Gaussian 09 GINC-KIMIK2076 CBGUSER 000195536 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.1965031999998 0 1 AuxInfo=1/0/N:20,22,15,16,17,18,19,11,10,12,9,13,21,6,8,5,7,14,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:44FOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s4;s8;s2s3s7;s12;s13;s13;s16;s17;s15;s1s18s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3087.inp" -scrdir="/scratch/" chk=000195536.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195536 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 19 16 16 14 12 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 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 22 22 22 21 14 22 14 5 6 12 7 10 23 9 11 24 8 14 25 9 13 26 27 28 11 29 30 31 32 15 33 34 16 17 20 35 18 36 19 37 21 38 21 39 40 41 42 43 44 1.3353 1.373 1.455 1.2133 1.5046 1.508 1.4951 1.5641 1.5549 1.1126 1.5473 1.5584 1.1091 1.5519 1.5187 1.1201 1.5442 1.5137 1.126 1.1023 1.1133 1.5448 1.0996 1.1022 1.1009 1.0999 1.5058 1.1167 1.1122 1.4062 1.4034 1.3309 1.0951 1.3964 1.0898 1.3969 1.094 1.3975 1.0883 1.3969 1.0881 1.0808 1.0792 1.0935 1.094 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 4 4 4 7 7 10 4 4 4 9 9 11 5 5 5 8 8 14 7 7 7 9 9 13 6 6 6 8 8 27 5 5 5 11 11 29 6 6 6 10 10 31 4 4 4 15 15 33 8 8 16 2 2 3 12 12 20 13 13 18 13 13 19 16 16 21 17 17 21 15 15 40 1 1 18 2 2 2 42 42 43 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 12 12 7 10 23 10 23 23 9 11 24 11 24 24 8 14 25 14 25 25 9 13 26 13 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 16 17 17 3 7 7 20 35 35 18 36 36 19 37 37 21 38 38 21 39 39 40 41 41 18 19 19 42 43 44 43 44 44 116.3087 101.3963 113.847 113.9254 104.8158 105.8792 111.982 111.8867 109.8262 112.1747 105.2942 105.3712 111.655 112.0174 110.1902 112.034 110.2394 105.8955 108.9751 116.8061 108.4783 106.1757 110.7668 112.0294 106.1692 114.0628 106.7323 106.5264 111.2357 110.523 108.2399 110.2967 109.3257 107.1006 104.67 112.337 110.3286 112.2015 111.2805 106.13 104.5825 110.82 111.8429 111.2919 112.1362 106.279 109.6539 107.5154 113.3006 108.4899 111.1171 106.5498 118.4859 122.193 119.3193 121.0065 114.082 124.9098 122.8259 115.0455 122.1195 120.9661 120.0387 118.9952 120.9654 119.4718 119.5501 117.8602 120.8415 121.2983 117.9181 120.7809 121.3006 122.87 124.3086 112.8214 118.4825 118.549 122.9685 103.0428 107.7841 110.802 112.2203 111.874 110.7933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 D128 D129 D130 D131 D132 22 22 14 14 14 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 10 10 10 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 9 9 9 24 24 24 5 5 5 14 14 14 25 25 25 5 5 8 8 25 25 7 7 7 13 13 13 26 26 26 7 7 9 9 26 26 5 5 5 29 29 29 30 30 30 4 4 33 33 34 34 8 8 17 17 8 8 16 16 12 12 35 35 13 13 36 36 13 13 37 37 16 16 38 38 17 17 39 39 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 3 7 42 43 44 7 10 23 7 10 23 9 11 24 9 11 24 15 33 34 15 33 34 8 14 25 8 14 25 8 14 25 11 29 30 11 29 30 11 29 30 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 9 13 26 9 13 26 9 13 26 2 3 2 3 2 3 6 27 28 6 27 28 6 27 28 16 17 16 17 16 17 6 31 32 6 31 32 6 31 32 20 35 20 35 20 35 18 36 18 36 19 37 19 37 40 41 40 41 21 38 21 38 21 39 21 39 1 19 1 19 1 18 1 18 3.2828 -177.172 -157.4584 83.7275 -37.6496 -77.8595 40.5736 163.121 159.3603 -82.2066 40.3408 77.3414 -41.2295 -163.0842 -159.9324 81.4967 -40.3579 -70.0719 172.1634 54.7026 174.3043 56.5395 -60.9212 63.5242 -63.6871 -177.5294 -50.76 -177.9713 68.1865 -176.015 56.7737 -57.0686 -24.4214 -146.4166 95.3849 89.2059 -32.7894 -150.9879 -146.846 91.1588 -27.0398 -62.5026 174.6203 57.6226 51.5141 -71.363 171.6393 176.9552 54.0781 -62.9196 26.3376 -93.6853 147.9215 -87.6317 152.3454 33.9523 147.9465 27.9236 -90.4695 -47.3079 -175.9055 68.1935 73.5793 -55.0183 -170.9193 -166.557 64.8455 -51.0556 112.3799 -68.0955 -10.7741 168.7505 -131.8588 47.6658 47.0521 170.0592 -72.4283 174.5442 -62.4487 55.0637 -68.098 54.9091 172.4216 -82.2923 98.199 150.8683 -28.6405 33.3919 -146.1168 -1.2022 118.5043 -122.5928 120.8816 -119.4118 -0.509 -120.3688 -0.6623 118.2406 160.4503 -20.6311 -82.3943 96.5242 34.4214 -146.6601 -179.1754 0.8597 0.3479 -179.617 178.9209 -2.3843 -0.584 178.1108 178.7228 -1.2162 -0.1204 179.9406 0.0953 -179.8791 -179.9395 0.0862 0.3627 -179.8616 -178.3311 1.4446 179.715 -0.3261 -0.3107 179.6481 -179.9412 0.1 0.2844 -179.6745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13940 LenP2D= 44697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00165 0.00335 0.00389 0.00449 0.00601 0.00838 0.01182 0.01452 0.01595 0.01674 0.02026 0.02047 0.02069 0.02088 0.02111 0.02126 0.02129 0.02130 0.02131 0.02266 0.02790 0.02962 0.03007 0.03020 0.03520 0.03743 0.04034 0.04306 0.04400 0.04668 0.04860 0.04889 0.05144 0.05273 0.05335 0.05481 0.05709 0.05828 0.05961 0.06141 0.06525 0.06807 0.06930 0.06962 0.07920 0.08200 0.08534 0.08905 0.09716 0.09870 0.10190 0.10564 0.11437 0.12032 0.13195 0.14874 0.15170 0.15887 0.15985 0.15996 0.16000 0.16003 0.16023 0.16112 0.16142 0.16284 0.16520 0.17956 0.19238 0.21786 0.21875 0.22028 0.22414 0.23414 0.24300 0.24998 0.25055 0.25178 0.25221 0.25385 0.25464 0.26801 0.27009 0.27839 0.28345 0.29049 0.29412 0.30012 0.30588 0.31038 0.31504 0.31655 0.31879 0.32003 0.32329 0.32456 0.32547 0.32750 0.32791 0.33445 0.33464 0.33603 0.33733 0.33819 0.34143 0.34225 0.34366 0.34428 0.34611 0.34856 0.35023 0.35239 0.35984 0.36841 0.38850 0.41527 0.41928 0.45221 0.45929 0.46123 0.47933 0.51205 0.52312 0.60153 0.92668 RFO step: Lambda=-6.02468877D-08. 