Gaussian 09 GINC-KIMIK2063 CBGUSER 000207082 EM64L-G09RevD.01 9-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 314.2295999999998 0 1 AuxInfo=1/0/N:22,23,24,25,18,19,20,21,7,8,10,11,9,5,14,15,16,17,6,13,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:46OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s3s14;s3s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3109.inp" -scrdir="/scratch/" chk=000207082.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 000207082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 6 12 12 16 17 9 10 11 6 7 8 26 9 27 10 28 29 11 30 31 32 33 34 35 36 37 13 14 15 38 16 18 17 19 20 21 22 39 23 40 24 41 25 42 24 43 25 44 45 46 1.4676 1.3783 1.2028 1.3921 1.3943 1.4999 1.5031 1.5028 1.5478 1.5439 1.5433 1.1112 1.5451 1.1075 1.5485 1.1037 1.1034 1.5474 1.1122 1.1018 1.1129 1.1079 1.1083 1.1087 1.1084 1.1087 1.5301 1.505 1.5029 1.1298 1.4029 1.4034 1.403 1.4036 1.4043 1.4036 1.3944 1.1004 1.3954 1.0906 1.3927 1.0882 1.393 1.0881 1.4034 1.0882 1.4028 1.0885 1.0904 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 6 16 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 28 5 5 5 11 11 30 4 4 4 6 6 32 4 4 4 7 7 34 4 4 4 8 8 36 1 1 2 12 12 12 14 14 15 13 13 16 13 13 17 3 3 14 3 3 15 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 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 13 13 13 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 23 23 23 24 24 24 25 25 25 12 17 10 11 11 7 8 26 8 26 26 5 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 2 13 13 14 15 38 15 38 38 16 18 18 17 19 19 14 20 20 15 21 21 22 39 39 23 40 40 24 41 41 25 42 42 24 43 43 25 44 44 22 45 45 23 46 46 118.6317 117.5868 108.7321 108.7211 108.7179 106.9295 108.8914 110.1006 109.2474 110.9557 110.6225 109.4781 103.749 107.6572 109.5955 112.2114 113.7321 108.8454 109.9081 110.6134 110.6696 110.8943 105.8921 109.0324 109.3999 110.4103 110.3965 110.9787 106.5956 111.1281 108.9663 108.7948 110.1265 111.1277 106.5651 111.8403 108.3659 108.033 111.0244 110.9314 106.4348 111.6863 108.1897 108.1601 111.0581 110.9472 106.6017 122.3244 106.6719 131.0019 108.215 110.0539 108.3464 112.9703 108.4642 108.6821 120.9615 121.206 117.8323 120.9343 121.3258 117.7395 123.7362 113.6839 122.5783 123.7545 113.5134 122.7267 120.5693 119.2932 120.1302 120.5182 119.593 119.888 118.1682 119.8108 122.0208 118.1182 119.8614 122.02 120.3617 119.9462 119.6919 120.4464 119.8357 119.7173 120.4891 119.6936 119.8173 120.4493 119.7074 119.8433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 12 12 12 6 6 17 17 16 16 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 1 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 2 2 2 12 12 15 15 38 38 12 12 14 14 38 38 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 3 3 14 14 3 3 15 15 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 1 1 1 1 1 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 12 12 16 16 17 17 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 9 27 2 13 14 20 15 21 6 32 33 6 32 33 7 34 35 7 34 35 8 36 37 8 36 37 1 9 27 1 9 27 1 9 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 14 15 38 14 15 38 16 18 16 18 16 18 17 19 17 19 17 19 3 20 3 20 22 39 22 39 3 21 3 21 23 40 23 40 24 41 24 41 25 42 25 42 24 43 24 43 25 44 25 44 22 45 22 45 23 46 23 46 20 45 20 45 21 46 21 46 79.8549 -163.2234 -42.3794 3.2486 -176.3215 1.5818 -177.958 -1.0604 178.119 -56.6393 -178.1645 66.024 61.5709 -59.9543 -175.7658 60.1743 -62.5305 -177.4657 -58.0379 179.2572 64.3221 -57.9608 179.5126 64.4068 60.2584 -62.2682 -177.374 175.1866 62.0137 -65.3451 57.2586 -55.9143 176.7269 -64.1838 -177.3567 55.2845 -58.4898 -179.8412 63.5835 59.2049 -62.1465 -178.7218 -178.5728 60.0758 -56.4994 59.3327 -61.4871 -178.4959 -57.1215 -177.9413 65.0499 -179.5437 59.6365 -57.3723 -120.9172 -0.0725 117.7764 -4.0777 116.767 -125.3841 122.4235 -116.7319 1.1171 -1.3368 