 1.0963 1.0962 1.0946 1.0945 1.0946 1.4848 1.3949 1.3949 1.3947 1.0867 1.3948 1.0861 1.3949 1.0871 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 8 5 5 6 21 21 48 3 3 3 8 8 10 3 3 3 7 7 22 6 6 6 9 9 25 1 1 1 5 5 27 7 7 7 12 12 29 5 5 5 31 31 32 5 5 5 34 34 35 9 9 9 13 13 37 12 12 12 14 14 39 13 13 13 41 41 42 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 1 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 6 24 24 48 49 49 8 10 11 10 11 11 7 22 23 22 23 23 9 25 26 25 26 26 5 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 2 16 16 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 19 20 20 116.0097 110.8552 110.3274 109.5893 120.0362 120.0292 119.9339 107.9115 108.135 109.102 111.2905 110.8416 109.484 110.1534 112.5513 112.342 106.2999 106.7132 108.4396 113.2791 109.5031 109.493 108.9044 108.7268 106.7211 111.9365 106.9646 107.8222 109.9123 111.492 108.5446 113.4265 109.1841 108.863 109.1328 109.259 106.7602 111.2756 111.3143 111.7224 107.6237 107.7312 106.9511 113.5998 111.7936 110.0617 108.447 105.7528 106.7966 111.2076 109.4314 109.5565 109.848 109.5344 107.1746 111.4947 109.8586 109.873 109.0881 109.1981 107.2262 110.9996 110.264 110.9895 108.0832 108.3071 108.0918 126.0171 110.7212 123.2616 120.0077 119.9904 120.0019 120.0023 121.1336 118.864 119.999 122.4775 117.5235 119.9995 119.3199 120.6805 119.9966 119.3373 120.666 120.0132 119.9862 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 6 6 6 24 24 24 5 5 5 24 24 24 48 48 49 49 3 3 3 10 10 10 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 8 8 8 10 10 10 3 3 3 22 22 22 23 23 23 6 6 6 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 9 9 9 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 1 1 2 2 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47 1 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 15 15 5 5 5 5 5 5 6 6 6 6 6 6 21 21 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 27 28 2 16 8 10 11 8 10 11 7 22 23 7 22 23 19 20 19 20 1 27 28 1 27 28 1 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 25 26 9 25 26 9 25 26 12 29 30 12 29 30 12 29 30 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 4 20 4 20 4 19 4 19 179.9958 59.5498 -57.0237 0.0079 -179.9363 -59.2306 -179.7212 61.2756 179.1859 58.6953 -60.3079 179.569 61.1362 -61.6126 -58.4152 -176.8479 60.4032 -179.8727 0.1879 -0.1814 179.8792 -159.1401 -40.4257 79.9836 -40.6489 78.0655 -161.5252 81.4507 -159.835 -39.4256 62.6485 -57.3973 -176.8911 -55.7083 -175.7542 64.7521 -178.5907 61.3635 -58.1303 -73.1258 50.0063 168.5181 45.566 168.6981 -72.79 168.7144 -68.1534 50.3584 179.7372 -58.4899 58.1998 -58.0577 63.7151 -179.5952 57.5298 179.3027 -64.0076 -178.9262 -56.9912 59.2098 58.9664 -179.0985 -62.8976 -56.9598 64.9752 -178.8238 -177.0524 61.4091 -55.8235 60.9841 -60.5545 -177.7871 -55.4094 -176.9479 65.8195 -178.7064 -57.6474 60.086 -57.4113 63.6477 -178.6188 60.0518 -178.8892 -61.1558 60.3012 -179.9542 -60.2053 -61.2062 58.5384 178.2873 -178.099 -58.3544 61.3945 179.9435 -0.0787 -0.0026 179.9753 179.9821 -0.0038 0.0042 -179.9817 -179.9873 -0.0208 -0.0095 179.9571 0.0007 -179.9816 179.9869 0.0046 0.0098 179.9744 -179.9584 0.0063 -179.9397 -0.0003 0.0424 179.9817 179.9345 -0.0049 -0.0297 -179.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 12708 LenP2D= 38985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.48D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00231 0.00288 0.00301 0.00362 0.00372 0.00376 0.00390 0.00495 0.00560 0.00646 0.00982 0.01544 0.01552 0.01794 0.01912 0.01979 0.02150 0.02152 0.02156 0.02160 0.02163 0.02175 0.02205 0.02465 0.03466 0.03483 0.03523 0.03553 0.04456 0.04796 0.04808 0.04814 0.04869 0.05092 0.05414 0.05428 0.05538 0.05543 0.05570 0.05585 0.05619 0.05653 0.05922 0.06070 0.06347 0.06906 0.08370 0.08436 0.08445 0.08457 0.09242 0.11525 0.12216 0.12248 0.12279 0.12298 0.12693 0.12812 0.14368 0.14642 0.15459 0.15675 0.15846 0.15970 0.15993 0.15996 0.16000 0.16001 0.16005 0.16020 0.16043 0.16069 0.16156 0.16223 0.16429 0.16522 0.20640 0.21856 0.21909 0.21913 0.22017 0.22270 0.22403 0.22986 0.24064 0.24671 0.25019 0.25061 0.25773 0.27582 0.27792 0.29213 0.29339 0.29424 0.29538 0.29987 0.30116 0.30725 0.31331 0.33778 0.33841 0.33914 0.33951 0.33962 0.34017 0.34026 0.34052 0.34057 0.34076 0.34083 0.34107 0.34135 0.34227 0.34253 0.34262 0.34284 0.34296 0.34325 0.34592 0.34841 0.35155 0.35179 0.35262 0.35336 0.36730 0.36993 0.37424 0.41968 0.42283 0.42791 0.43275 0.44354 0.45622 0.45758 0.45836 0.46478 0.46520 0.46670 0.49828 1.08652 RFO step: Lambda=-1.71496250D-08. 1 2 0.00125059 0.00000047 0.00000023 0.00000008 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 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.81040 2.66108 2.38071 2.82408 2.79791 1.94425 2.62807 1.92005 1.92011 2.93850 2.92211 2.93604 2.91425 2.09152 2.11201 2.91996 2.09255 2.10072 2.08225 2.08514 2.92012 2.09831 2.09806 2.08951 2.09194 2.08475 2.08616 2.09024 2.08704 2.92135 2.09854 2.09777 2.91789 2.09631 2.09618 2.09120 2.08942 2.09099 2.79691 2.68707 2.68674 2.64849 2.06962 2.65102 2.06655 2.70006 2.07259 2.69978 2.07279 2.04719 2.08227 1.94097 1.94380 2.11051 2.10951 2.06315 1.83619 1.87492 1.99179 1.90892 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0.00001 -0.00004 0.00000 0.00001 -0.00004 0.00001 -0.00003 -0.00015 0.00003 -0.00006 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00009 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00004 -0.00006 -0.00007 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00003 0.00001 0.00004 0.00006 -0.00006 0.00004 -0.00004 -0.00005 0.00004 0.00003 0.00014 -0.00014 -0.00008 0.00003 -0.00004 -0.00002 0.00006 -0.00002 0.00003 -0.00001 -0.00003 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00004 0.00004 0.00005 -0.00004 -0.00006 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00006 0.00000 0.00002 -0.00006 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00029 0.00043 0.00031 -0.00007 -0.00004 0.00013 0.00017 0.00017 0.00025 0.00029 0.00029 0.00006 0.00000 0.00000 -0.00006 -0.00012 -0.00011 0.00019 0.00014 0.00007 0.00002 0.00042 0.00039 0.00027 0.00038 0.00034 0.00023 0.00037 0.00034 0.00022 0.00022 0.00023 0.00021 0.00021 0.00023 0.00021 0.00023 0.00024 0.00022 -0.00023 -0.00016 -0.00023 -0.00017 -0.00010 -0.00017 -0.00020 -0.00014 -0.00021 -0.00074 -0.00062 -0.00068 -0.00073 -0.00061 -0.00066 -0.00070 -0.00058 -0.00063 0.00008 0.00001 0.00003 -0.00005 -0.00012 -0.00011 0.00001 -0.00006 -0.00005 -0.00063 -0.00062 -0.00059 -0.00057 -0.00056 -0.00052 -0.00056 -0.00055 -0.00052 0.00019 0.00017 0.00016 0.00017 0.00014 0.00014 0.00015 0.00012 0.00012 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00024 0.00020 0.00027 0.00023 -0.00005 -0.00008 -0.00001 -0.00004 0.00002 -0.00003 -0.00002 -0.00008 0.00002 -0.00002 0.00005 0.00001 0.00005 0.00002 0.00010 0.00007 -0.00004 0.00001 0.00000 0.00005 0.00000 -0.00005 0.00004 -0.00001 2.81025 2.66111 2.38065 2.82404 2.79795 1.94427 2.62806 1.92006 1.92011 2.93859 2.92213 2.93608 2.91425 2.09149 2.11200 2.91996 2.09255 2.10073 2.08224 2.08513 2.92013 2.09831 2.09806 2.08952 2.09194 2.08475 2.08616 2.09023 2.08707 2.92135 2.09855 2.09778 2.91789 2.09632 2.09618 2.09121 2.08943 2.09099 2.79688 2.68707 2.68674 2.64850 2.06963 2.65103 2.06655 2.70008 2.07259 2.69979 2.07280 2.04722 2.08232 1.94091 1.94373 2.11052 2.10952 2.06314 1.83622 1.87489 1.99182 1.90888 1.93269 1.91616 1.92771 1.89896 1.97620 1.90177 1.90113 1.85561 1.97097 1.89521 1.90749 1.92352 1.90543 1.85773 1.94338 1.84577 1.89356 1.91139 1.94010 1.92745 1.97508 1.91158 1.90683 1.90673 1.90581 1.85387 1.92526 1.93460 1.92547 1.89440 1.89432 1.88875 1.94868 1.92301 1.92814 1.89580 1.87900 1.88750 1.97700 1.90900 1.90786 1.90588 1.90614 1.85391 1.97222 1.90506 1.90429 1.91251 1.91193 1.85407 1.93717 1.94696 1.93646 1.88131 1.87776 1.88140 2.14345 1.95282 2.18690 2.06885 2.14198 2.07235 2.11153 2.06476 2.10689 2.10795 2.07521 2.10002 2.09961 2.09634 2.08723 2.10223 2.09482 2.08613 2.10492 2.10556 2.07270 -1.89973 2.30867 0.24077 -0.00235 -3.13978 -1.39641 2.85418 0.72561 2.58716 0.55457 -1.57400 2.98696 0.90024 -1.15886 -0.99785 -3.08457 1.13952 -3.13987 0.00141 -0.00295 3.13834 3.12447 -1.12360 1.01097 -1.14952 0.88559 3.02016 0.96439 2.99950 -1.14912 0.87938 -1.21932 2.97209 -1.10486 3.07963 0.98785 3.05442 0.95572 -1.13606 -1.09997 1.00825 3.09275 0.96790 3.07611 -1.12257 3.07750 -1.09747 0.98704 3.12311 -1.02123 0.99857 -1.07506 1.06379 3.08359 0.94236 3.08120 -1.18218 3.13522 -1.01602 1.00790 1.01227 -3.13897 -1.11505 -1.02227 1.10968 3.13360 -3.13598 1.01692 -1.00618 1.01256 -1.11773 -3.14083 -1.00808 -3.13837 1.12172 3.13791 -1.01260 1.00651 -1.01325 1.11943 3.13854 1.00715 3.13983 -1.12425 1.04445 -3.14039 -1.04242 -1.08405 1.01429 3.11226 -3.11163 -1.01329 1.08468 -3.13653 0.00557 0.00934 -3.13174 3.14139 -0.00053 -0.00069 3.14058 3.14133 0.00403 0.00025 -3.13705 0.00037 3.14122 -3.14088 -0.00004 0.00050 -3.14004 3.13774 -0.00281 -3.14151 0.00038 0.00082 -3.14047 3.14108 -0.00082 -0.00156 3.13973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.005213 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.060147e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 8 15 15 5 6 24 21 48 49 8 10 11 7 22 23 9 25 26 27 28 12 29 30 31 32 33 34 35 36 13 37 38 14 39 40 41 42 43 16 17 18 19 44 20 45 21 46 21 47 1.4872 1.4082 1.2598 1.4944 1.4806 1.0289 1.3907 1.016 1.0161 1.555 1.5463 1.5537 1.5422 1.1068 1.1176 1.5452 1.1073 1.1117 1.1019 1.1034 1.5453 1.1104 1.1102 1.1057 1.107 1.1032 1.1039 1.1061 1.1044 1.5459 1.1105 1.1101 1.5441 1.1093 1.1092 1.1066 1.1057 1.1065 1.4801 1.4219 1.4218 1.4015 1.0952 1.4029 1.0936 1.4288 1.0968 1.4287 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 8 5 5 6 21 21 48 3 3 3 8 8 10 3 3 3 7 7 22 6 6 6 9 9 25 1 1 1 5 5 27 7 7 7 12 12 29 5 5 5 31 31 32 5 5 5 34 34 35 9 9 9 13 13 37 12 12 12 14 14 39 13 13 13 41 41 42 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 1 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 6 24 24 48 49 49 8 10 11 10 11 11 7 22 23 22 23 23 9 25 26 25 26 26 5 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 2 16 16 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 19 20 20 117.2956 119.3056 111.2093 111.3715 120.9234 120.8663 118.2098 105.2059 107.4252 114.1214 109.3728 110.7351 109.7874 110.4512 108.8032 113.2283 108.9595 108.9283 106.3185 112.9263 108.5839 109.2946 110.2076 109.1754 106.4432 111.3455 105.7534 108.4851 109.5228 111.1643 110.4332 113.1657 109.5268 109.25 109.2489 109.1932 106.2196 110.3112 110.8418 110.322 108.5423 108.5355 108.2175 111.6483 110.1826 110.4722 108.6188 107.6609 108.1491 113.2717 109.3799 109.3117 109.1991 109.2134 106.2224 113.0 109.1523 109.1069 109.5792 109.5447 106.231 110.9926 111.552 110.9501 107.7907 107.5878 107.7967 122.8075 111.8916 125.3005 118.5353 122.7298 118.735 120.983 118.302 120.715 120.7773 118.9013 120.3209 120.2992 120.1108 119.59 120.4494 120.0237 119.5269 120.6042 120.6398 118.7561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 8 8 6 6 6 24 24 24 5 5 5 24 24 24 48 48 49 49 3 3 3 10 10 10 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 8 8 8 10 10 10 3 3 3 22 22 22 23 23 23 6 6 6 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 9 9 9 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 1 1 2 2 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 1 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 15 15 5 5 5 5 5 5 6 6 6 6 6 6 21 21 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 27 28 2 16 8 10 11 8 10 11 7 22 23 7 22 23 19 20 19 20 1 27 28 1 27 28 1 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 25 26 9 25 26 9 25 26 12 29 30 12 29 30 12 29 30 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 4 20 4 20 4 19 4 -108.8634 132.2525 13.7773 -0.1301 -179.8935 -80.0158 163.523 41.565 148.2192 31.758 -90.2 171.1366 51.5803 -66.3977 -57.1693 -176.7256 65.2964 -179.9124 0.0731 -0.1731 179.8124 178.9952 -64.3998 57.9086 -65.8844 50.7207 173.0291 55.2345 171.8396 -65.8521 50.3726 -69.875 170.2765 -63.316 176.4364 56.5879 174.9922 54.7445 -65.1039 -63.0105 57.7777 177.2151 55.466 176.2541 -64.3084 176.3394 -62.8725 56.5649 178.9837 -58.4762 57.2529 -61.5544 60.9857 176.7147 54.033 176.5731 -67.6979 179.63 -58.2145 57.7467 58.0018 -179.8427 -63.8815 -58.572 63.5835 179.5447 -179.6419 58.3011 -57.6159 58.0476 -64.0095 -179.9264 -57.7267 -179.7838 64.2992 179.7777 -58.0273 57.6595 -58.0644 64.1306 179.8174 57.6969 179.8919 -64.4214 59.8426 -179.9312 -59.7263 -62.1129 58.1132 178.3182 -178.2849 -58.0587 62.1462 -179.724 0.3076 0.5196 -179.4487 179.9914 -0.0257 -0.039 179.944 179.984 0.2331 0.0157 -179.7352 0.0205 179.98 -179.962 -0.0026 0.0258 -179.912 179.7731 -0.1647 -179.9932 0.0211 0.0471 -179.9386 179.9702 -0.0441 -0.