1 2 3 0.00152729 0.00000151 0.00000000 0.00000094 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D127 D128 D129 D130 D131 D132 2.67024 2.62743 2.80218 2.37059 2.82700 2.83548 2.81665 2.95903 2.96597 2.08232 2.92902 2.97344 2.08734 2.95645 2.88887 2.09458 2.93105 2.89583 2.09947 2.09318 2.08530 2.96079 2.08806 2.08688 2.08718 2.08754 2.86214 2.09683 2.11137 2.68446 2.67800 2.56265 2.07791 2.66701 2.07337 2.67007 2.06589 2.65461 2.06711 2.65241 2.06746 2.07010 2.07450 2.07695 2.08454 2.08355 2.01562 1.77093 1.99731 1.99207 1.86214 1.83606 1.92628 1.95997 1.90101 1.97438 1.87929 1.82920 1.91789 1.95716 1.91217 1.96455 1.91894 1.86656 1.87564 2.05109 1.90698 1.83617 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0.00017 0.00007 0.00007 0.00024 0.00015 -0.00244 -0.00266 -0.00244 -0.00266 -0.00264 -0.00287 -0.00038 -0.00032 -0.00031 -0.00027 -0.00021 -0.00020 -0.00032 -0.00025 -0.00024 0.00024 0.00023 0.00027 0.00026 0.00023 0.00022 -0.00025 -0.00023 -0.00004 -0.00002 0.00022 0.00024 0.00000 0.00002 -0.00006 0.00006 -0.00005 0.00007 0.00003 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00003 0.00000 -0.00001 2.67025 2.62747 2.80223 2.37053 2.82707 2.83547 2.81654 2.95897 2.96589 2.08230 2.92910 2.97339 2.08734 2.95648 2.88905 2.09461 2.93099 2.89580 2.09941 2.09318 2.08530 2.96084 2.08808 2.08689 2.08720 2.08755 2.86216 2.09683 2.11140 2.68446 2.67799 2.56263 2.07791 2.66702 2.07340 2.67002 2.06591 2.65461 2.06713 2.65246 2.06748 2.07012 2.07454 2.07696 2.08453 2.08357 2.01543 1.77098 1.99740 1.99204 1.86195 1.83596 1.92625 1.96023 1.90101 1.97442 1.87943 1.82906 1.91789 1.95720 1.91221 1.96448 1.91885 1.86630 1.87603 2.05121 1.90680 1.83622 1.93173 1.98746 1.81551 2.01764 1.85609 1.83552 1.93386 1.91746 1.88151 1.91398 1.92207 1.89432 1.81570 1.95931 1.91532 1.96540 1.94153 1.86759 1.80975 1.92972 1.95129 1.93732 1.96419 1.87263 1.94242 1.85473 1.98604 1.90392 1.90837 1.86463 2.07718 2.14492 2.06057 2.13713 1.99523 2.15082 2.17734 2.00670 2.09909 2.12459 2.08854 2.07004 2.11865 2.09164 2.07284 2.05889 2.12682 2.09746 2.06535 2.12368 2.09416 2.12022 2.12454 2.03842 2.07165 2.07326 2.13827 1.82841 1.91942 1.92593 1.94136 1.94141 1.90641 0.01390 -3.12429 -3.07487 1.12057 -0.98373 -1.32369 0.76158 2.89679 2.80571 -1.39221 0.74301 1.31347 -0.77324 -2.88793 -2.81227 1.38420 -0.73049 -1.16858 3.04393 0.99696 3.08486 1.01418 -1.03278 1.10542 -1.13967 -3.10395 -0.89739 3.14070 1.17642 -3.09858 0.93952 -1.02476 -0.45418 -2.58413 1.62463 1.56440 -0.56556 -2.63998 -2.55796 1.59527 -0.47916 -1.07778 3.08781 1.02657 0.92549 -1.19210 3.02983 3.12001 1.00241 -1.05883 0.48511 -1.59245 2.60552 -1.54872 2.65691 0.57170 2.56879 0.49124 -1.59398 -0.82478 -3.13270 1.16225 1.31458 -0.99333 -2.98158 -2.87960 1.09567 -0.89257 2.02997 -1.10819 -0.13603 3.00900 -2.26184 0.88318 0.81233 2.93198 -1.26774 3.10468 -1.05886 1.02461 -1.14889 0.97076 3.05422 -1.06804 2.10875 2.94946 -0.15694 0.90827 -2.19813 -0.01947 2.05285 -2.13122 2.10644 -2.10441 -0.00531 -2.08031 -0.00798 2.09113 2.37631 -0.77592 -1.86596 1.26500 0.16742 -2.98481 -3.11924 0.01692 -0.01113 3.12502 3.11252 -0.04007 0.00581 3.13640 3.10938 -0.03053 -0.02105 3.12222 0.00779 -3.14033 -3.12842 0.00664 0.00256 -3.14022 -3.12815 0.01226 3.13746 0.00108 0.00229 -3.13409 3.14066 -0.00616 0.00023 3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.009313 0.001527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.832033e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 22 22 22 21 14 22 14 5 6 12 7 10 23 9 11 24 8 14 25 9 13 26 27 28 11 29 30 31 32 15 33 34 16 17 20 35 18 36 19 37 21 38 21 39 40 41 42 43 44 1.413 1.3904 1.4829 1.2545 1.496 1.5005 1.4905 1.5659 1.5695 1.1019 1.55 1.5735 1.1046 1.5645 1.5287 1.1084 1.551 1.5324 1.111 1.1077 1.1035 1.5668 1.105 1.1043 1.1045 1.1047 1.5146 1.1096 1.1173 1.4206 1.4171 1.3561 1.0996 1.4113 1.0972 1.4129 1.0932 1.4048 1.0939 1.4036 1.0941 1.0954 1.0978 1.0991 1.1031 1.1026 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 5 5 6 4 4 4 7 7 10 4 4 4 9 9 11 5 5 5 8 8 14 7 7 7 9 9 13 6 6 6 8 8 27 5 5 5 11 11 29 6 6 6 10 10 31 4 4 4 15 15 33 8 8 16 2 2 3 12 12 20 13 13 18 13 13 19 16 16 21 17 17 21 15 15 40 1 1 18 2 2 2 42 42 43 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 12 12 7 10 23 10 23 23 9 11 24 11 24 24 8 14 25 14 25 25 9 13 26 13 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 16 17 17 3 7 7 20 35 35 18 36 36 19 37 37 21 38 38 21 39 39 40 41 41 18 19 19 42 43 44 43 44 44 115.4867 101.467 114.4376 114.1375 106.6929 105.1982 110.3675 112.298 108.9201 113.1238 107.6751 104.8056 109.887 112.137 109.5593 112.5605 109.9469 106.9458 107.4664 117.5187 109.2618 105.2049 110.6828 113.8718 104.0298 115.5992 106.3359 105.1712 110.7999 109.8563 107.8061 109.662 110.1281 108.5405 104.028 112.2582 109.7439 112.6065 111.2435 107.0071 103.6928 110.5625 111.804 110.9952 112.5374 107.2978 111.2903 106.2673 113.7904 109.0875 109.3451 106.8349 119.0215 122.8891 118.0595 122.4483 114.3158 123.2356 124.7564 114.9716 120.2693 121.7302 119.6653 118.6037 121.3926 119.8447 118.7598 117.9668 121.8578 120.1744 118.3336 121.6779 119.9885 121.4743 121.7263 116.7993 118.6954 118.7897 122.5142 104.7588 109.9694 110.3488 111.2278 111.2414 109.2316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D126 D127 D128 D129 D130 D131 22 22 14 14 14 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 10 10 10 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 9 9 9 24 24 24 5 5 5 14 14 14 25 25 25 5 5 8 8 25 25 7 7 7 13 13 13 26 26 26 7 7 9 9 26 26 5 5 5 29 29 29 30 30 30 4 4 33 33 34 34 8 8 17 17 8 8 16 16 12 12 35 35 13 13 36 36 13 13 37 37 16 16 38 38 17 17 39 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 3 7 42 43 44 7 10 23 7 10 23 9 11 24 9 11 24 15 33 34 15 33 34 8 14 25 8 14 25 8 14 25 11 29 30 11 29 30 11 29 30 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 9 13 26 9 13 26 9 13 26 2 3 2 3 2 3 6 27 28 6 27 28 6 27 28 16 17 16 17 16 17 6 31 32 6 31 32 6 31 32 20 35 20 35 20 35 18 36 18 36 19 37 19 37 40 41 40 41 21 38 21 38 21 39 21 39 1 19 1 19 1 18 1 0.7842 -179.0119 -175.9978 64.3912 -56.1761 -75.8343 43.6338 165.9742 160.7649 -79.767 42.5733 75.2706 -44.2873 -165.4595 -161.1239 79.3182 -41.854 -66.9787 174.3807 57.0999 176.7315 58.0909 -59.1899 63.3084 -65.3309 -177.8693 -51.4499 179.9108 67.3724 -177.5549 53.8058 -58.7326 -26.0377 -148.0684 93.0713 89.6277 -32.4031 -151.2634 -146.5796 91.3896 -27.4707 -61.7724 176.9047 58.8007 53.0104 -68.3125 173.5835 178.749 57.4261 -60.6779 27.7719 -91.2576 149.2629 -88.7516 152.2189 32.7394 147.1659 28.1364 -91.343 -47.2315 -179.4622 66.611 75.3636 -56.8671 -170.7939 -164.9455 62.8239 -51.1029 116.2371 -63.5572 -7.8789 172.3267 -129.6859 50.5198 46.5451 167.9825 -72.6388 177.8852 -60.6774 58.7013 -65.8307 55.6066 174.9853 -61.0543 120.9751 169.1314 -8.8393 52.1915 -125.7791 -1.0939 117.6379 -122.0924 120.7059 -120.5623 -0.2926 -119.1747 -0.4428 119.8269 136.1384 -44.4703 -106.9269 72.4644 9.579 -171.0297 -178.7049 0.9828 -0.6359 179.0518 178.3215 -2.3097 0.3324 179.7012 178.1578 -1.7526 -1.2033 178.8863 0.4446 -179.9273 -179.2463 0.3818 0.1449 -179.9217 -179.2306 0.7029 179.7638 0.062 0.1292 -179.5726 179.9476 -0.3509 0.013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.1965031999998 AuxInfo=1/0/N:20,22,15,16,17,18,19,11,10,12,9,13,21,6,8,5,7,14,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:44FOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s4;s8;s2s3s7;s12;s13;s13;s16;s17;s15;s1s18s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.796292 0.000000 7.064305 2.252420 0.000000 8.232940 3.222296 3.507689 0.000000 7.896384 3.399539 3.018840 1.504587 0.000000 7.922039 3.791391 4.637179 1.508015 2.331212 0.000000 6.377253 2.427617 2.426434 2.431830 1.564115 2.895288 0.000000 5.621555 2.792947 3.754639 2.920009 2.556267 2.551426 1.551949 0.000000 6.427443 3.015066 4.417301 2.428842 2.887487 1.547318 2.548075 1.544234 0.000000 8.436475 4.717092 4.489865 2.441679 1.554924 2.455082 2.584080 2.954638 3.240922 0.000000 8.471668 4.919906 5.330985 2.438975 2.453775 1.558399 3.267536 2.968436 2.575027 1.544844 0.000000 9.703612 4.424181 4.358961 1.495065 2.513541 2.517539 3.784363 4.398985 3.780184 3.158414 3.147399 0.000000 4.108554 2.886273 4.166162 4.259131 3.912859 3.920184 2.542070 1.513702 2.565567 4.403547 4.425867 5.753968 0.000000 6.346601 1.372992 1.213278 2.820995 2.460522 3.680865 1.518722 2.615516 3.250922 3.870366 4.473508 3.991017 3.080792 0.000000 10.154401 4.540930 3.914121 2.452941 3.063573 3.824820 4.200237 5.192530 4.832276 4.065086 4.460889 1.505773 6.404639 3.973264 0.000000 3.608214 4.018802 4.839623 5.355274 4.689047 5.033503 3.282375 2.509839 3.805183 4.963999 5.201831 6.832606 1.406244 3.949039 7.429784 0.000000 3.609211 2.705869 4.536420 4.780389 4.792881 4.461242 3.471763 2.554308 2.969413 5.489537 5.317755 6.222478 1.403422 3.477336 6.808412 2.424854 0.000000 2.348646 4.797432 5.719692 6.619278 6.016250 6.301820 4.540686 3.807002 4.955343 6.359134 6.559346 8.106161 2.438907 4.929550 8.635854 1.396416 2.812097 0.000000 2.348886 3.754206 5.465572 6.158397 6.099789 5.848707 4.682650 3.836771 4.337686 6.782801 6.652240 7.593436 2.436879 4.558248 8.102480 2.810938 1.396921 2.455389 0.000000 11.441621 5.816102 4.938944 3.695170 4.153596 4.977072 5.395067 6.449703 6.105314 4.944692 5.411089 2.492266 7.692645 5.181570 1.330904 8.663284 8.132416 9.884457 9.418714 0.000000 1.335344 4.655015 5.966480 6.923756 6.584176 6.607335 5.083216 4.286312 5.130895 7.116103 7.149348 8.402760 2.773215 5.153010 8.900012 2.393116 2.393712 1.397523 1.396865 10.191728 0.000000 6.289163 1.455041 2.656912 4.251544 4.581227 4.994233 3.767383 4.243968 4.323910 6.012603 6.233643 5.170357 4.158416 2.402727 4.957412 5.198991 3.648698 5.735644 4.363100 6.113838 5.347548 0.000000 8.540467 3.825876 2.746878 2.180535 1.112559 3.330540 2.205598 3.521153 3.947868 2.227431 3.386940 2.676139 4.735996 2.666637 2.686112 5.398343 5.588517 6.672055 6.830638 3.582886 7.266665 4.781454 0.000000 8.584214 4.438958 5.471556 2.176859 3.324427 1.109135 3.948874 3.513591 2.192946 3.388773 2.226136 2.674309 4.746670 4.544015 4.080557 5.934247 5.066135 7.134480 6.420468 5.136415 7.305230 5.474921 4.220200 0.000000 6.291887 3.200752 2.661130 3.415599 2.200061 3.857679 1.120057 2.182876 3.495931 2.890972 3.885402 4.646265 2.820358 2.123397 4.926191 3.059844 3.943112 4.277777 4.957836 6.002949 5.058800 4.431288 2.515555 4.949368 0.000000 6.013193 3.894826 4.552276 3.431342 2.817071 2.825243 2.156322 1.126012 2.157262 2.604844 2.629578 4.797888 2.128117 3.522327 5.716930 2.595868 3.371906 3.961898 4.514425 6.887509 4.709470 5.348188 3.788905 3.800114 2.405097 0.000000 6.358840 3.914045 5.467887 3.407017 3.861218 2.192071 3.502134 2.186470 1.102300 3.892372 2.922333 4.636194 2.851002 4.277568 5.811698 3.964941 3.138938 4.998029 4.361329 7.051503 5.122841 5.168269 4.955411 2.500983 4.320951 2.452731 0.000000 6.285463 2.382992 4.179543 2.616698 3.357332 2.170731 2.890515 2.182218 1.113328 4.081266 3.518331 3.885311 2.784103 3.041190 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2.187475 3.514065 3.936023 2.244111 3.403395 2.659803 4.768342 2.652460 2.655150 5.254052 5.836772 6.586044 7.066607 3.284225 7.355065 4.828654 0.000000 8.766760 4.540201 5.474266 2.144545 3.301698 1.104574 3.933969 3.508123 2.183763 3.402241 2.242661 2.646342 4.778983 4.562466 4.075330 6.017819 5.094443 7.241499 6.484315 5.189651 7.405219 5.635626 4.178426 0.000000 6.457350 3.193997 2.665107 3.408800 2.173089 3.835962 1.108404 2.195513 3.503316 2.874980 3.886236 4.631861 2.867599 2.110536 4.937832 2.906729 4.173462 4.203854 5.172240 5.738984 5.150790 4.432649 2.479747 4.918835 0.000000 6.117225 3.909331 4.559313 3.402632 2.770591 2.792530 2.127126 1.110994 2.146954 2.576696 2.611698 4.751885 2.115107 3.512435 5.698616 2.715055 3.283285 4.059272 4.461357 6.666669 4.736410 5.389429 3.738378 3.775742 2.382838 0.000000 6.521983 4.025702 5.546242 3.431700 3.856322 2.189890 3.514103 2.188332 1.107664 3.892020 2.904027 4.648661 2.876219 4.334479 5.877033 4.154369 2.990502 5.185462 4.294886 7.068222 5.207216 5.334249 4.936731 2.504533 4.325195 2.443161 0.000000 6.538084 2.518643 4.275357 2.661040 3.365808 2.160129 2.911663 2.191212 1.103493 4.104044 3.524705 3.932136 2.866837 3.110105 4.860143 4.249723 2.855986 5.269944 4.212475 6.170462 5.218898 3.677709 4.263574 2.492206 3.942870 3.072979 1.794976 0.000000 8.087443 5.106735 4.761047 3.361742 2.235649 3.249407 2.703814 2.944591 3.648262 1.104951 2.237563 4.203893 4.179828 4.163967 4.994666 4.430791 5.448676 5.804360 6.622097 5.566943 6.738708 6.486235 2.825464 4.244576 2.592071 2.244696 4.143924 4.569867 0.000000 9.614666 5.656856 5.012309 2.962514 2.203183 3.225426 