119.8415 -122.0248 119.5483 -119.2734 -1.1397 -123.2397 -2.0614 116.0723 -2.4472 118.4232 -123.2031 117.7605 -121.3691 -2.9953 -124.275 -3.4046 114.9692 102.2022 -133.9161 -15.2108 -77.3165 46.5653 165.2705 120.1407 -60.0027 -1.9705 177.8861 -122.522 57.3346 -118.6234 61.5955 2.4504 -177.3308 122.8775 -56.9036 0.0244 179.5242 -179.8369 -0.3371 -179.4502 1.5325 0.4107 -178.6065 -1.0483 179.8462 178.7404 -0.3651 -179.9208 -0.2261 0.2913 179.986 179.6429 -0.5421 0.0971 179.9121 -179.103 1.1201 0.0859 -179.691 -0.2541 179.9074 178.7549 -1.0836 0.0514 179.7789 -179.6425 0.085 0.0744 179.972 -179.7363 0.1613 0.2713 -179.7474 -179.9569 0.0244 0.0037 -179.8937 179.8427 -0.0548 -0.3423 179.6765 179.9299 -0.0514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 16012 LenP2D= 50278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00136 0.00391 0.00557 0.00625 0.01095 0.01422 0.01546 0.01743 0.01795 0.02009 0.02024 0.02077 0.02077 0.02078 0.02084 0.02103 0.02109 0.02110 0.02111 0.02116 0.02118 0.02122 0.02138 0.02140 0.02214 0.02542 0.02902 0.03451 0.03665 0.03841 0.04043 0.04432 0.04452 0.04708 0.04852 0.05065 0.05235 0.05319 0.05564 0.05721 0.06269 0.06593 0.06793 0.07059 0.07459 0.07597 0.07712 0.07929 0.08084 0.08624 0.08672 0.09071 0.09178 0.09242 0.09790 0.11673 0.13002 0.14920 0.15176 0.15928 0.15979 0.16000 0.16000 0.16002 0.16003 0.16021 0.16041 0.17831 0.18420 0.20075 0.21848 0.22004 0.22280 0.22719 0.23063 0.24183 0.24488 0.24690 0.24858 0.24929 0.25194 0.25737 0.26195 0.26732 0.27191 0.27552 0.27798 0.29662 0.29767 0.30795 0.30825 0.31087 0.31806 0.31952 0.32408 0.32594 0.32664 0.32747 0.32777 0.32790 0.32799 0.32868 0.32988 0.33296 0.33316 0.33528 0.33642 0.34745 0.34774 0.34822 0.34999 0.35007 0.35026 0.35121 0.36867 0.38868 0.41269 0.41645 0.41678 0.44109 0.44697 0.45037 0.45077 0.45794 0.45961 0.46127 0.46294 0.46614 0.47517 0.53932 0.96560 RFO step: Lambda=-1.86605057D-08. 1 2 0.00063644 0.00000019 0.00000013 0.00000010 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 R50 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 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 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2.06893 2.67674 2.06897 2.06972 2.06970 2.03667 2.05931 1.90675 1.90946 1.90787 1.86443 1.92400 1.91226 1.90621 1.92341 1.93237 1.93245 1.87465 1.86723 1.89815 1.91642 1.97469 1.88713 1.90275 1.92398 1.94088 1.94076 1.86833 1.88952 1.91771 1.90266 1.93957 1.94098 1.87325 1.94558 1.89863 1.89265 1.90775 1.93327 1.88462 1.94320 1.88268 1.87998 1.93961 1.94012 1.87534 1.94343 1.87917 1.87894 1.94329 1.93935 1.87656 2.16681 1.91813 2.19821 1.88939 1.91956 1.86039 1.94774 1.91611 1.92822 2.10105 2.11980 2.06116 2.10523 2.11725 2.05968 2.13940 2.02144 2.12226 2.13755 2.02063 2.12493 2.11483 2.07234 2.09599 2.11514 2.07461 2.09338 2.08319 2.07413 2.12584 2.08171 2.07551 2.12596 2.08800 2.09641 2.09877 2.08808 2.09655 2.09854 2.09672 2.08795 2.09848 2.09659 2.08837 2.09820 1.50617 -2.70681 -0.58162 0.01811 -3.11486 0.20806 -2.91965 -0.21012 2.91904 -1.02119 -3.12607 1.11156 1.06675 -1.03813 -3.08368 1.02846 -1.10400 -3.12342 -1.06047 3.09026 1.07083 -1.04545 3.10289 1.08436 1.04181 -1.09304 -3.11157 3.13325 1.07735 -1.09194 1.06410 -0.99179 3.12209 -1.06664 -3.12253 0.99136 -1.06173 3.10920 1.06315 1.01899 -1.09327 -3.13933 -3.13779 1.03314 -1.01292 1.00532 -1.11578 3.11907 -1.03807 3.12403 1.07569 3.12413 1.00304 -1.04530 -2.13374 -0.03423 2.04028 -0.04156 2.05795 -2.15072 2.09282 -2.09085 -0.01634 0.02347 2.12268 -2.07265 2.11187 -2.07211 0.01575 -2.09102 0.00818 2.09604 0.00954 2.10694 -2.08491 2.11711 -2.06868 0.02265 -2.08032 0.01708 2.10841 1.84265 -2.30837 -0.21766 -1.29013 0.84204 2.93274 1.76917 -1.31919 -0.34566 2.84917 -2.48961 0.70522 -1.75280 1.33932 0.34438 -2.84668 2.48141 -0.70965 0.08575 -3.07050 -3.10732 0.01961 3.07563 -0.05826 -0.01390 3.13539 -0.08266 3.07210 