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 264.1940999999998 AuxInfo=1/0/N:14,10,11,13,12,9,7,17,18,19,20,6,8,16,21,15,5,4,3,2,1/E:(2,3)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s7;s5;s5;s9;s12;s13;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302057 0.000000 3.663345 5.014147 0.000000 6.296381 6.436264 9.853064 0.000000 2.455606 4.242624 1.455784 8.524758 0.000000 4.221824 5.057217 1.459199 10.509625 2.400226 0.000000 5.626642 6.258142 2.449840 11.919329 3.752718 1.528316 0.000000 1.422678 2.718851 2.422275 7.711890 1.539378 2.820894 4.210354 0.000000 6.577039 6.833284 3.829181 12.803947 4.955466 2.555935 1.531848 5.167927 0.000000 2.798216 4.899722 2.421948 8.109457 1.534802 3.739208 4.869171 2.537919 6.233801 0.000000 3.176306 4.975919 2.437542 8.811230 1.535872 2.864157 4.256163 2.531985 5.219899 2.507393 0.000000 7.984239 8.186694 5.009519 14.225217 6.280503 3.926343 2.559837 6.565508 1.530398 7.427463 6.607184 0.000000 8.995816 8.934117 6.320273 15.129316 7.479866 5.080218 3.906597 7.605926 2.524734 8.737847 7.676191 1.529325 0.000000 10.380826 10.323810 7.529966 16.543456 8.782237 6.403040 5.080146 8.977447 3.878498 9.948174 9.028784 2.520836 1.520447 0.000000 1.361270 1.221208 4.755861 5.684826 3.709719 5.085479 6.421499 2.361271 7.193504 4.106754 4.389063 8.592491 9.469871 10.869960 0.000000 2.342644 2.384319 5.985965 4.200027 4.786793 6.459182 7.831782 3.662967 8.649590 4.837466 5.317649 10.058066 10.945570 12.350831 1.484800 0.000000 3.640481 2.858297 7.219180 3.705126 6.095082 7.572071 8.893689 4.845173 9.593101 6.200651 6.622990 10.980844 11.764928 13.168026 2.494376 1.394878 0.000000 2.664485 3.619751 6.158058 3.705013 4.820257 6.853111 8.271696 4.085027 9.232322 4.522771 5.207477 10.648474 11.638755 13.036661 2.494171 1.394893 2.416035 0.000000 4.756992 4.251017 8.395830 2.429618 7.190778 8.842744 10.195138 6.066560 10.938831 7.109766 7.634824 12.337582 13.140545 14.548511 3.775525 2.415899 1.394729 2.789778 0.000000 4.059045 4.796329 7.503058 2.429317 6.147582 8.235551 9.657410 5.478656 10.623945 5.705809 6.445557 12.042806 13.027806 14.429819 3.775467 2.415964 2.789769 1.394836 2.416114 0.000000 4.923500 5.048672 8.519437 1.410358 7.213153 9.134522 10.536907 6.330397 11.405268 6.899538 7.558576 12.823538 13.723384 15.135161 4.274469 2.789669 2.415904 2.415991 1.394923 1.394957 0.000000 3.864533 4.234422 2.133104 10.074361 2.699990 1.093876 2.114413 2.474162 2.734279 4.105520 3.299581 4.164327 5.133899 6.524381 4.473575 5.921067 6.909006 6.517665 8.235837 7.910501 8.674740 0.000000 4.546200 5.485925 2.130734 10.708363 2.700728 1.094080 2.120022 3.256771 2.736663 4.107607 2.527044 4.157465 5.152877 6.525443 5.447668 6.755918 7.886597 7.074221 9.118955 8.426329 9.357298 1.775014 0.000000 4.450290 5.986399 1.019885 10.485415 2.047197 2.041409 2.637389 3.328067 4.070396 2.612751 2.644697 5.086869 6.469645 7.579719 5.637108 6.779226 8.064175 6.794697 9.182198 8.090147 9.193683 2.968764 2.429420 0.000000 5.725160 6.210022 2.685867 11.936434 4.040382 2.158965 1.097778 4.345888 2.154376 4.969124 4.870857 2.788660 4.183693 5.201167 6.436122 7.847346 8.858088 8.342346 10.166727 9.720735 10.553551 2.461491 3.036277 2.969424 0.000000 6.206114 7.120055 2.683453 12.477280 4.043159 2.158868 1.097821 4.834150 2.152117 4.972357 4.391871 2.770317 4.201608 5.196148 7.146699 8.494832 9.639120 8.785345 10.894101 10.146550 11.122189 3.032108 2.469711 2.432304 1.761764 0.000000 2.035722 2.659976 2.526560 8.053309 2.174809 2.924243 4.044323 1.098979 5.031237 2.933800 3.458985 6.308091 7.380087 8.681165 2.602910 3.963339 5.006770 4.550057 6.278615 5.920896 6.664570 2.427480 3.661919 3.502706 3.906029 4.768362 0.000000 2.045255 2.636272 2.859469 8.065138 2.193356 2.693341 4.114469 1.097101 4.775720 3.478410 2.650977 6.252620 7.121959 8.563158 2.597031 3.967052 5.004523 4.564988 6.281206 5.937049 6.675032 2.112171 2.909612 3.770450 4.413956 4.847210 1.782781 0.000000 6.747974 7.115168 4.117125 12.914869 5.078136 2.773350 2.157460 5.382400 1.097084 6.431811 5.011379 2.155530 2.764550 4.163977 7.410103 8.826037 9.794931 9.349536 11.112851 10.722443 11.533097 3.055586 2.500290 4.270881 3.059056 2.506471 5.462064 4.864030 0.000000 6.328283 6.227832 4.125393 12.415085 5.089281 2.785606 2.153398 4.967315 1.097177 6.438488 5.452861 2.157218 2.722027 4.150116 6.749545 8.226800 9.050540 8.955079 10.423784 10.341110 11.007731 2.510932 3.077526 4.600128 2.490326 3.054622 4.743212 4.456773 1.761137 0.000000 2.986760 4.820056 2.711255 8.107198 2.186094 4.068100 5.025190 2.767288 6.439581 1.096432 3.475029 7.536685 8.886452 10.034218 4.112541 4.839959 6.121792 4.631907 7.039594 5.790860 6.898224 4.312572 4.673001 3.007541 4.881671 5.201133 2.752495 3.830118 6.810135 6.575905 0.000000 3.862042 5.975306 2.670287 8.939563 2.186827 4.042717 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4.806390 3.833624 2.656113 4.840736 4.905913 4.369067 3.790575 3.813510 0.000000 3.993237 4.587717 2.812552 9.037837 2.196191 3.215238 4.580400 3.519280 5.501011 2.804095 1.106105 6.900193 7.975844 9.358180 4.492273 5.448910 6.364141 5.875327 7.466636 7.053058 7.789885 3.650322 2.755850 2.936436 5.234855 4.653292 4.353158 3.849324 5.227937 5.755647 3.789419 2.558148 3.230168 1.794961 0.000000 2.651264 3.366337 3.500861 7.262809 2.198628 4.075746 5.585242 2.843127 6.534402 2.756287 1.104414 7.998702 9.065776 10.490897 2.977506 3.720601 4.672185 4.126692 5.723108 5.285155 6.002901 4.081028 3.917432 3.953733 6.005965 5.893836 3.797559 3.292804 6.426296 6.534382 3.798090 3.030446 2.590885 1.782755 1.790038 0.000000 8.647084 8.642374 5.182935 14.874579 6.626844 4.250969 2.812491 7.200301 2.181717 7.493788 7.124378 1.110502 2.179946 2.804532 9.194041 10.655485 11.488859 11.390479 12.869646 12.782367 13.490624 4.791727 4.435458 5.061557 3.146735 2.587223 7.263938 6.804371 2.536027 3.096192 7.387829 7.453681 8.544772 6.862654 6.956757 8.224569 0.000000 8.202433 8.074673 5.181403 14.405924 6.569868 4.242278 2.805886 6.755078 2.180530 7.556279 7.255823 1.110092 2.179827 2.801709 8.684956 10.162640 10.957926 10.952504 12.351557 12.347550 13.015676 4.428921 4.757914 5.338375 2.592951 3.135005 6.692268 6.220754 3.095835 2.535869 7.341595 7.772358 8.539632 6.906032 7.358336 8.305932 1.776035 0.000000 9.607526 8.983534 6.594949 15.397868 7.833186 5.274816 4.251741 8.292907 2.808941 8.988644 7.928200 2.178461 1.109322 2.182379 9.806586 11.245696 11.808176 12.213034 13.190663 13.556976 14.031484 5.484624 5.118691 6.706724 4.796493 4.445706 8.600662 7.639922 2.581148 3.129808 9.111847 8.977960 9.941855 7.349629 7.789353 8.987509 2.532747 3.093605 0.000000 9.206554 8.435473 6.591302 14.942301 7.782240 5.264910 4.245331 7.906836 2.805317 9.038334 8.043050 2.177818 1.109248 2.181880 9.327825 10.776655 11.288841 11.802583 