3.500709 4.068147 4.269074 1.104331 2.219956 3.141419 5.512550 4.651732 3.869702 5.980504 6.653634 7.385132 7.946306 4.180167 8.229830 6.880288 2.424955 3.980324 3.663410 3.660851 4.887543 5.045173 1.776028 0.000000 9.666824 5.945171 6.167001 2.955994 3.213744 2.217321 4.286592 4.079963 3.498173 2.216919 1.104486 3.115980 5.535594 5.431098 4.497512 6.393712 6.317157 7.744832 7.679729 5.137799 8.275866 7.224721 3.964734 2.436927 4.870831 3.699561 3.709123 4.331134 2.978664 2.362657 0.000000 8.153009 5.439486 5.995625 3.364193 3.260446 2.233245 3.688775 2.966086 2.688846 2.236494 1.104679 4.192050 4.214620 5.044279 5.513600 4.987510 5.027454 6.266729 6.296382 6.339712 6.798680 6.867265 4.252620 2.817426 4.156832 2.309525 2.616319 3.755651 2.414941 2.976380 1.779261 0.000000 10.290442 4.929077 5.107938 2.092692 3.425562 2.701747 4.536117 4.903137 3.961987 3.984843 3.578770 1.109593 6.251863 4.690167 2.150412 7.370570 6.692007 8.648360 8.071969 3.169607 8.921939 5.628518 3.704845 2.379361 5.473704 5.311358 4.675701 3.916756 5.063136 4.075197 3.451195 4.572751 0.000000 10.563350 5.522496 5.170269 2.193969 2.818089 2.830739 4.302478 4.852802 4.302729 2.871820 2.864381 1.117289 6.355764 4.860282 2.159490 7.244264 7.123741 8.623305 8.521890 2.664609 9.155628 6.446298 2.948371 2.956828 4.983222 4.934047 5.012789 4.659392 3.964550 2.567073 2.545218 3.955564 1.788190 0.000000 10.074430 4.157453 3.384362 2.701269 3.310608 4.133261 4.147484 5.208824 4.906302 4.564042 4.990724 2.215669 6.337203 3.619978 1.099584 7.183002 6.914446 8.377152 8.148074 2.133387 8.776462 4.411804 2.889073 4.393791 4.864088 5.830747 5.937129 4.641517 5.456839 4.614816 5.231142 6.006859 2.635630 3.114195 0.000000 4.582908 4.257897 4.547415 5.311879 4.303725 5.175917 2.992906 2.734554 4.253657 4.512008 5.110636 6.698458 2.182795 3.807984 7.219685 1.097180 3.431462 2.162936 3.918833 8.095481 3.404890 5.462727 4.834790 6.195254 2.389773 2.614356 4.599536 4.753124 3.817873 5.434729 6.184455 4.846037 7.391017 7.009762 7.098406 0.000000 4.583329 3.150165 5.282046 4.737696 5.020620 4.118839 3.967026 2.814093 2.604134 5.624754 5.122474 6.107446 2.178387 4.081944 6.942167 3.429529 1.093221 3.922997 2.162851 8.239095 3.405738 4.104508 5.906309 4.487145 4.657733 3.602442 2.526996 2.216967 5.709874 6.692696 6.053112 4.932558 6.132408 6.789033 6.598579 4.343761 0.000000 2.649389 5.561756 6.223315 7.506889 6.673295 7.286951 5.207252 4.739816 6.054745 6.991838 7.412696 8.955919 3.471688 5.558563 9.426579 2.195006 3.923586 1.093868 3.445633 10.377304 2.171315 6.400493 7.177789 8.193444 4.715501 4.806303 6.180255 6.303373 6.305272 7.942818 8.501205 7.010640 9.535461 9.384548 9.130889 2.514194 5.016624 0.000000 2.646963 4.782741 6.791580 7.115874 7.158224 6.576872 5.824668 4.783412 5.033030 7.752123 7.414245 8.527336 3.465840 5.760484 9.223954 3.915621 2.194750 3.444683 1.094055 10.497307 2.168436 5.311239 7.943020 6.990872 6.183140 5.399399 4.833111 4.700948 7.594371 8.847066 8.399255 7.059960 8.601993 9.222151 8.759507 5.012601 2.513642 4.334261 0.000000 12.164666 6.428881 5.019125 4.536821 4.717690 5.916966 5.874256 7.114258 6.973409 5.545864 6.263473 3.540854 8.355876 5.584891 2.142486 8.999152 9.141035 10.253163 10.382369 1.095449 10.857639 6.659989 3.909686 6.175179 6.283727 7.482798 7.966719 6.929979 6.396730 5.089276 6.212095 7.347436 4.099304 3.756679 2.482435 8.668950 8.924935 10.868523 11.083536 0.000000 12.217285 6.770791 5.644312 4.041712 4.242939 5.139375 5.699255 6.717804 6.457697 4.568704 5.138092 2.814205 8.138622 5.883673 2.147043 8.830079 9.003028 10.185773 10.339839 1.097776 10.841888 7.356180 3.663940 5.333606 6.132872 6.856936 7.313672 6.658902 5.492127 3.890894 4.837681 6.218686 3.441735 2.473647 3.120131 8.442235 8.761677 10.825548 11.081385 1.868022 0.000000 6.233892 2.058440 3.780288 5.055923 5.439609 5.514323 4.511530 4.673588 4.644785 6.801345 6.851747 6.057480 4.416041 3.307714 6.076781 5.249259 4.006146 5.673340 4.535748 7.294515 5.330760 1.099073 5.732518 5.864398 5.191761 5.779988 5.346107 3.717431 7.149198 7.621265 7.684975 7.227621 6.097259 7.092500 5.212393 5.893174 3.746404 6.538660 4.722617 7.557756 8.189229 0.000000 7.635829 2.129065 2.758528 4.275175 4.682673 5.183349 4.161780 4.845496 4.801958 6.203123 6.471966 4.971802 5.087260 2.750696 4.632128 5.890601 5.117022 6.607711 5.923583 5.739727 6.595117 1.103093 4.684414 5.554413 4.860059 5.894059 5.741037 3.989908 6.712114 6.819042 7.180639 7.096567 5.108749 6.042276 3.648505 6.249211 4.866852 7.404387 6.303282 5.871642 6.716493 1.817340 0.000000 6.395688 2.133438 2.642907 5.189485 5.139479 5.962424 4.140285 4.801794 5.246978 6.597811 7.059295 6.164369 4.585144 2.696917 5.877559 5.019774 4.651967 5.471870 5.136281 6.907250 5.502931 1.102568 5.144064 6.555295 4.507956 5.816660 6.120001 4.577535 6.826250 7.319124 7.938160 7.508391 6.493999 7.136296 4.978831 5.403764 4.760677 6.125715 5.589865 7.007204 7.838552 1.817054 1.798247 0.000000 0.5747344 0.1628421 0.1462464 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13881 LenP2D= 44270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.41D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1002.42811537194 -1002.47685756021 -0.048742188265 -1002.71753740962 -0.240679849409 -1002.62067983319 0.096857576431 -1002.80689127942 -0.186211446236 -1002.81537949671 -0.008488217285 -1002.81649929355 -0.001119796844 -1002.81668179838 -0.000182504831 -1002.81668619646 -0.000004398081 -1002.81694748679 -0.000261290324 -1002.81695210147 -0.000004614688 -1002.81695023455 0.000001866924 -1002.81695276491 -0.000002530362 -1002.81695281502 -0.000000050106 -1002.81695281637 -0.000000001348 -1002.81695281655 -0.000000000186 -1002.81695281657 -0.000000000015 -1002.81695281658 -0.000000000014 -1002.81695282 18 9.987526886978e+02 -6.140967618455e+03 2.239512531654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.19177698e-01 8.61446294e-01 -4.81593280e-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 9 8 8 7 6 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 0.058637593 -0.015571894 -0.003463271 