3.10681 -0.02162 -3.07725 0.05253 0.01612 -3.13728 3.12000 -0.01488 -0.00786 3.14044 -3.12032 0.01542 0.00894 -3.13851 -0.00333 -3.14057 3.13045 -0.00678 0.00178 3.13827 -3.12787 0.00862 -0.00998 3.14012 3.12470 -0.00838 0.00968 -3.13957 -3.12589 0.00805 0.01550 -3.13466 -3.13046 0.00257 -0.01494 3.13435 3.13176 -0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000006 0.003380 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.058822e-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 R50 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 6 12 12 16 17 9 10 11 6 7 8 26 9 27 10 28 29 11 30 31 32 33 34 35 36 37 13 14 15 38 16 18 17 19 20 21 22 39 23 40 24 41 25 42 24 43 25 44 45 46 1.5052 1.3982 1.2487 1.4121 1.4142 1.4908 1.4966 1.4968 1.5467 1.5562 1.5524 1.1035 1.5607 1.1053 1.5753 1.1059 1.1068 1.5729 1.1047 1.106 1.1046 1.1044 1.1051 1.1045 1.1048 1.1048 1.5472 1.5286 1.5236 1.1042 1.4154 1.4151 1.4141 1.4148 1.4111 1.4107 1.4107 1.0969 1.4108 1.0971 1.4091 1.094 1.4091 1.0939 1.4166 1.0948 1.4165 1.0949 1.0953 1.0952 -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|-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 A89 A90 A91 A92 6 16 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 28 5 5 5 11 11 30 4 4 4 6 6 32 4 4 4 7 7 34 4 4 4 8 8 36 1 1 2 12 12 12 14 14 15 13 13 16 13 13 17 3 3 14 3 3 15 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 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 13 13 13 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 23 23 23 24 24 24 25 25 25 12 17 10 11 11 7 8 26 8 26 26 5 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 2 13 13 14 15 38 15 38 38 16 18 18 17 19 19 14 20 20 15 21 21 22 39 39 23 40 40 24 41 41 25 42 42 24 43 43 25 44 44 22 45 45 23 46 46 116.6891 117.9891 109.248 109.4007 109.3093 106.8214 110.2389 109.5697 109.2165 110.2011 110.7155 110.7169 107.4069 106.979 108.7594 109.8063 113.1466 108.1255 109.0209 110.23 111.2063 111.2004 107.0466 108.2626 109.8736 109.0126 111.1312 111.2118 107.3293 111.4739 108.7802 108.4408 109.3063 110.7693 107.9831 111.3392 107.8656 107.708 111.136 111.1635 107.4498 111.3526 107.6628 107.6524 111.3439 111.1211 107.5186 124.149 109.8971 125.9518 108.2589 109.983 106.5883 111.5964 109.7883 110.4758 120.3828 121.4533 118.0961 120.6191 121.3101 118.0124 122.5762 115.8231 121.5958 122.4722 115.7747 121.7491 121.1706 118.7381 120.0898 121.1873 118.8674 119.9418 119.3585 118.8391 121.8013 119.2728 118.918 121.8084 119.6331 120.1144 120.252 119.6387 120.1229 120.2377 120.1336 119.6293 120.2352 120.1259 119.6547 120.2179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 12 12 12 6 6 17 17 16 16 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 1 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 2 2 2 12 12 15 15 38 38 12 12 14 14 38 38 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 3 3 14 14 3 3 15 15 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 1 1 1 1 1 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 12 12 16 16 17 17 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 9 27 2 13 14 20 15 21 6 32 33 6 32 33 7 34 35 7 34 35 8 36 37 8 36 37 1 9 27 1 9 27 1 9 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 14 15 38 14 15 38 16 18 16 18 16 18 17 19 17 19 17 19 3 20 3 20 22 39 22 39 3 21 3 21 23 40 23 40 24 41 24 41 25 42 25 42 24 43 24 43 25 44 25 44 22 45 22 45 23 46 23 46 20 45 20 45 21 46 21 86.2662 -155.1202 -33.3543 1.0411 -178.4652 11.9375 -167.2714 -12.0564 167.2363 -58.5065 -179.1055 63.6921 61.1171 -59.4819 -176.6843 58.9175 -63.268 -178.9674 -60.7625 177.052 61.3526 -59.9032 177.7794 62.1309 59.6827 -62.6347 -178.2832 179.5176 61.7275 -62.5748 60.9663 -56.8238 178.8739 -61.1194 -178.9094 56.7883 -60.837 178.136 60.9095 58.3789 -62.6481 -179.8746 -179.7907 59.1822 -58.0442 57.5921 -63.9383 178.7032 -59.4822 178.9874 61.6289 178.9984 57.468 -59.8905 -122.2484 -1.9584 116.9053 -2.3801 117.9099 -123.2264 119.9213 -119.7887 -0.9249 1.3537 121.6288 -118.7401 121.0134 -118.7116 0.9196 -119.7927 0.4823 120.1135 0.5558 120.7235 -119.4479 121.3079 -118.5244 1.3042 -119.184 0.9838 120.8123 105.6377 -132.1957 -12.4132 -73.8575 48.309 168.0915 101.3635 -75.5851 -19.81 163.2414 -142.6475 40.4039 -100.43 76.736 19.7355 -163.0984 142.1795 -40.6544 4.9084 -175.9277 -178.0423 1.1216 176.2198 -3.3371 -0.7962 179.6468 -4.7286 176.0205 178.0139 -1.2371 -176.3137 3.0074 0.9239 -179.755 178.7683 -0.848 -0.449 179.9346 -178.7876 0.8772 0.5106 -179.8246 -0.189 -179.9392 179.362 -0.3882 0.1003 179.8076 -179.2136 0.4937 -0.5711 179.9153 179.0335 -0.4801 0.5542 -179.8845 -179.1006 0.4607 0.8853 -179.6041 -179.3648 0.1458 -0.8543 179.5869 179.4387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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9.745189 7.622150 9.045128 9.799549 10.881698 8.388946 10.254785 9.449594 11.108091 4.190443 4.408164 2.374152 2.971481 4.379133 3.405170 4.214323 3.675249 1.781401 0.000000 4.641379 6.435230 9.247992 2.112927 3.292571 3.949350 3.347460 2.227010 3.385199 2.674069 1.104829 5.874369 6.743170 7.024135 8.125430 8.280761 9.197092 6.306694 8.550734 8.841847 10.469712 7.010176 9.901197 8.267260 10.782005 4.207923 4.895006 3.469633 4.412837 2.960699 2.375233 3.652501 4.209254 3.654477 2.417451 0.000000 3.540295 5.699907 8.213435 2.112797 3.281521 3.336766 3.952417 2.224186 2.667670 3.389636 1.104837 4.868204 5.484821 5.929900 6.835508 7.292042 8.016602 5.306126 7.158979 8.007549 9.268099 6.235000 8.528843 7.541831 9.490047 4.190351 4.409185 4.436339 4.889848 2.369366 2.972590 2.411172 3.649902 4.208013 3.652160 1.782186 0.000000 2.366078 3.312328 3.886681 5.636389 4.699297 3.868851 6.153317 4.774728 4.560624 6.575482 5.343200 2.142054 1.104204 2.167671 2.171999 3.382705 3.384867 2.756903 2.762293 4.587419 4.591095 4.139108 4.144351 4.884519 4.889180 4.688493 4.299447 6.877680 6.454932 3.973450 5.671308 4.029317 5.222438 7.060888 7.432706 6.385317 4.930875 0.000000 3.117448 4.159570 4.638752 5.514801 4.192950 4.245643 5.724811 3.652203 5.046141 6.323934 4.604493 3.205364 2.762144 2.167503 4.206207 3.419431 4.915292 1.096860 5.211062 3.918456 6.309815 2.178257 6.542092 3.440228 7.008166 4.029607 5.003057 6.074658 6.330227 2.575275 4.164974 4.712412 6.032667 7.142114 6.899329 5.396589 4.295610 2.578132 0.000000 3.619035 3.924972 4.639509 6.592284 6.054607 4.736483 7.204446 6.566297 5.179663 7.458825 6.848029 3.242608 2.757970 4.207717 2.168835 4.915706 3.418379 5.213665 1.097082 6.310778 3.918521 6.544571 2.176910 7.009912 3.439400 6.139143 4.680588 8.141921 7.186005 6.049641 7.582332 4.672591 5.327796 7.574911 8.473083 7.947061 6.483395 2.586906 5.148854 0.000000 6.556737 5.434982 2.573077 9.695830 7.498075 7.587847 8.844935 7.721175 8.949630 10.026159 9.079230 5.451861 4.716788 3.444802 4.836587 2.162723 3.968354 3.915167 6.192967 1.093977 4.785227 3.451957 6.758991 2.192529 6.155392 6.652639 7.678017 9.034070 8.955296 6.931513 7.940055 8.891188 9.660224 10.671198 10.725005 9.869358 9.073028 5.509230 5.011941 6.974370 0.000000 6.782764 5.280590 2.574151 10.277062 8.554763 7.843412 9.760031 9.276945 9.018755 10.698232 10.259321 5.472923 4.714718 4.837699 3.445068 3.967263 2.163145 6.194463 3.914963 4.785637 1.093933 6.760015 3.451762 6.155860 2.192557 7.957857 7.498095 10.380058 9.514205 8.639869 9.934351 8.873601 9.287257 10.935415 11.685166 11.297196 10.161494 5.512334 6.973801 5.011984 4.567642 0.000000 5.394827 5.809497 5.316779 7.413188 5.739312 6.282965 7.125578 5.072987 7.225102 7.965113 6.269801 5.215162 4.743334 3.450443 5.954031 3.906989 6.152968 2.176843 7.194977 3.441434 7.494064 1.094834 8.376113 2.183612 8.504163 5.269570 6.964056 7.116567 7.758598 4.129525 5.047365 7.047046 8.247834 8.906900 8.338090 6.771000 6.128487 4.857128 