12.682249 13.144700 13.572169 5.167584 5.397018 6.915811 4.451672 4.783620 8.121576 7.122340 3.129359 2.573547 9.072431 9.241685 9.934817 7.386380 8.146488 9.058491 3.093355 2.534017 1.774517 0.000000 11.075286 10.806999 7.761416 17.204653 9.184021 6.719784 5.317830 9.640548 4.285414 10.105102 9.605211 2.844290 2.198422 1.106618 11.499404 12.973989 13.691398 13.808269 15.088486 15.196102 15.817831 7.079683 6.823806 7.680494 5.508324 5.206401 9.687686 9.116771 4.475919 4.812637 9.976345 10.068574 11.147758 9.216891 9.437702 10.701899 2.619190 3.164050 2.548775 3.108497 0.000000 11.543131 10.924720 8.571297 17.422086 9.897750 7.351841 6.096473 10.175298 4.780306 11.001992 10.203017 3.540291 2.204768 1.105675 11.769830 13.231665 13.790125 14.203119 15.185758 15.564529 16.046104 7.471503 7.421429 8.676474 6.275634 6.269061 10.299571 9.485762 4.939579 4.933757 10.947408 11.068331 11.983278 9.640809 10.145094 11.265958 3.821018 3.818449 2.531015 2.530103 1.787403 0.000000 10.725583 10.351549 7.756844 16.794057 9.138846 6.710539 5.311300 9.306913 4.281757 10.148126 9.699358 2.842683 2.197799 1.106504 11.089853 12.565523 13.241793 13.442769 14.641803 14.825601 15.407750 6.834025 7.034938 7.863465 5.207509 5.498252 9.260773 8.683379 4.813843 4.467401 9.938671 10.304450 11.139941 9.244972 9.734970 10.760472 3.166728 2.614594 3.108412 2.547744 1.785762 1.787381 0.000000 4.050636 2.555553 7.080942 4.620469 5.968126 7.150439 8.521226 5.076129 9.009554 6.812917 5.442971 10.453232 11.157191 12.615564 2.669445 2.167500 1.095198 3.431829 2.175253 3.918525 3.453029 6.367447 7.234054 7.961993 8.633087 9.317313 5.828641 4.804434 9.096758 8.397759 7.465262 7.557786 6.319310 5.033253 6.399623 4.854839 11.117273 10.550683 11.227259 10.662972 13.202268 13.179792 12.721385 0.000000 2.409755 4.023789 5.875713 4.616865 4.479762 6.820478 8.141192 3.802000 9.273540 4.269166 4.680034 10.603962 11.782516 13.107124 2.765532 2.172596 3.434512 1.093569 3.920800 2.170919 3.451085 6.514940 7.173790 6.429079 8.062118 8.577801 4.038658 4.513567 9.524303 9.070286 4.666217 5.087046 3.328268 5.176908 5.523333 3.895469 10.948609 10.552042 11.980064 11.615942 13.427279 13.944893 13.099839 4.327579 0.000000 5.828406 4.957558 9.239417 2.689428 7.960875 9.490361 10.907236 7.126712 11.476358 8.483105 7.398376 12.931873 13.661178 15.123070 4.664263 3.449912 2.170130 3.924073 1.096770 3.454076 2.189069 8.784331 9.542019 10.039044 11.003534 11.638064 7.766394 7.078657 11.534453 10.897963 9.138489 9.180317 7.743669 7.187242 8.264485 6.570061 13.559876 13.020298 13.709594 13.172601 15.695191 15.688739 15.223954 2.511146 5.017565 0.000000 4.818989 5.852426 8.337117 2.688922 6.899538 9.235258 10.603508 6.269260 11.679401 6.592119 6.845217 13.047949 14.173590 15.531769 4.714669 3.448530 3.920398 2.170488 3.453771 1.096876 2.188334 8.885875 9.489011 8.855426 10.550927 11.042895 6.513712 6.876506 11.870208 11.421596 7.013470 7.258528 5.549977 7.282711 7.593812 5.884358 13.413648 13.014480 14.330503 13.954600 15.879310 16.334928 15.537221 5.015391 2.503778 4.362185 0.000000 6.829305 7.212720 10.448723 1.016047 9.000713 11.170158 12.594736 8.316490 13.518879 8.876533 8.701640 14.943189 15.940466 17.353405 6.314605 4.846178 4.551978 4.059175 3.374450 2.665050 2.102076 10.703348 11.323573 11.037053 12.594844 13.118672 8.676865 8.732182 13.642410 13.146270 9.386885 9.501555 7.856855 8.953711 9.445047 7.686494 15.393716 14.952351 16.044771 15.618571 17.779714 18.075263 17.392103 5.514790 4.777881 3.702811 2.470614 0.000000 7.136045 6.938547 10.747135 1.016078 9.343782 11.254618 12.697218 8.587217 13.448413 9.496253 8.880423 14.901958 15.759782 17.207614 6.298702 4.845655 4.056059 4.554298 2.663531 3.374295 2.101526 10.668983 11.340847 11.434295 12.747796 13.322067 9.078556 8.795547 13.526163 12.966501 10.090640 10.144052 8.566205 8.922409 9.667316 7.905198 15.444080 14.953408 15.825696 15.343798 17.713422 17.844100 17.280010 4.782230 5.511593 2.469851 3.702255 1.743784 0.000000 0.8063662 0.0768840 0.0721643 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= 241 242 243 243 243 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 12636 LenP2D= 38691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.01D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 239 239 240 240 240 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.794730090503 -922.891009955570 -0.096279865067 -923.181874063454 -0.290864107883 -921.879570011266 1.302304052188 -923.172134661257 -1.292564649991 -923.322240876812 -0.150106215555 -923.322577623571 -0.000336746759 -923.323014381546 -0.000436757975 -923.323063212505 -0.000048830959 -923.323077526039 -0.000014313534 -923.323076630098 0.000000895941 -923.323078108141 -0.000001478043 -923.323078108382 -0.000000000241 -923.323078186169 -0.000000077787 -923.323078188459 -0.000000002290 -923.323078188655 -0.000000000196 -923.323078188658 -0.000000000003 -923.323078189 17 9.199169786133e+02 -5.362033200875e+03 1.913193725456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284904. IVT= 234640 IEndB= 234640 NGot= 4160749568 MDV= 3529981613 LenX= 3529981613 LenY= 3529910416 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15040638e+00 -1.02331420e+00 5.42161030e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010002438 -0.026274206 0.006159866 -0.034532909 0.045287232 -0.004462729 -0.004686281 0.018038785 -0.012147967 -0.015936789 0.002208005 -0.000742509 0.015558380 -0.013452614 0.004152705 -0.028612102 0.003810212 -0.009684658 -0.003919638 0.002851779 -0.001742675 -0.021727298 0.005049325 -0.007497277 0.002637348 -0.004341674 -0.002791704 0.005896106 0.000132508 -0.002790633 0.018358064 -0.003999818 0.013211354 0.006544669 0.004060931 0.006190071 -0.002425488 -0.003617690 -0.003892644 -0.004993485 0.004045390 0.001769024 0.052257334 -0.017780208 0.003451426 -0.026226832 -0.003351654 -0.000751643 0.009747228 0.011809759 -0.000540451 0.013496795 -0.016718712 0.001708250 -0.007056761 0.018804711 -0.001633135 -0.010265592 -0.015422420 0.000850284 0.042959973 -0.005757105 0.002042694 0.007283414 0.003268066 -0.000862890 0.000102767 0.000519102 0.014337020 -0.003457908 -0.008864016 -0.002783257 0.002006763 0.000176352 -0.006331026 -0.003308547 -0.008363308 -0.000776611 -0.007376192 0.001344627 -0.003865882 -0.003929233 0.003553584 0.002907497 -0.000581276 -0.000991120 0.008590548 0.002951980 0.007741962 0.000515169 -0.000971500 0.002564726 -0.004667149 -0.005366202 -0.005022619 0.000884927 0.004465068 0.000883308 0.002324191 -0.003821367 