0.002249538 0.009532619 -0.007440198 -0.025578284 -0.040109027 0.043068743 -0.010325421 0.005777721 -0.001574564 0.001032868 -0.004253235 0.001968528 0.004484563 -0.006364863 -0.001395985 -0.001580091 0.003302062 0.012336964 -0.003369127 0.008816334 -0.000327297 -0.001246689 -0.003798083 -0.009472792 -0.003987083 0.001542580 0.006955966 -0.001658993 0.007035317 -0.004546712 0.009098755 0.001213771 -0.008271794 -0.005664382 0.007513758 0.001808584 0.017940947 0.035052378 -0.023804982 0.014488734 0.007051088 -0.003659746 -0.002322622 0.001522348 0.001924804 -0.002989629 -0.001917706 -0.009911705 0.002182696 0.000686039 0.003719450 -0.001870945 -0.000854402 -0.002370283 -0.019157365 -0.011959913 0.009321751 -0.036568038 0.009958780 0.003266445 0.003834890 -0.001680327 -0.003032950 0.003016674 0.001314670 -0.006472892 0.000576977 -0.003717359 0.002937516 -0.003676001 -0.001600656 -0.005669884 -0.000343135 -0.009613652 -0.002466416 0.002223125 0.003632238 -0.000032631 -0.004012521 0.006640713 0.003423536 0.003018756 0.000055222 0.002323540 -0.001869378 -0.000553162 0.000390432 -0.002868966 0.000310825 -0.000572922 0.003004934 0.001756450 -0.001117356 0.003527949 0.001481065 0.003691392 -0.002392621 0.000598847 0.001159077 0.000524845 -0.002709205 -0.000033119 -0.002336992 0.003260674 0.002998302 0.003432929 0.002404050 0.000618778 0.004681140 -0.000158969 0.001241580 0.004013118 -0.001889398 -0.002040145 0.000334921 -0.011556687 0.003255178 -0.006167305 0.012901405 -0.002370788 0.001635690 -0.006017678 -0.004685934 -0.004089300 -0.005551745 -0.003313926 0.000133247 -0.003482994 0.001637728 0.058637593 0.010488812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.83519319463 -1002.83521238258 -0.000019187947 -1002.83521225953 0.000000123044 -1002.83521246815 -0.000000208615 -1002.83521249106 -0.000000022913 -1002.83521250026 -0.000000009198 -1002.83521250045 -0.000000000193 -1002.83521250049 -0.000000000038 -1002.83521250045 0.000000000036 -1002.83521250 9 9.978273613534e+02 -6.083716677319e+03 2.211465209575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. Fock matrices will be formed incrementally for 20 cycles. (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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 F 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86133 1.02511 0.91700 1.10736 1.38393 1.42535 0.35609 0.50350 0.50100 1.13241 0.85925 0.95268 0.89499 1.22684 1.05948 1.12851 0.43061 0.26324 0.31396 1.13252 0.85915 0.97371 0.86291 1.04588 1.19266 1.14039 0.36427 0.32966 0.35834 1.15950 0.83070 0.83499 0.79877 0.93033 1.11898 0.93546 0.09979 0.31744 0.07090 1.17441 0.81392 0.72936 0.62238 0.86055 0.88963 0.82449 0.05950 0.13037 0.06726 1.17441 0.81397 0.72930 0.61434 0.87684 0.79718 0.89763 0.05682 0.03380 0.13994 1.17432 0.81388 0.72319 0.65279 0.87775 0.83550 0.91392 0.04056 0.01943 0.19401 1.17428 0.81395 0.71616 0.64268 0.86007 0.89442 0.87797 0.00480 0.11539 0.05027 1.17427 0.81409 0.71958 0.67756 0.85986 0.93374 0.87525 0.07667 0.22777 0.16080 1.17431 0.81419 0.72255 0.63917 0.92587 0.84983 0.87565 0.26550 0.09595 0.14285 1.17432 0.81420 0.72352 0.63059 0.92463 0.88831 0.83612 0.25448 0.15931 0.08729 1.17432 0.81414 0.73561 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-2.5029 1.9965 -1.4188 3.5019 -144.8969 -126.0326 -124.3329 -5.8546 2.0340 7.9925 -13.1428 5.7215 7.4212 -5.8546 2.0340 7.9925 -85.4038 -33.2347 -3.0637 15.8136 14.6197 18.4732 44.1992 7.1756 -18.3878 4.3790 -7963.4826 -1690.0776 -852.8951 -5.2741 91.4589 -9.2353 76.4974 165.1170 49.3646 -1481.7335 -1239.7300 -456.7239 6.0533 58.8199 -15.0863 0 -1002.8352125 2.822E-9 2.094E-5 -9.7713415,4.2538239,5.5175176,-4.3527572,1.5122297,5.942263 C01 [X(C18H22F1N1O2)] -0.9847236 0.7854818 -0.5581818 @ -0.000058808 0.000004251 -0.000006929 0.000042801 0.000004541 -0.000046111 -0.000008323 0.000011286 0.000011317 0.000000020 -0.000018314 0.000013822 0.000017521 0.000026742 0.000041908 0.000025597 0.000009568 -0.000022725 -0.000013323 0.000027866 0.000013143 -0.000023656 0.000026929 -0.000014746 0.000010299 0.000005969 0.000019899 0.000004510 -0.000017788 -0.000031284 -0.000019377 -0.000006307 0.000008957 -0.000040768 0.000035814 -0.000016896 0.000003262 0.000001337 -0.000048402 -0.000031359 -0.000046650 0.000008220 0.000012769 0.000012122 -0.000004258 0.000029478 0.000005421 0.000007752 0.000018881 -0.000025231 0.000014011 -0.000050545 0.000000832 -0.000015353 -0.000060396 0.000012561 0.000025270 0.000047839 -0.000012973 -0.000007606 0.000099245 -0.000026041 -0.000003972 -0.000017913 0.000032987 0.000018956 0.000007080 -0.000002397 -0.000006570 -0.000006043 -0.000006893 0.000000523 0.000020999 -0.000000648 -0.000002792 0.000003542 -0.000038218 0.000018084 0.000005477 -0.000004751 -0.000001841 0.000004281 -0.000012287 -0.000002163 0.000009209 0.000005266 0.000009307 0.000003194 0.000001991 0.000002157 0.000000107 0.000012776 -0.000009041 0.000004995 0.000003580 -0.000012759 0.000016016 -0.000001376 0.000007532 -0.000001928 -0.000003514 0.000011154 -0.000019566 -0.000007268 0.000008900 0.000004616 0.000002430 0.000005878 -0.000007139 -0.000004796 -0.000018646 0.000005231 0.000000844 0.000008045 0.000000021 -0.000012120 -0.000016539 -0.000013747 0.000009972 0.000018065 -0.000014970 0.000022211 0.000005180 -0.000003161 -0.000012146 -0.000002960 -0.000007797 -0.000005595 0.000009358 0.000001831 -0.000011986 0.000004154 281.1965031999998 AuxInfo=1/0/N:20,22,15,16,17,18,19,11,10,12,9,13,21,6,8,5,7,14,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:44FOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s4;s8;s2s3s7;s12;s13;s13;s16;s17;s15;s1s18s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000195536 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.1965031999998 0 1 AuxInfo=1/0/N:20,22,15,16,17,18,19,11,10,12,9,13,21,6,8,5,7,14,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:44FOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s4;s8;s2s3s7;s12;s13;s13;s16;s17;s15;s1s18s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22366.inp" -scrdir="/scratch/" chk=000195536-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 