2.509959 7.371048 4.362226 7.850639 0.000000 5.934850 5.507226 5.316641 8.865557 8.216839 6.890266 9.244656 8.926350 7.394915 9.581672 9.265746 5.256713 4.737038 5.953541 3.450430 6.151173 3.904706 7.195191 2.177007 7.493364 3.441175 8.376153 1.094852 8.503781 2.183351 8.163838 6.547219 10.194263 9.010847 8.445527 9.909788 6.998523 7.317040 9.534688 10.647983 10.368060 8.958933 4.862707 7.368352 2.507837 7.849755 4.361998 9.325944 0.000000 6.765785 6.309541 4.561329 9.315130 7.223727 7.696499 8.566101 6.988432 8.919697 9.676958 8.363458 6.076818 5.465484 3.938891 6.195135 3.426875 5.804426 3.438781 7.582773 2.170547 6.910269 2.183778 8.470238 1.095250 8.173665 6.454489 8.087900 8.534008 8.950022 6.144690 6.945684 8.842407 9.825154 10.521392 10.156510 8.943845 8.341237 5.963468 4.348965 8.097032 2.527224 6.911071 2.519698 9.529978 0.000000 7.192660 6.042525 4.562318 10.476623 9.262566 8.187225 10.349354 10.062633 9.055030 11.010381 10.731945 6.112884 5.460908 6.195649 3.939193 5.803211 3.425848 7.583786 3.438657 6.910592 2.170801 8.470982 2.183458 8.174069 1.095238 8.913752 7.744184 11.163245 10.027025 9.512606 10.904527 8.805682 9.082175 11.044527 12.074240 11.827700 10.538827 5.968118 8.095299 4.347519 6.911221 2.527719 9.530553 2.519043 9.058465 0.000000 0.3639078 0.1417989 0.1122305 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= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 15861 LenP2D= 49623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1091.41119211142 -1091.41715981033 -0.005967698909 -1091.67900744528 -0.261847634951 -1091.71350658176 -0.034499136478 -1091.80420909665 -0.090702514891 -1091.80884121195 -0.004632115299 -1091.80988940463 -0.001048192677 -1091.81000711724 -0.000117712614 -1091.81001940113 -0.000012283887 -1091.80989937405 0.000120027072 -1091.80991575020 -0.000016376144 -1091.80990845112 0.000007299078 -1091.80991727189 -0.000008820772 -1091.80991751675 -0.000000244856 -1091.80991751965 -0.000000002901 -1091.80991752009 -0.000000000445 -1091.80991752012 -0.000000000030 -1091.80991752011 0.000000000016 -1091.80991752 18 1.087387823335e+03 -6.926824418696e+03 2.556124183765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. -4.03344092e-01 2.10897329e-01 -2.73660292e-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 8 8 8 7 6 6 6 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 -0.000744151 -0.004677394 -0.017328813 0.009944293 0.012984041 0.068944637 0.003151407 0.001094332 0.001520418 0.000338671 -0.000853972 0.000685714 0.002131199 0.000652232 0.005793624 0.000296900 -0.000139645 0.001035320 0.001554584 0.006235419 0.009171871 0.011153825 0.003244335 -0.001986727 -0.013232765 -0.003838921 -0.004459099 -0.010467004 -0.004036933 -0.007448030 -0.008151961 -0.003782344 -0.008674322 -0.004107406 -0.013753126 -0.058479755 -0.004383577 -0.010509314 -0.009528256 0.004960138 0.000829253 -0.000710644 0.005637404 0.002014310 -0.000593184 0.007867566 0.007131399 -0.000153623 0.009120851 -0.003854487 0.003716069 -0.007742185 -0.002426812 -0.002493104 -0.003605168 -0.000110639 -0.001136555 -0.000699779 -0.000459588 0.000341461 -0.000824695 0.000026064 0.000312835 -0.005563992 0.008482451 -0.004876754 -0.003764644 -0.010784499 0.002718172 0.004632941 0.011408073 -0.003127403 0.007689537 -0.008232949 0.005169143 -0.003881210 -0.002839718 -0.002481013 -0.001957867 0.003312643 0.000313946 0.001440834 0.002063400 -0.000457608 0.001194119 -0.001496813 0.002205127 -0.010333222 0.002416168 0.003171069 -0.000281785 0.002521140 0.002513768 -0.001448962 0.004478870 0.004374560 -0.001048834 0.002799210 -0.000171999 0.001510697 -0.000330128 -0.002365546 0.001854428 -0.001932657 -0.000917412 -0.000512586 -0.002494266 0.001351442 -0.001830991 -0.000723884 0.002095782 0.000032544 0.006023088 0.013522576 0.008596837 -0.000938656 -0.000903336 -0.004100753 -0.000708234 -0.001151359 0.003185517 -0.000866928 0.001181786 0.002825849 0.002192309 -0.000058165 -0.002684230 0.003423213 -0.002175694 -0.001329307 -0.004253496 0.000966167 0.001391045 0.003145687 -0.000861915 0.002185887 -0.002432233 0.001434829 0.068944637 0.009206038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1091.82771309964 -1091.82773768617 -0.000024586526 -1091.82773745283 0.000000233335 -1091.82773780499 -0.000000352154 -1091.82773783055 -0.000000025565 -1091.82773784606 -0.000000015510 -1091.82773784657 -0.000000000514 -1091.82773784658 -0.000000000009 -1091.82773784656 0.000000000022 -1091.82773785 9 1.086419822017e+03 -6.856661050606e+03 2.521766906442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13243 0.85921 0.94967 0.92125 0.98104 1.23815 1.18898 0.16997 0.47304 0.38404 1.13253 0.85912 0.97797 0.84856 1.30166 1.02326 1.05179 0.43949 0.36652 0.20845 1.13229 0.85937 0.94395 0.90973 1.24098 1.00518 1.19947 0.40286 0.19383 0.38495 1.15953 0.83064 0.84637 0.74321 1.05471 0.96499 0.95609 0.22581 0.11644 0.10020 1.17433 0.81410 0.72300 0.57388 0.89157 0.85279 0.87300 0.15128 0.06743 0.05385 1.17450 0.81395 0.74414 0.59029 0.72197 0.90989 0.89632 -0.01111 0.05761 0.11410 1.17431 0.81420 0.72097 0.64510 0.84644 0.90993 0.89559 0.07458 0.20667 0.17712 1.17429 0.81421 0.72073 0.63906 0.89555 0.89897 0.86309 0.15171 0.18691 0.09379 1.17431 0.81412 0.73083 0.63461 0.84526 0.86724 0.92741 0.16253 0.13911 0.23483 1.17435 0.81419 0.73187 0.61439 0.88693 0.90126 0.83315 0.14688 0.20399 0.13394 1.17435 0.81418 0.73195 0.61539 0.89109 0.86333 0.86681 0.18732 0.16503 0.13836 1.17467 0.81382 0.80409 0.27595 0.83958 0.72731 0.85699 0.02843 0.15784 0.05525 1.17422 0.81390 0.71397 0.74893 0.87029 0.88430 0.91318 0.06261 0.09763 0.19749 1.17431 0.81393 0.74632 0.39067 0.86764 0.88059 0.86103 -0.06791 -0.07761 0.06963 1.17430 0.81395 0.74538 0.39381 0.86671 0.91303 0.83223 -0.08132 -0.10710 0.09085 1.17442 0.81380 0.76958 0.35708 0.88704 0.86098 0.79357 0.08613 -0.01725 0.14075 1.17442 0.81380 0.76981 0.36057 0.91402 0.75819 0.86856 0.05868 0.03175 0.12230 1.17438 0.81402 0.75215 0.55789 0.88712 0.89396 0.83588 0.20612 0.05952 0.19912 1.17438 0.81403 0.75164 0.55943 0.89151 0.91056 0.81429 0.20556 0.04503 0.22422 1.17434 0.81407 0.75024 0.54972 0.89509 0.88500 0.84921 0.19152 0.07526 0.17675 1.17434 0.81407 0.75016 0.54981 0.89399 0.91328 0.82223 0.19468 0.02907 0.21953 1.17439 0.81416 0.75193 0.52955 0.86880 0.90040 0.84351 0.07343 0.10570 0.19278 1.17439 0.81416 0.75229 0.53026 0.86917 0.93406 0.80861 0.05277 0.15157 0.16639 1.17442 0.81415 0.75538 0.54290 0.86932 0.91080 0.82279 0.06819 0.14542 0.11785 1.17442 0.81415 0.75553 0.54160 0.87802 0.91743 0.80727 0.08552 0.04728 0.19740 0.51631 0.21924 0.51406 0.22413 0.51402 0.27310 0.51441 0.26378 0.51539 0.26500 0.51469 0.27585 0.51194 0.23987 0.51651 0.24482 0.51748 0.25471 0.51750 0.25277 0.51762 0.25612 0.51748 0.25098 0.50937 0.21901 0.51538 0.24821 0.51593 0.24618 0.51131 0.22984 0.51144 0.23040 0.51568 0.25468 0.51564 0.25580 0.51544 0.25238 0.51549 0.25285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C 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 -0.297787 -0.209353 -0.272604 0.002001 -0.175225 -0.011662 -0.464912 -0.438285 -0.530246 -0.440953 -0.447790 0.266070 -0.476520 0.341394 0.358179 0.133916 0.127909 -0.380150 -0.390666 -0.361199 -0.361159 -0.254642 -0.253662 -0.221223 -0.218608 0.264445 0.261805 0.212889 0.221814 0.219612 0.209459 0.248189 0.238664 0.227816 0.229727 0.226252 0.231544 0.271615 0.236405 0.237887 0.258850 0.258160 0.229640 0.228566 0.232179 0.231659 0.00000 -4.22624168e-01 2.13182590e-01 -4.81090643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0742 0.5419 -1.2228 1.7155 -143.0874 -129.7179 -149.5098 -4.9024 -2.2742 -6.0822 -2.3157 11.0538 -8.7381 -4.9024 -2.2742 -6.0822 115.5699 16.0429 -6.7343 44.1496 48.2292 69.0371 14.8027 16.1495 2.6783 -10.4281 -8831.3630 -2991.8976 -1159.3336 476.4109 -306.4900 638.7260 359.2757 -196.4927 485.8370 -1798.5402 -1624.8493 -716.0450 31.5621 -20.3596 192.2896 0 -1091.8277378 4.123E-9 1.455E-5 -1.7216498,8.2182095,-6.4965598,-3.6448015,-1.6908205,-4.5219339 C01 [X(C21H21N1O3)] -0.4226242 0.2131826 -0.4810906 @ -0.000040928 0.000013094 0.000041638 0.000009239 0.000003443 0.000005035 0.000008964 -0.000004447 -0.000012845 0.000017500 0.000026252 0.000021793 -0.000039117 0.000028104 0.000011216 0.000089322 -0.000014588 -0.000041794 0.000033768 0.000002983 0.000000464 0.000015860 -0.000009096 0.000004455 -0.000008927 0.000005025 -0.000003264 -0.000008302 -0.000033258 -0.000036268 -0.000034190 -0.000025959 0.000008811 -0.000027574 -0.000002057 -0.000012528 0.000004594 -0.000001881 0.000000689 -0.000015431 0.000001667 -0.000012195 0.000005555 0.000006736 0.000010988 -0.000007485 -0.000005008 0.000001274 -0.000004827 0.000011252 0.000003888 0.000003416 0.000007122 -0.000005317 0.000009971 -0.000008443 0.000015772 0.000002449 0.000006042 -0.000009429 0.000001248 -0.000001755 0.000003956 -0.000006772 -0.000012812 -0.000009114 -0.000007230 0.000007956 0.000002008 0.000003176 -0.000002885 -0.000005513 0.000008379 0.000015204 0.000007232 0.000001523 -0.000004235 -0.000004905 -0.000006721 0.000001362 0.000010163 0.000000155 0.000002295 -0.000004715 -0.000006247 0.000004205 0.000001488 -0.000001552 -0.000003171 -0.000007892 -0.000003733 -0.000001977 -0.000006302 0.000002097 -0.000010456 0.000009991 -0.000000258 -0.000003086 0.000011496 -0.000000075 0.000004880 0.000011100 -0.000002834 0.000002891 0.000007905 0.000001385 -0.000002285 -0.000005625 0.000003642 -0.000005364 0.000000447 0.000003544 -0.000002025 -0.000002607 -0.000003652 -0.000008483 -0.000004633 0.000000526 -0.000000905 0.000007133 -0.000001798 0.000001138 -0.000009197 0.000001487 0.000008399 0.000001546 -0.000001624 -0.000005377 -0.000010483 0.000003753 0.000003572 0.000011023 -0.000004407 -0.000001340 -0.000015337 0.000002134 0.000007269 0.000008452 314.2295999999998 AuxInfo=1/0/N:22,23,24,25,18,19,20,21,7,8,10,11,9,5,14,15,16,17,6,13,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:46OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s3s14;s3s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000207082 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:22,23,24,25,18,19,20,21,7,8,10,11,9,5,14,15,16,17,6,13,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:46OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s3s14;s3s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4096.inp" -scrdir="/scratch/" chk=000207082-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000087 0.068148 0.025444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.090764e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2156.6466009597 292 684 292 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:22,23,24,25,18,19,20,21,7,8,10,11,9,5,14,15,16,17,6,13,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:46OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s3s14;s3s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339746 0.000000 5.087985 3.788899 0.000000 3.556725 5.305677 8.566968 0.000000 2.510930 3.387263 6.632088 2.605604 0.000000 1.505181 2.792735 6.224782 2.522188 1.546655 0.000000 3.846168 4.484405 7.980216 2.537166 1.556151 2.491340 0.000000 2.992869 4.455976 7.141609 2.535481 1.552365 2.542270 2.534097 0.000000 2.471170 4.237549 7.515754 1.490767 2.525928 1.560654 2.926043 2.938494 0.000000 4.286015 5.480882 9.000748 1.496632 2.535415 2.914117 1.575274 2.937336 2.435839 0.000000 3.555480 5.445539 8.280810 1.496769 2.532609 2.944741 2.949868 1.572882 2.438254 2.441656 0.000000 1.398248 1.248664 3.794960 4.843744 3.256114 2.472093 4.592277 3.964292 3.730180 5.348055 4.825393 0.000000 2.412727 2.494245 2.953580 5.937920 4.549105 3.821098 5.995908 4.883522 