0.004206491 0.002230161 -0.004174466 -0.005011385 -0.001134365 0.005919456 -0.001588476 0.003090776 -0.004205102 -0.007027920 -0.000155073 -0.000268553 0.001117793 -0.007906714 0.001686093 -0.001204411 0.007853368 0.004821459 0.006353954 0.000289286 -0.004064729 -0.006239007 0.000033374 -0.006514784 0.004629622 0.001978103 -0.001024073 0.001260012 -0.007217265 -0.006114577 0.003221970 -0.000479530 -0.007046308 0.000116200 -0.000341859 0.004823121 0.004183915 -0.000155386 0.003814673 -0.005276354 0.000501023 0.003372433 -0.002463099 0.000263450 0.003902429 0.001527495 0.000020462 0.052257334 0.010531310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.350292301599 -923.350307054911 -0.000014753312 -923.350306916079 0.000000138833 -923.350307101973 -0.000000185894 -923.350307104911 -0.000000002938 -923.350307109887 -0.000000004976 -923.350307109985 -0.000000000098 -923.350307109997 -0.000000000012 -923.350307110 8 9.185448061054e+02 -5.326132520322e+03 1.896333443126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284904. IVT= 234640 IEndB= 234640 NGot= 4160749568 MDV= 3529981613 LenX= 3529981613 LenY= 3529910416 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784656 -18.738377 -14.021763 -13.969489 -10.009256 -9.962645 -9.933100 -9.929790 -9.908498 -9.907682 -9.907287 -9.906478 -9.905703 -9.905376 -9.882764 -9.881734 -9.881257 -9.880628 -9.877044 -9.874769 -9.869721 -0.982945 -0.907668 -0.853383 -0.815698 -0.768551 -0.721250 -0.703484 -0.682225 -0.678933 -0.667238 -0.626496 -0.616940 -0.609190 -0.570691 -0.561079 -0.556382 -0.517298 -0.513464 -0.505586 -0.484841 -0.480795 -0.472837 -0.453290 -0.421156 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22.780866 31.479613 31.549679 41.550414 41.584241 29.115779 29.117148 22.046880 22.048623 15.956568 15.957993 15.961452 15.957463 15.954490 15.953493 15.954864 15.958769 15.954921 15.954972 15.958939 15.958445 15.957392 15.958297 15.955764 15.957744 15.955896 2.474003 2.794472 1.859912 1.700525 1.572290 1.358604 1.471208 1.639049 1.616037 1.488878 1.612493 1.422646 1.370848 1.642630 1.408607 1.482617 1.554993 1.414752 1.209640 1.245158 1.372799 1.607084 1.535514 0.948002 1.225271 1.252792 1.335349 1.478492 1.138511 1.074908 1.297545 1.300179 1.804251 1.186910 1.147927 1.073081 1.165105 1.270988 1.472665 1.134015 1.099960 1.328775 1.306770 1.402110 1.223539 1.290173 1.215288 1.588948 1.206101 1.184866 1.368322 1.516234 1.106099 1.574190 2.037790 1.361789 2.435860 1.562217 1.706731 1.899371 1.376923 1.956061 1.283095 1.920260 1.361814 1.071855 0.938072 1.183907 1.145889 1.271134 1.064044 1.702739 1.242410 1.154534 1.140131 1.447060 1.236341 1.248792 1.208782 1.267168 1.259679 1.126992 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2.612808 2.697825 2.579448 2.683928 2.621315 2.715924 2.594696 2.642926 2.609996 2.603228 2.680831 2.732437 2.683835 2.629620 2.642597 2.624306 2.785295 2.663167 2.741861 2.879437 2.825759 2.963236 2.905120 2.840021 2.928594 3.389670 3.079537 3.073135 3.517775 5.109745 5.315843 57.410794 57.414487 57.409823 57.414418 57.406621 57.410838 57.400514 57.402745 57.401664 57.397367 57.389738 57.376360 57.392706 57.379663 57.373108 57.398618 57.381575 80.071072 80.071195 105.847163 105.839409 9.185448061054D+02 PT12639.600S 2017-05-16T11:54:45.000+02:00 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 47 48 49 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267617 -0.238764 -0.287053 -0.696231 0.293102 -0.394932 -0.419603 -0.329366 -0.369721 -0.750872 -0.758261 -0.360583 -0.367753 -0.703527 0.173757 0.204770 -0.353396 -0.324645 -0.424567 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1.00956 1.02859 1.05248 1.05868 1.06782 1.07520 1.08877 1.10317 1.10702 1.11663 1.13765 1.14306 1.14648 1.15747 1.16260 1.17828 1.18354 1.19135 1.19415 1.20601 1.22774 1.23561 1.27224 1.28790 1.30658 1.32450 1.35487 1.36128 1.37292 1.41404 1.47513 1.48392 1.58859 1.73248 1.80794 22.27775 22.48538 22.49138 22.52644 22.57415 22.57910 22.58602 22.61887 22.63161 22.64948 22.65803 22.66823 22.67549 22.68236 22.69428 22.71647 22.78087 31.47961 31.54968 41.55041 41.58424 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13237 0.85932 0.94379 0.91146 1.04783 1.15873 1.21425 0.26450 0.35729 0.41277 1.13251 0.85918 0.97206 0.85949 1.22062 1.09209 1.06724 0.36834 0.32032 0.38122 1.15934 0.83101 0.82459 0.79552 0.89605 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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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.302305 -0.273076 -0.347443 -0.685018 0.294147 -0.384055 -0.395185 -0.333982 -0.359252 -0.756564 -0.732322 -0.348600 -0.355855 -0.696128 0.198663 0.232539 -0.339778 -0.329961 -0.406075 -0.401041 0.499939 0.212682 0.188707 0.250430 0.214781 0.175761 0.227563 0.245325 0.185281 0.188714 0.224439 0.206519 0.237489 0.239916 0.205518 0.228507 0.184943 0.189197 0.194101 0.196021 0.208906 0.214925 0.210224 0.265672 0.265243 0.220675 0.218990 0.310201 0.310623 0.00000 1.57454188e+00 -7.40479716e-01 2.52200951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0021 -1.8821 0.6410 4.4688 -75.0052 -125.5763 -131.7818 2.8544 1.5132 2.1871 35.7825 -14.7885 -20.9940 2.8544 1.5132 2.1871 597.2460 17.6062 -10.5420 44.1247 19.9191 39.6266 28.7682 12.9017 2.5456 33.4053 -13883.9118 -1532.4513 -501.4480 412.9743 135.0304 251.4022 -110.5479 -61.5271 -123.0465 -3053.8195 -3107.0922 -337.6442 137.4181 6.6069 72.3615 0 -923.3503071 8.678E-9 1.048E-5 26.603449,-10.9949127,-15.6085363,2.1221922,1.1250157,1.6260653 C01 [X(C17H28N2O2)] 1.5745419 -0.7404797 0.252201 @ -0.000030068 -0.000025890 -0.000021891 0.000033685 -0.000027434 -0.000015981 0.000028264 -0.000003964 0.000001022 -0.000004796 0.000000830 0.000002805 -0.000033211 -0.000003885 0.000002461 -0.000011401 0.000007770 0.000000317 0.000003991 0.000007638 -0.000000230 0.000062212 0.000035543 -0.000006395 0.000004366 -0.000002493 -0.000001126 0.000001372 -0.000000971 0.000003883 -0.000016897 0.000003617 0.000005372 -0.000001690 0.000003021 0.000001557 -0.000000383 -0.000001801 -0.000002948 -0.000000641 -0.000001222 -0.000000608 -0.000018713 0.000039829 0.000028530 -0.000009148 0.000009133 0.000001663 -0.000002623 0.000000039 0.000005763 -0.000009045 -0.000002868 -0.000006879 0.000000431 0.000004962 0.000005695 -0.000001329 -0.000001277 -0.000002262 0.000001733 -0.000004516 0.000004130 0.000001173 -0.000007324 0.000000779 -0.000001801 0.000001436 -0.000002631 -0.000001685 0.000000137 0.000002950 -0.000002614 -0.000001949 -0.000001716 0.000000448 -0.000004038 -0.000002576 -0.000003911 -0.000006421 0.000004830 -0.000007389 -0.000011937 0.000001344 -0.000001746 0.000001070 0.000001784 -0.000000055 0.000001146 0.000000834 -0.000002134 0.000001165 -0.000003839 0.000000776 -0.000003782 -0.000006219 0.000000842 0.000001694 0.000001105 0.000007569 0.000000949 -0.000001492 0.000003175 -0.000005599 -0.000007949 0.000009948 -0.000001136 0.000009277 0.000001073 -0.000002962 -0.000002991 0.000000197 0.000001592 -0.000002713 -0.000000446 -0.000000533 0.000001157 0.000000240 0.000000585 0.000000442 0.000000196 -0.000001735 -0.000000334 -0.000001338 0.000001140 -0.000001006 -0.000000473 0.000000918 -0.000002166 -0.000001990 0.000001778 0.000000704 -0.000002607 -0.000001795 0.000002514 0.000000227 -0.000001032 0.000001107 0.000002718 -0.000000540 -0.000000390 0.000002812 0.000000749 -0.000000581 0.000000686 0.000000361 0.000002898 264.1940999999998 AuxInfo=1/0/N:14,10,11,13,12,9,7,17,18,19,20,6,8,16,21,15,5,4,3,2,1/E:(2,3)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s7;s5;s5;s9;s12;s13;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000050795 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:14,10,11,13,12,9,7,17,18,19,20,6,8,16,21,15,5,4,3,2,1/E:(2,3)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s7;s5;s5;s9;s12;s13;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23601.inp" -scrdir="/scratch/" chk=000050795-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 000050795 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000222 0.000059 0.073761 0.024669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.781809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.9039528898 266 616 266 80 80 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 49 49 49 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 0 0 0 264.1940999999998 AuxInfo=1/0/N:14,10,11,13,12,9,7,17,18,19,20,6,8,16,21,15,5,4,3,2,1/E:(2,3)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s7;s5;s5;s9;s12;s13;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343620 0.000000 3.766245 4.652927 0.000000 6.416933 6.508452 10.053062 0.000000 2.512621 3.752384 1.494440 8.627667 0.000000 4.524602 4.671364 1.480590 10.661304 2.567400 0.000000 5.836431 6.000096 2.483143 12.096661 3.882629 1.542154 0.000000 1.487200 2.785199 2.422884 7.892947 1.554988 3.185579 4.395787 0.000000 6.901394 6.583902 3.870495 12.935876 5.131260 2.573386 1.545176 5.532152 0.000000 3.033761 4.890499 2.451220 8.673684 1.546316 3.832891 4.910210 2.530670 6.310371 0.000000 2.956025 3.525545 2.558334 8.252612 1.553687 3.013952 4.515283 2.557863 5.465214 2.536073 0.000000 8.239069 8.009358 5.062634 14.376031 6.441833 3.956598 2.579534 6.814392 1.545259 7.480195 6.918294 0.000000 9.386495 8.840144 6.412739 15.308221 7.709419 5.155075 3.963430 8.023380 2.581721 8.851887 8.002868 1.545912 0.000000 10.719609 10.272656 7.639304 16.738937 9.009969 6.497285 5.156209 9.314867 3.960650 10.052309 9.414773 2.576701 1.544080 0.000000 1.408184 1.259818 4.660571 5.724411 3.481375 5.059876 6.434179 2.472956 7.253959 4.272007 3.411492 8.663652 9.640328 11.042437 0.000000 2.393274 2.435715 5.982591 4.245122 4.668181 6.483060 7.884705 3.773992 8.719209 5.140382 4.457967 10.139667 11.105261 12.516546 1.480062 0.000000 3.706499 2.895791 7.094588 3.725838 5.843926 7.385958 8.793371 4.961325 9.447344 6.457400 5.410015 10.892948 11.714979 13.160612 2.494631 1.421938 0.000000 2.776032 3.715940 6.435707 3.728489 5.029030 7.200749 8.580883 4.261789 9.584310 5.069076 4.983497 10.968697 12.049984 13.423312 2.547053 1.421762 2.446870 0.000000 4.850350 4.296773 8.365120 2.449251 7.044452 8.733608 10.158037 6.210124 10.837758 7.478352 6.578067 12.288434 13.112370 14.561228 3.792644 2.457230 1.401523 2.827304 0.000000 4.178874 4.889864 7.811896 2.449554 6.381668 8.577446 9.974511 5.664324 10.958755 6.312573 6.230672 12.356825 13.414873 14.801179 3.827132 2.455736 2.823524 1.402860 2.458990 0.000000 5.059110 5.143557 8.701276 1.390713 7.295327 9.285868 10.713966 6.525821 11.552203 7.434727 6.952448 12.987565 13.928495 15.354278 4.333782 2.854409 2.454866 2.457735 1.428812 1.428662 0.000000 4.126265 3.864189 2.115059 10.129984 2.774497 1.106783 2.170784 2.860011 2.823151 4.231095 3.146300 4.253293 5.292501 6.688409 4.437011 5.903464 6.698437 6.771739 8.081145 8.142908 8.743395 0.000000 4.976361 4.912875 2.178643 10.788941 2.952790 1.117625 2.178419 3.825665 2.767449 4.189951 2.831327 4.221280 5.237020 6.649210 5.362111 6.716335 7.517881 7.478563 8.838718 8.805846 9.438077 1.780217 0.000000 4.526683 5.600674 1.028855 10.703276 2.098666 2.088282 2.690294 3.285118 4.135189 2.473413 3.032868 5.164464 6.574497 7.706121 5.517225 6.758936 7.916138 7.078076 9.138267 8.419668 9.382328 2.985653 2.534424 0.000000 5.774169 6.079763 2.706130 12.121936 4.079965 2.166302 1.107330 4.293048 2.189932 5.012841 5.006607 2.821823 4.263948 5.286047 6.453756 7.904640 8.865130 8.549443 10.225292 9.952194 10.737943 2.492987 3.087278 2.999931 0.000000 6.392152 6.815631 2.709252 12.677758 4.172532 2.178745 1.111653 4.965812 2.179848 4.921313 4.814294 2.811850 4.254758 5.279354 7.125254 8.530650 9.514653 9.106412 10.846873 10.489624 11.311209 3.088375 2.557081 2.474821 1.777311 0.000000 2.077430 3.634615 2.687767 8.332766 2.185705 3.630983 4.547453 1.101879 5.799560 2.687583 3.506367 6.912634 8.208794 9.385023 3.223430 4.381417 5.633373 4.657502 6.813013 6.027235 7.000544 3.392253 4.464840 3.423507 4.194922 5.059714 0.000000 2.114202 2.294093 2.657520 8.199384 2.207815 2.876376 4.054983 1.103408 4.955010 3.499903 2.866022 6.273418 7.356214 8.688452 2.506330 3.965128 4.924871 4.760459 6.271408 6.142795 6.810742 2.199095 3.530343 3.662049 3.965010 4.829623 1.811234 0.000000 7.200282 6.776069 4.167148 13.042490 5.316785 2.807532 2.183452 5.917636 1.110376 6.502172 5.356335 2.179926 2.810869 4.250978 7.474441 8.898225 9.563331 9.789429 10.932965 11.133087 11.676868 3.170397 2.538103 4.344037 3.103968 2.534749 6.343551 5.368501 0.000000 6.664397 6.038786 4.170514 12.509048 5.250672 2.799457 2.179772 5.372026 1.110247 6.579274 5.534333 2.179107 2.807425 4.246018 6.842556 8.305627 8.921836 9.280473 10.321404 10.635206 11.128497 2.594555 3.070987 4.668685 2.545709 3.095791 5.685136 4.611068 1.776025 0.000000 3.473237 5.456169 2.622136 9.233541 2.191054 4.097843 4.902340 2.800649 6.397848 1.105723 3.502209 7.408309 8.857860 9.947809 4.828826 5.719888 7.089324 5.567158 8.107288 6.809734 8.004872 4.514576 4.673737 2.546910 4.788744 4.863258 2.502749 3.776753 6.746593 6.701258 