000195536 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 19 16 16 14 12 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 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000063 0.039977 0.008220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.250746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.5889042900 264 616 264 81 81 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 44 44 44 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 0 281.1965031999998 AuxInfo=1/0/N:20,22,15,16,17,18,19,11,10,12,9,13,21,6,8,5,7,14,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:44FOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s4;s8;s2s3s7;s12;s13;s13;s16;s17;s15;s1s18s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.010228 0.000000 7.404736 2.319150 0.000000 8.484505 3.386768 3.548327 0.000000 8.067934 3.473968 3.014626 1.495985 0.000000 8.096574 3.903514 4.660115 1.500472 2.319888 0.000000 6.555392 2.453682 2.452106 2.456742 1.565852 2.892801 0.000000 5.761829 2.832516 3.814461 2.952996 2.563391 2.552557 1.564487 0.000000 6.609466 3.115711 4.484048 2.462940 2.894037 1.549970 2.562710 1.551046 0.000000 8.556318 4.809689 4.494659 2.435668 1.569526 2.469371 2.603898 2.978800 3.267451 0.000000 8.593969 5.037788 5.365960 2.435956 2.471917 1.573476 3.293918 2.989904 2.591574 1.566783 0.000000 9.965744 4.613076 4.403543 1.490505 2.510876 2.510403 3.807901 4.423170 3.806815 3.126689 3.115715 0.000000 4.230426 2.966501 4.318448 4.352196 3.955666 3.955848 2.595444 1.532408 2.609204 4.428358 4.446998 5.842258 0.000000 6.590522 1.390376 1.254464 2.898571 2.486822 3.717269 1.528724 2.644749 3.300638 3.910306 4.530556 4.081399 3.175313 0.000000 10.520453 4.796386 3.999934 2.480908 3.068419 3.843005 4.259649 5.262250 4.908736 4.017489 4.435256 1.514577 6.563336 4.119396 0.000000 3.703459 3.838670 4.668123 5.352448 4.608894 5.094382 3.165271 2.545273 3.908272 4.963917 5.293199 6.814836 1.420556 3.762472 7.401511 0.000000 3.707943 3.192464 5.089826 5.041233 4.998560 4.518567 3.718857 2.591332 2.986050 5.560780 5.294176 6.495998 1.417137 3.926188 7.253092 2.433137 0.000000 2.424081 4.688983 5.650431 6.669750 5.985801 6.385267 4.494384 3.859899 5.074789 6.372656 6.648345 8.144427 2.473580 4.835145 8.686233 1.411321 2.829880 0.000000 2.424262 4.172180 6.010593 6.420486 6.294982 5.929739 4.905168 3.889091 4.393761 6.852758 6.647728 7.877609 2.467936 4.967241 8.560871 2.821759 1.412941 2.462327 0.000000 11.658932 6.005652 4.837644 3.661116 3.942833 4.957124 5.246944 6.361550 6.123740 4.641089 5.244863 2.544554 7.694585 5.173716 1.356094 8.410121 8.489524 9.716637 9.788700 0.000000 1.413028 4.797522 6.225762 7.091451 6.677802 6.701254 5.185175 4.348909 5.233499 7.164043 7.198067 8.576923 2.817399 5.320875 9.171584 2.413434 2.418461 1.404759 1.403596 10.311167 0.000000 6.542088 1.482851 2.716031 4.458252 4.680294 5.154678 3.811294 4.312409 4.467272 6.131946 6.392437 5.427830 4.268983 2.430291 5.292999 5.002183 4.222499 5.600145 4.910951 6.444120 5.532689 0.000000 8.706828 3.854959 2.684223 2.144677 1.101915 3.304534 2.187476 3.514065 3.936023 2.244111 3.403395 2.659802 4.768343 2.652460 2.655149 5.254052 5.836773 6.586044 7.066608 3.284224 7.355066 4.828654 0.000000 8.766759 4.540201 5.474265 2.144544 3.301698 1.104574 3.933968 3.508123 2.183763 3.402242 2.242661 2.646342 4.778983 4.562466 4.075329 6.017819 5.094442 7.241499 6.484314 5.189650 7.405220 5.635626 4.178426 0.000000 6.457349 3.193996 2.665107 3.408800 2.173089 3.835961 1.108403 2.195513 3.503316 2.874980 3.886236 4.631860 2.867599 2.110535 4.937832 2.906729 4.173462 4.203854 5.172240 5.738984 5.150790 4.432649 2.479747 4.918835 0.000000 6.117224 3.909331 4.559313 3.402632 2.770590 2.792530 2.127126 1.110994 2.146955 2.576696 2.611698 4.751885 2.115107 3.512435 5.698616 2.715055 3.283285 4.059272 4.461357 6.666669 4.736410 5.389429 3.738379 3.775742 2.382837 0.000000 6.521983 4.025702 5.546242 3.431701 3.856322 2.189890 3.514103 2.188333 1.107664 3.892021 2.904027 4.648661 2.876219 4.334479 5.877033 4.154370 2.990503 5.185462 4.294887 7.068222 5.207217 5.334249 4.936731 2.504533 4.325195 2.443162 0.000000 6.538084 2.518643 4.275357 2.661040 3.365808 2.160129 2.911663 2.191212 1.103492 4.104044 3.524705 3.932136 2.866837 3.110105 4.860143 4.249723 2.855986 5.269943 4.212475 6.170462 5.218899 3.677709 4.263574 2.492206 3.942870 3.072979 1.794976 0.000000 8.087443 5.106736 4.761047 3.361743 2.235649 3.249407 2.703814 2.944592 3.648263 1.104951 2.237564 4.203893 4.179828 4.163967 4.994666 4.430792 5.448677 5.804359 6.622097 5.566943 6.738709 6.486235 2.825464 4.244576 2.592071 2.244697 4.143925 4.569867 0.000000 9.614666 5.656855 5.012308 2.962515 2.203183 3.225426 3.500709 4.068147 4.269074 1.104330 2.219956 3.141419 5.512550 4.651732 3.869702 5.980504 6.653634 7.385132 7.946306 4.180167 8.229830 6.880287 2.424954 3.980324 3.663409 3.660851 4.887543 5.045173 1.776027 0.000000 9.666824 5.945171 6.167001 2.955994 3.213744 2.217321 4.286592 4.079963 3.498174 2.216919 1.104487 3.115981 5.535594 5.431098 4.497513 6.393712 6.317157 7.744831 7.679729 5.137799 8.275867 7.224721 3.964734 2.436927 4.870831 3.699561 3.709123 4.331134 2.978664 2.362657 0.000000 8.153009 5.439486 5.995625 3.364193 3.260445 2.233245 3.688774 2.966085 2.688846 2.236494 1.104679 4.192049 4.214620 5.044278 5.513599 4.987510 5.027454 6.266728 6.296383 6.339711 6.798680 6.867264 4.252620 2.817426 4.156831 2.309525 2.616319 3.755651 2.414942 2.976380 1.779261 0.000000 10.290442 4.929077 5.107937 2.092691 3.425562 2.701747 4.536118 4.903137 3.961987 3.984844 3.578770 1.109592 6.251864 4.690168 2.150412 7.370570 6.692008 8.648360 8.071969 3.169607 8.921940 5.628518 3.704845 2.379360 5.473704 5.311359 4.675701 3.916756 5.063136 4.075197 3.451195 4.572750 0.000000 10.563349 5.522496 5.170269 2.193969 2.818089 2.830739 4.302478 4.852802 4.302729 2.871820 2.864381 1.117289 6.355764 4.860282 2.159491 7.244264 7.123741 8.623305 8.521889 2.664610 9.155628 6.446298 2.948371 2.956828 4.983222 4.934047 5.012789 4.659392 3.964550 2.567073 2.545218 3.955564 1.788189 0.000000 10.074430 4.157453 3.384361 2.701269 3.310608 4.133261 4.147485 5.208824 4.906303 4.564042 4.990724 2.215670 6.337203 3.619977 1.099584 7.183002 6.914446 8.377152 8.148074 2.133387 8.776462 4.411804 2.889073 4.393791 4.864088 5.830747 5.937130 4.641517 5.456839 4.614816 5.231142 6.006859 2.635631 3.114195 0.000000 4.582908 4.257897 4.547414 5.311879 4.303725 5.175917 2.992906 2.734554 4.253657 4.512008 5.110636 6.698457 2.182796 3.807984 7.219684 1.097181 3.431462 2.162937 3.918834 8.095481 3.404891 5.462727 4.834790 6.195254 2.389772 2.614356 4.599537 4.753125 3.817873 5.434729 6.184455 4.846037 7.391017 7.009762 7.098405 0.000000 4.583329 3.150165 5.282046 4.737696 5.020619 4.118839 3.967025 2.814092 2.604133 5.624755 5.122473 6.107445 2.178387 4.081943 6.942167 3.429529 1.093221 3.922997 2.162851 8.239095 3.405738 4.104508 5.906309 4.487145 4.657732 3.602442 2.526996 2.216967 5.709874 6.692696 6.053112 4.932557 6.132409 6.789032 6.598579 4.343761 0.000000 2.649389 5.561756 6.223315 7.506890 6.673295 7.286951 5.207252 4.739816 6.054746 6.991839 7.412696 8.955919 3.471688 5.558563 9.426579 2.195006 3.923586 1.093868 3.445633 10.377304 2.171315 6.400493 7.177790 8.193444 4.715501 4.806303 6.180256 6.303373 6.305273 7.942818 8.501205 7.010640 9.535461 9.384548 9.130889 2.514194 5.016624 0.000000 2.646963 4.782741 6.791580 7.115874 7.158224 6.576872 5.824667 4.783412 5.033030 7.752124 7.414245 8.527336 3.465839 5.760484 9.223954 3.915621 2.194750 3.444684 1.094055 10.497307 2.168436 5.311239 7.943021 6.990872 6.183140 5.399400 4.833111 4.700948 7.594371 8.847066 8.399255 7.059960 8.601993 9.222151 8.759507 5.012602 2.513643 4.334261 0.000000 12.164666 6.428880 5.019124 4.536821 4.717690 5.916965 5.874257 7.114258 6.973409 5.545864 6.263473 3.540855 8.355876 5.584891 2.142486 8.999152 9.141035 10.253162 10.382368 1.095449 10.857639 6.659989 3.909685 6.175178 6.283727 7.482798 7.966719 6.929979 6.396730 5.089275 6.212095 7.347435 4.099304 3.756679 2.482435 8.668949 8.924934 10.868523 11.083536 0.000000 12.217284 6.770790 5.644311 4.041712 4.242939 5.139374 5.699254 6.717804 6.457697 4.568704 5.138092 2.814205 8.138622 5.883672 2.147043 8.830079 9.003027 10.185773 10.339838 1.097776 10.841888 7.356179 3.663939 5.333606 6.132872 6.856935 7.313671 6.658902 5.492127 3.890894 4.837681 6.218685 3.441734 2.473647 3.120131 8.442234 8.761676 10.825548 11.081385 1.868022 0.000000 6.233892 2.058441 3.780289 5.055923 5.439609 5.514323 4.511530 4.673589 4.644785 6.801346 6.851746 6.057480 4.416042 3.307714 6.076782 5.249260 4.006146 5.673340 4.535747 7.294515 5.330760 1.099074 5.732518 5.864398 5.191761 5.779988 5.346107 3.717432 7.149198 7.621265 7.684976 7.227621 6.097260 7.092501 5.212393 5.893175 3.746405 6.538660 4.722617 7.557756 8.189228 0.000000 7.635829 2.129065 2.758528 4.275175 4.682673 5.183349 4.161780 4.845496 4.801958 6.203124 6.471966 4.971802 5.087260 2.750696 4.632128 5.890601 5.117022 6.607711 5.923582 5.739726 6.595117 1.103093 4.684414 5.554413 4.860058 5.894059 5.741038 3.989908 6.712114 6.819042 7.180640 7.096566 5.108749 6.042276 3.648504 6.249211 4.866852 7.404387 6.303282 5.871642 6.716493 1.817340 0.000000 6.395689 2.133438 2.642907 5.189485 5.139479 5.962424 4.140285 4.801794 5.246978 6.597812 7.059295 6.164368 4.585145 2.696917 5.877559 5.019774 4.651967 5.471871 5.136281 6.907249 5.502931 1.102567 5.144064 6.555295 4.507956 5.816660 6.120001 4.577535 6.826250 7.319124 7.938160 7.508390 6.493999 7.136296 4.978830 5.403764 4.760677 6.125715 5.589865 7.007203 7.838551 1.817054 1.798247 0.000000 C18H22FNO2 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 0 281.1965031999998 AuxInfo=1/0/N:20,22,15,16,17,18,19,11,10,12,9,13,21,6,8,5,7,14,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:44FOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s4;s8;s2s3s7;s12;s13;s13;s16;s17;s15;s1s18s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5747344 0.1628421 0.1462464 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= 15576 NPrTT= 79134 LenC2= 13881 LenP2D= 44270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.41D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1002.46483145235 -1002.47230148966 -0.007470037308 -1002.69290631347 -0.220604823814 -1001.88139334005 0.811512973421 -1002.75664862031 -0.875255280263 -1002.83142408528 -0.074775464973 -1002.83491697149 -0.003492886204 -1002.83505371118 -0.000136739691 -1002.83508345711 -0.000029745935 -1002.83522550867 -0.000142051555 -1002.83522493550 0.000000573173 -1002.83522613222 -0.000001196722 -1002.83522629069 -0.000000158467 -1002.83522638858 -0.000000097890 -1002.83522639422 -0.000000005649 -1002.83522639440 -0.000000000180 -1002.83522639442 -0.000000000012 -1002.83522639445 -0.000000000037 -1002.83522639 18 9.978273071727e+02 -6.083716620721e+03 2.211465182864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135298. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.35D+02 8.38D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.07D+02 2.17D+00. 132 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 6.94D-01 7.17D-02. 132 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.67D-04 1.60D-03. 79 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 4.95D-08 2.21D-05. 5 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 7.00D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.83D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 614 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.329 6.439 163.118 12.771 2.326 174.773 399.779 15.866 262.335 38.449 3.262 362.