0.000000 4.010435 5.693235 2.790954 9.327484 2.198777 4.078444 5.076805 3.504794 6.448413 1.107006 2.746529 7.579993 8.942893 10.120341 5.139880 5.957616 7.217716 5.861695 8.198739 7.028651 8.133915 4.691335 4.215437 2.442551 5.347425 4.875633 3.739143 4.368549 6.498242 6.866420 1.796270 0.000000 2.660585 4.732405 3.414847 7.710315 2.189303 4.711389 5.897626 2.744109 7.249446 1.103203 2.821926 8.476885 9.814410 11.053344 3.880307 4.468878 5.816727 4.179559 6.706900 5.342040 6.522901 4.943806 5.015976 3.557857 5.974838 5.985601 2.951507 3.793188 7.422310 7.421499 1.793107 1.790561 0.000000 3.246952 3.033367 2.873402 8.393135 2.213174 2.787158 4.315506 2.789882 4.999657 3.510282 1.103949 6.520834 7.455877 8.928834 3.316200 4.482171 5.220268 5.292630 6.476058 6.535261 7.069635 2.642389 2.481407 3.531984 4.869341 4.806390 3.833624 2.656114 4.840737 4.905914 4.369066 3.790575 3.813509 0.000000 3.993237 4.587717 2.812551 9.037837 2.196190 3.215237 4.580400 3.519279 5.501012 2.804095 1.106106 6.900192 7.975844 9.358180 4.492273 5.448910 6.364141 5.875327 7.466636 7.053058 7.789885 3.650321 2.755850 2.936435 5.234855 4.653292 4.353158 3.849325 5.227938 5.755647 3.789418 2.558148 3.230168 1.794961 0.000000 2.651264 3.366337 3.500861 7.262809 2.198627 4.075746 5.585243 2.843126 6.534403 2.756286 1.104414 7.998701 9.065776 10.490897 2.977506 3.720601 4.672185 4.126691 5.723108 5.285154 6.002901 4.081027 3.917432 3.953733 6.005965 5.893836 3.797559 3.292805 6.426297 6.534382 3.798089 3.030446 2.590884 1.782754 1.790038 0.000000 8.647084 8.642373 5.182936 14.874579 6.626844 4.250969 2.812491 7.200301 2.181717 7.493788 7.124378 1.110502 2.179945 2.804533 9.194041 10.655485 11.488860 11.390479 12.869646 12.782367 13.490624 4.791728 4.435458 5.061556 3.146735 2.587223 7.263938 6.804371 2.536027 3.096192 7.387830 7.453681 8.544773 6.862654 6.956757 8.224569 0.000000 8.202433 8.074673 5.181404 14.405924 6.569868 4.242279 2.805886 6.755078 2.180530 7.556279 7.255823 1.110092 2.179827 2.801709 8.684956 10.162641 10.957927 10.952504 12.351558 12.347550 13.015676 4.428922 4.757914 5.338375 2.592951 3.135005 6.692269 6.220754 3.095836 2.535869 7.341596 7.772358 8.539632 6.906032 7.358336 8.305932 1.776036 0.000000 9.607527 8.983533 6.594950 15.397868 7.833186 5.274816 4.251741 8.292907 2.808942 8.988645 7.928200 2.178462 1.109322 2.182380 9.806586 11.245696 11.808176 12.213034 13.190664 13.556976 14.031484 5.484624 5.118691 6.706724 4.796493 4.445707 8.600662 7.639922 2.581148 3.129808 9.111848 8.977961 9.941855 7.349629 7.789353 8.987510 2.532747 3.093605 0.000000 9.206554 8.435473 6.591303 14.942300 7.782240 5.264911 4.245330 7.906836 2.805317 9.038334 8.043050 2.177819 1.109249 2.181880 9.327825 10.776655 11.288841 11.802583 12.682249 13.144700 13.572169 5.167584 5.397018 6.915811 4.451672 4.783621 8.121576 7.122339 3.129359 2.573547 9.072431 9.241685 9.934817 7.386380 8.146488 9.058491 3.093355 2.534017 1.774517 0.000000 11.075286 10.806998 7.761416 17.204652 9.184021 6.719784 5.317829 9.640547 4.285413 10.105102 9.605211 2.844290 2.198422 1.106618 11.499404 12.973989 13.691398 13.808268 15.088486 15.196102 15.817830 7.079683 6.823806 7.680493 5.508323 5.206401 9.687686 9.116770 4.475919 4.812637 9.976345 10.068574 11.147758 9.216891 9.437701 10.701898 2.619190 3.164050 2.548775 3.108497 0.000000 11.543131 10.924719 8.571297 17.422085 9.897750 7.351841 6.096472 10.175298 4.780306 11.001992 10.203017 3.540291 2.204767 1.105674 11.769830 13.231664 13.790125 14.203118 15.185758 15.564528 16.046103 7.471503 7.421428 8.676473 6.275634 6.269061 10.299570 9.485761 4.939578 4.933756 10.947408 11.068331 11.983278 9.640808 10.145094 11.265957 3.821018 3.818448 2.531014 2.530103 1.787404 0.000000 10.725583 10.351549 7.756844 16.794057 9.138846 6.710539 5.311300 9.306913 4.281757 10.148126 9.699358 2.842683 2.197799 1.106504 11.089853 12.565523 13.241793 13.442769 14.641804 14.825601 15.407750 6.834025 7.034938 7.863464 5.207508 5.498252 9.260773 8.683379 4.813842 4.467401 9.938672 10.304449 11.139941 9.244972 9.734970 10.760472 3.166728 2.614594 3.108412 2.547744 1.785763 1.787381 0.000000 4.050636 2.555554 7.080942 4.620469 5.968126 7.150439 8.521226 5.076129 9.009555 6.812917 5.442970 10.453232 11.157191 12.615564 2.669446 2.167500 1.095197 3.431829 2.175253 3.918526 3.453029 6.367446 7.234054 7.961994 8.633087 9.317314 5.828641 4.804435 9.096758 8.397759 7.465262 7.557787 6.319310 5.033253 6.399624 4.854839 11.117273 10.550683 11.227259 10.662972 13.202268 13.179792 12.721385 0.000000 2.409756 4.023790 5.875713 4.616865 4.479762 6.820478 8.141192 3.802001 9.273540 4.269166 4.680035 10.603961 11.782517 13.107124 2.765532 2.172596 3.434512 1.093568 3.920800 2.170918 3.451085 6.514940 7.173790 6.429080 8.062118 8.577802 4.038658 4.513568 9.524304 9.070287 4.666217 5.087046 3.328268 5.176908 5.523334 3.895469 10.948610 10.552042 11.980064 11.615942 13.427279 13.944893 13.099840 4.327579 0.000000 5.828406 4.957559 9.239417 2.689427 7.960876 9.490361 10.907236 7.126713 11.476358 8.483105 7.398377 12.931873 13.661178 15.123071 4.664264 3.449912 2.170130 3.924074 1.096770 3.454077 2.189069 8.784331 9.542019 10.039045 11.003534 11.638065 7.766394 7.078658 11.534454 10.897963 9.138489 9.180318 7.743669 7.187242 8.264486 6.570062 13.559876 13.020299 13.709594 13.172601 15.695192 15.688738 15.223954 2.511146 5.017565 0.000000 4.818989 5.852426 8.337117 2.688922 6.899538 9.235257 10.603508 6.269260 11.679401 6.592119 6.845217 13.047949 14.173590 15.531769 4.714669 3.448530 3.920398 2.170488 3.453771 1.096876 2.188334 8.885875 9.489011 8.855427 10.550927 11.042896 6.513712 6.876507 11.870209 11.421597 7.013470 7.258528 5.549976 7.282711 7.593812 5.884358 13.413649 13.014480 14.330503 13.954600 15.879310 16.334927 15.537221 5.015391 2.503778 4.362185 0.000000 6.829305 7.212721 10.448723 1.016048 9.000714 11.170158 12.594736 8.316490 13.518880 8.876533 8.701641 14.943189 15.940466 17.353405 6.314606 4.846178 4.551978 4.059176 3.374450 2.665051 2.102076 10.703348 11.323573 11.037054 12.594844 13.118673 8.676865 8.732183 13.642410 13.146270 9.386885 9.501555 7.856855 8.953711 9.445048 7.686494 15.393717 14.952351 16.044772 15.618571 17.779715 18.075263 17.392103 5.514790 4.777881 3.702811 2.470614 0.000000 7.136045 6.938547 10.747135 1.016077 9.343782 11.254618 12.697218 8.587218 13.448413 9.496253 8.880424 14.901958 15.759783 17.207615 6.298703 4.845656 4.056059 4.554298 2.663531 3.374296 2.101526 10.668983 11.340847 11.434295 12.747796 13.322068 9.078556 