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5230.400S Wed Nov 1 15:54:29 2017 -24.26651 -18.80223 -18.75118 -13.99063 -10.02135 -9.98438 -9.94616 -9.93113 -9.92936 -9.92597 -9.92244 -9.91854 -9.91759 -9.91531 -9.91416 -9.91348 -9.91111 -9.90517 -9.90066 -9.89890 -9.89416 -9.89280 -1.09358 -1.00275 -0.92248 -0.86120 -0.79023 -0.75015 -0.71569 -0.70218 -0.68695 -0.68428 -0.67164 -0.65260 -0.61511 -0.59847 -0.57524 -0.56002 -0.53027 -0.52527 -0.51367 -0.49704 -0.48240 -0.47832 -0.46020 -0.44561 -0.43159 -0.42679 -0.41913 -0.41183 -0.40834 -0.40657 -0.39767 -0.39444 -0.38590 -0.38436 -0.38158 -0.37001 -0.36774 -0.36134 -0.35774 -0.34606 -0.34062 -0.33791 -0.32738 -0.32179 -0.31142 -0.31038 -0.30611 -0.29938 -0.29597 -0.28846 -0.28296 -0.27881 -0.27131 -0.25066 -0.23465 -0.22912 -0.22023 -0.21170 -0.17435 -0.04725 -0.03900 -0.03450 -0.02793 0.04348 0.05273 0.06364 0.08177 0.08812 0.09139 0.09310 0.09432 0.10123 0.10568 0.11084 0.11733 0.12407 0.12834 0.13609 0.13717 0.14267 0.14568 0.14678 0.15252 0.15417 0.15700 0.16591 0.16980 0.17499 0.18226 0.18707 0.18826 0.19309 0.19771 0.19935 0.20270 0.20843 0.21810 0.22437 0.23170 0.23412 0.24278 0.24475 0.25011 0.27039 0.27319 0.27536 0.27970 0.28263 0.28957 0.29260 0.29713 0.30187 0.30649 0.30778 0.31767 0.32204 0.33360 0.33501 0.33938 0.35173 0.35357 0.36034 0.36485 0.36673 0.37218 0.37666 0.38875 0.39565 0.39875 0.39953 0.41148 0.41407 0.41783 0.41826 0.42764 0.43912 0.44446 0.45002 0.45947 0.46320 0.47032 0.48039 0.49201 0.49303 0.50294 0.51135 0.51648 0.52374 0.53201 0.53541 0.56228 0.57197 0.57293 0.59956 0.60279 0.61079 0.62581 0.63362 0.64936 0.65602 0.68068 0.72220 0.73546 0.74806 0.76773 0.77881 0.80759 0.81104 0.83133 0.83647 0.86364 0.87780 0.89730 0.90325 0.90515 0.91025 0.91850 0.92236 0.93030 0.94211 0.95685 0.96534 0.97190 0.98366 1.00051 1.00479 1.02453 1.03933 1.04584 1.06269 1.06379 1.06650 1.07837 1.08646 1.09557 1.11050 1.12482 1.13328 1.15654 1.17961 1.19915 1.20790 1.21868 1.22867 1.23291 1.25880 1.27193 1.30283 1.31075 1.37731 1.40280 1.41691 1.44207 1.47587 1.53507 1.58343 1.61254 1.70811 1.78871 1.93868 22.31207 22.42723 22.44226 22.50639 22.52368 22.55044 22.56828 22.59864 22.60701 22.62317 22.63933 22.68548 22.68917 22.69258 22.70139 22.71796 22.73751 22.77912 31.56401 41.51666 41.58351 52.99703 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 F O O N C 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 -0.211653 -0.261955 -0.259471 -0.096817 -0.171728 -0.134420 -0.245507 -0.149710 -0.519628 -0.506036 -0.492578 -0.440956 0.481609 0.247139 -0.037759 -0.384929 -0.356485 -0.390774 -0.402438 -0.588271 0.317668 -0.504422 0.293075 0.229231 0.250540 0.219223 0.201842 0.235288 0.219208 0.238055 0.233512 0.218247 0.219342 0.190609 0.238197 0.228652 0.244242 0.251645 0.250331 0.220548 0.214930 0.227940 0.239434 0.245030 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 22 F O O N C C C C C C C C C C C C C C C C C C -0.211653 -0.261955 -0.259471 -0.096817 0.121347 0.094812 0.005033 0.069513 -0.082498 -0.048772 -0.040819 -0.031005 0.481609 0.247139 0.200438 -0.156278 -0.112243 -0.139129 -0.152107 -0.152792 0.317668 0.207982 0.00000 -9.64476475e-01 -8.03517517e-01 5.67837837e-01 2.53328558e+02 6.43923373e+00 1.63117988e+02 1.27706399e+01 2.32590304e+00 1.74772763e+02 -12.3654 -7.9833 -3.6037 -0.0004 -0.0003 0.0008 28.6990 33.3737 46.9613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6073 33.3623 46.9410 48.1984 53.5202 73.8998 87.6072 92.7979 119.3402 126.6964 164.3376 183.2060 200.4508 208.0688 228.3939 257.4008 295.1329 305.4765 325.7143 342.5709 361.0959 385.0309 411.0173 422.0556 441.2897 482.5991 502.2864 510.7491 567.5045 576.2059 601.5437 623.1356 631.4031 701.8192 715.3849 732.2914 752.8040 771.5215 778.8762 791.2445 813.5557 815.5624 826.1534 833.6009 870.3499 893.2103 914.5516 917.7685 942.3026 942.8246 944.1733 954.0072 957.8316 975.5391 994.7438 1005.7246 1006.7349 1021.4297 1024.6339 1043.3600 1080.2085 1098.0814 1101.7897 1110.2004 1131.9210 1139.9230 1145.3660 1148.7052 1155.9829 1180.7802 1198.3318 1200.0985 1206.6301 1213.2936 1223.5674 1234.4207 1245.0396 1252.5761 1270.2661 1275.4327 1279.6874 1288.2577 1298.4740 1301.0121 1311.3817 1327.4511 1337.4531 1355.0901 1365.0817 1386.1328 1407.2995 1419.2948 1427.1350 1450.4615 1453.4030 1461.0784 1462.7808 1470.6414 1485.5962 1497.5654 1602.2257 1613.6201 1621.8611 1659.0762 2880.0102 2960.7482 2984.4622 2992.8690 2999.1189 3002.0496 3004.2968 3014.3081 3039.1993 3052.6499 3068.6232 3072.1947 3078.2867 3086.1928 3107.1395 3109.2401 3122.0819 3147.3878 3157.8084 3171.4416 3178.1795 3197.2269 3.9329 5.0071 3.9708 4.9091 4.0719 2.4856 1.3043 3.2549 4.6015 3.0260 5.1326 4.2606 3.7990 2.9744 2.8544 3.8867 4.2627 2.9470 3.0726 5.6983 4.6426 2.6814 2.9425 2.9860 3.3996 3.6670 4.1071 3.4248 3.5932 3.3910 1.7156 4.0155 6.2309 4.1369 4.2969 4.0371 4.0209 2.9382 3.3416 2.4796 3.0401 1.3668 1.8983 2.5181 2.5938 2.7303 2.4282 1.8476 1.8645 1.4747 2.0443 1.7301 1.3715 2.9966 2.2787 1.2773 2.7225 1.9586 1.9616 2.2307 2.8161 2.6705 1.4186 1.2855 1.9231 1.7473 1.5618 1.5066 1.5694 1.4917 1.7627 1.6041 2.1325 1.4452 1.6301 1.6765 1.5484 1.3588 1.4048 1.2649 1.3939 1.3208 1.3695 1.4233 1.3708 1.3903 1.4181 1.6628 1.5048 3.8974 2.7745 1.1999 1.2046 1.0512 1.0916 1.0833 1.0513 1.0789 1.0923 2.5994 7.4904 6.3906 9.8142 4.7625 1.0677 1.0799 1.0889 1.0637 1.0794 1.0613 1.0293 1.0632 1.0872 1.1031 1.0921 1.0976 1.1026 1.0602 1.1045 1.0942 1.0894 1.1048 1.0878 1.0951 1.0966 1.1139 0.0019 0.0033 0.0052 0.0067 0.0069 0.0080 0.0059 0.0165 0.0386 0.0286 0.0817 0.0843 0.0899 0.0759 0.0877 0.1517 0.2188 0.1620 0.1921 0.3940 0.3567 0.2342 0.2929 0.3134 0.3901 0.5032 0.6105 0.5264 0.6818 0.6633 0.3658 0.9187 1.4636 1.2005 1.2956 1.2755 1.3426 1.0305 1.1944 0.9147 1.1855 0.5356 0.7634 1.0310 1.1576 1.2834 1.1966 0.9169 0.9754 0.7724 1.0737 0.9277 0.7413 1.6802 1.3285 0.7612 1.6257 1.2040 1.2134 1.4307 1.9361 1.8972 1.0146 0.9335 1.4517 1.3378 1.2071 1.1713 1.2356 1.2254 1.4914 1.3612 1.8293 1.2534 1.4378 1.5051 1.4142 1.2560 1.3355 1.2124 1.3449 1.2915 1.3605 1.4194 1.3889 1.4434 1.4945 1.7990 1.6522 4.4120 3.2375 1.4241 1.4455 1.3030 1.3586 1.3625 1.3254 1.3749 1.4204 3.4347 11.3293 9.8038 15.2101 7.7236 5.2177 5.5772 5.7145 5.6136 5.7203 5.6354 5.4739 5.6916 5.9166 6.0566 6.0591 6.1039 6.1557 5.9495 6.2825 6.2325 6.2563 6.4484 6.3913 6.4895 6.5264 6.7090 0.0381 0.4799 1.7293 0.3457 0.0586 0.5490 0.5547 0.5201 0.1992 0.5867 2.3303 1.7305 1.0104 0.2007 2.0441 5.6482 4.3345 3.2957 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