8.795548 13.526164 12.966502 10.090640 10.144052 8.566204 8.922409 9.667317 7.905198 15.444081 14.953408 15.825697 15.343798 17.713423 17.844100 17.280010 4.782230 5.511593 2.469851 3.702255 1.743784 0.000000 C17H28N2O2 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 0 0 0 264.1940999999998 AuxInfo=1/0/N:14,10,11,13,12,9,7,17,18,19,20,6,8,16,21,15,5,4,3,2,1/E:(2,3)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s1s5;s7;s5;s5;s9;s12;s13;s1s2;s15;s16;s16;s17;s18;s4s19s20;s6;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8063662 0.0768840 0.0721643 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= 16653 NPrTT= 83146 LenC2= 12636 LenP2D= 38691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.01D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 237 238 238 238 239 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.850364488034 -923.023842175788 -0.173477687754 -923.141243563202 -0.117401387414 -922.085183746438 1.056059816764 -923.247525992707 -1.162342246269 -923.338673285930 -0.091147293223 -923.349215475979 -0.010542190049 -923.349941972890 -0.000726496911 -923.350085300267 -0.000143327378 -923.350094842044 -0.000009541776 -923.350217319769 -0.000122477725 -923.350216443198 0.000000876571 -923.350217723395 -0.000001280197 -923.350217727315 -0.000000003920 -923.350217779408 -0.000000052092 -923.350217784420 -0.000000005012 -923.350217784584 -0.000000000165 -923.350217784642 -0.000000000057 -923.350217785 18 9.185451955168e+02 -5.326133110755e+03 1.896333744564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 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= 35511 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064651. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.19D+02 2.01D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.33D+02 2.78D+00. 147 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.22D-01 1.00D-01. 147 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.40D-04 2.28D-03. 72 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.48D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.51D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 5.44D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 667 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.748 3.800 192.637 -9.531 -14.586 138.960 514.947 -6.781 361.376 -16.532 -42.688 233.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4013.100S 2017-05-16T12:11:38.000+02:00 -18.78465 -18.73838 -14.02176 -13.96947 -10.00925 -9.96265 -9.93310 -9.92979 -9.90849 -9.90767 -9.90729 -9.90647 -9.90570 -9.90537 -9.88276 -9.88173 -9.88125 -9.88062 -9.87705 -9.87477 -9.86972 -0.98294 -0.90767 -0.85338 -0.81569 -0.76855 -0.72125 -0.70348 -0.68222 -0.67893 -0.66723 -0.62650 -0.61694 -0.60919 -0.57069 -0.56108 -0.55638 -0.51729 -0.51346 -0.50558 -0.48484 -0.48080 -0.47284 -0.45329 -0.42115 -0.41852 -0.40751 -0.40440 -0.39588 -0.38887 -0.38641 -0.38145 -0.37696 -0.37180 -0.36632 -0.36079 -0.35072 -0.34845 -0.34223 -0.33862 -0.32716 -0.32413 -0.32028 -0.31487 -0.30281 -0.30141 -0.29943 -0.29497 -0.28866 -0.27699 -0.27481 -0.27261 -0.26886 -0.26692 -0.26061 -0.23587 -0.22727 -0.21256 -0.18359 -0.16003 -0.06333 -0.03709 0.02417 0.04860 0.06358 0.07747 0.08939 0.09514 0.09588 0.10073 0.10303 0.11136 0.11704 0.11939 0.12702 0.12863 0.13396 0.13969 0.15070 0.15201 0.15407 0.15574 0.15880 0.16052 0.16261 0.16761 0.17366 0.17677 0.18187 0.18301 0.18518 0.18934 0.19193 0.19440 0.19699 0.20742 0.21187 0.21645 0.21994 0.22543 0.22682 0.22783 0.23419 0.25043 0.25151 0.25444 0.26192 0.27050 0.27459 0.27729 0.28259 0.28497 0.28786 0.29717 0.30451 0.30760 0.31006 0.31246 0.31660 0.32625 0.33157 0.33824 0.33969 0.35062 0.35307 0.35655 0.35730 0.36060 0.36432 0.37132 0.37601 0.38864 0.39128 0.39811 0.40571 0.41051 0.41570 0.42284 0.42465 0.43099 0.43230 0.43910 0.44185 0.44822 0.46455 0.46894 0.47438 0.49210 0.49303 0.49886 0.50126 0.50474 0.52002 0.53420 0.53518 0.55025 0.55477 0.57182 0.58692 0.60029 0.62998 0.63377 0.65775 0.66264 0.68807 0.71250 0.71706 0.72382 0.75572 0.78563 0.79779 0.81542 0.84293 0.84637 0.85608 0.87281 0.89778 0.90749 0.91377 0.92513 0.93787 0.94873 0.95534 0.96452 0.97058 0.98104 0.99098 0.99613 1.00326 1.00781 1.00956 1.02859 1.05244 1.05870 1.06783 1.07521 1.08878 1.10318 1.10703 1.11664 1.13765 1.14306 1.14649 1.15747 1.16261 1.17830 1.18353 1.19135 1.19415 1.20600 1.22773 1.23561 1.27224 1.28791 1.30658 1.32451 1.35489 1.36130 1.37293 1.41404 1.47512 1.48393 1.58860 1.73249 1.80794 22.27775 22.48539 22.49138 22.52644 22.57415 22.57911 22.58602 22.61887 22.63161 22.64948 22.65804 22.66823 22.67550 22.68236 22.69428 22.71647 22.78087 31.47961 31.54970 41.55042 41.58424 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 47 48 49 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.302351 -0.273079 -0.347552 -0.684981 0.294230 -0.383714 -0.395282 -0.333846 -0.359179 -0.756544 -0.732469 -0.348614 -0.355821 -0.696079 0.198673 0.232761 -0.339720 -0.330028 -0.406065 -0.401086 0.499880 0.212556 0.188640 0.250412 0.214786 0.175752 0.227501 0.245322 0.185261 0.188694 0.224445 0.206527 0.237489 0.239907 0.205534 0.228510 0.184933 0.189190 0.194091 0.196008 0.208886 0.214914 0.210217 0.265653 0.265164 0.220670 0.218990 0.310194 0.310619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.302351 -0.273079 -0.097140 -0.064167 0.294230 0.017481 -0.004744 0.138977 0.014776 -0.088083 -0.058518 0.025509 0.034278 -0.062062 0.198673 0.232761 -0.074066 -0.064864 -0.185395 -0.182096 0.499880 0.00000 -1.59370365e+00 6.29245433e-01 3.94598271e-01 3.28748254e+02 3.80008831e+00 1.92637260e+02 -9.53147754e+00 -1.45861349e+01 1.38959821e+02 -24.0449 -6.9656 -2.4985 -0.0008 -0.0003 0.0015 5.5217 11.9239 19.4816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.8211 11.6165 19.1213 36.1343 37.2204 58.4878 64.7318 76.6881 96.7095 108.1941 120.0020 130.4601 142.6794 161.7877 207.7506 211.2492 225.4656 235.8346 246.8899 253.7991 282.5108 285.8647 295.2180 354.6361 358.2624 374.4633 405.7752 408.0961 410.0517 415.5544 418.1568 431.3067 474.9413 495.9129 506.2962 573.3316 595.8048 614.0192 633.7843 674.8226 722.5568 737.8242 740.8980 753.2296 756.1262 795.3145 822.1132 823.5733 842.8556 879.7657 887.4857 910.8661 915.4816 921.4101 941.7792 971.6167 972.5103 983.0598 987.4869 996.7762 1009.4913 1011.5866 1017.2231 1039.5087 1048.9295 1066.4512 1082.3854 1101.9576 1122.3260 1129.5755 1133.0310 1177.5227 1181.5907 1193.6511 1207.9956 1225.8220 1239.6856 1249.1412 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