4.836625 6.658591 5.701016 1.547150 0.000000 3.335362 3.150583 2.479847 6.628452 4.886431 4.623215 6.399823 5.007949 5.772892 7.252262 6.095504 2.492449 1.528616 0.000000 3.574651 2.998635 2.479363 7.094406 5.764315 4.851055 7.094658 6.298912 5.830413 7.762878 7.053424 2.515172 1.523583 2.524362 0.000000 4.539595 3.676742 1.412130 7.872618 5.902155 5.714938 7.340208 6.173419 6.992126 8.354168 7.377962 3.435847 2.555088 1.415368 2.848233 0.000000 4.711726 3.554905 1.414229 8.253602 6.619906 5.894354 7.930785 7.219925 7.038272 8.784400 8.156343 3.452951 2.552604 2.849776 1.414124 2.422524 0.000000 3.573385 3.970254 3.744479 6.331582 4.666812 4.738608 6.202505 4.379552 5.762072 6.999814 5.506952 3.210131 2.568366 1.415068 3.838655 2.427379 4.255776 0.000000 4.009722 3.729679 3.743768 7.271630 6.362083 5.175014 7.565001 6.953547 5.877606 8.021076 7.449684 3.246377 2.561874 3.837858 1.414771 4.253757 2.424993 5.042946 0.000000 5.618749 4.767238 2.391959 8.713199 6.598010 6.691418 8.003310 6.723786 8.001719 9.114867 8.049286 4.618650 3.862364 2.467273 4.251993 1.411142 3.675121 2.821610 5.649407 0.000000 5.891033 4.582854 2.392723 9.380464 7.821537 6.991031 9.042136 8.527402 8.081869 9.877571 9.408958 4.644210 3.859464 4.252849 2.467637 3.673772 1.410692 5.650702 2.821453 4.751603 0.000000 4.863653 4.999617 4.222153 7.338516 5.512185 5.872806 6.967762 5.111111 6.943213 7.882816 6.362318 4.450916 3.867704 2.461513 4.972668 2.812171 5.081812 1.410722 6.267269 2.448809 6.413822 0.000000 5.339592 4.721206 4.221981 8.521124 7.603213 6.390692 8.721640 8.300805 7.084128 9.200095 8.797231 4.489981 3.861744 4.972279 2.461514 5.079929 2.809868 6.267551 1.410788 6.413019 2.448587 7.394525 0.000000 5.747168 5.329831 3.691669 8.470439 6.419566 6.753136 7.827515 6.254524 7.974610 8.895442 7.596689 5.028151 4.370529 2.843653 5.135178 2.434502 4.845362 2.443997 6.518795 1.409137 6.033552 1.416601 7.454067 0.000000 6.147884 5.076352 3.692192 9.493948 8.251687 7.200004 9.393860 9.002030 8.095918 10.059367 9.689108 5.063033 4.365960 5.135516 2.843971 4.843835 2.433039 6.519665 2.444006 6.033362 1.409127 7.454562 1.416465 7.243230 0.000000 2.765044 2.899597 5.958217 3.709013 1.103514 2.180195 2.196663 2.199885 3.490692 3.508051 3.508776 3.026894 4.303649 4.406119 5.470578 5.230550 6.120925 4.255041 6.255230 5.819811 7.328353 4.955759 7.442843 5.690221 7.912050 0.000000 2.111613 2.419073 6.134496 3.289383 2.184566 1.105297 2.738131 3.503469 2.239074 3.335813 3.954343 2.550251 4.043857 4.945672 4.788046 5.849388 5.723542 5.314821 5.020081 6.886015 6.676331 6.435419 6.079296 7.136630 6.825112 2.495157 0.000000 4.674595 5.172665 8.465733 3.292042 2.183234 3.459557 1.105940 2.779661 3.932068 2.228220 3.363050 5.332869 6.677003 6.862223 7.841942 7.729930 8.579036 6.512596 8.439361 8.218106 9.732262 7.077791 9.609962 7.910825 10.197778 2.517035 3.739373 0.000000 4.138168 4.286982 7.941113 3.284621 2.199502 2.733224 1.106816 3.503380 3.331110 2.228803 3.952317 4.658401 6.165609 6.665044 7.077469 7.476434 7.833348 6.679963 7.481722 8.198713 8.829122 7.476093 8.517941 8.191271 9.134656 2.528779 2.513113 1.779275 0.000000 2.666108 4.231472 6.417251 3.290707 2.190012 2.815421 3.499347 1.104702 3.358894 3.944756 2.224213 3.528672 4.147523 4.132481 5.636165 5.357966 6.542817 3.376977 6.383840 5.890836 7.897605 4.152630 7.764235 5.374828 8.429528 2.523024 3.812763 3.781556 4.355366 0.000000 3.998310 5.156124 7.684734 3.278506 2.179841 3.496373 2.769899 1.105992 3.935163 3.330166 2.226208 4.804646 5.697327 5.583999 7.131647 6.633189 7.930673 4.799972 7.897325 6.978775 9.261895 5.251569 9.233259 6.355122 9.843574 2.525823 4.337716 2.555701 3.781294 1.780853 0.000000 2.408903 4.525618 7.397432 2.121967 3.245431 2.189892 3.922583 3.295828 1.104582 3.394040 2.660748 3.746023 4.537407 5.547567 5.530875 6.851864 6.838959 5.516237 5.483019 7.906788 7.886043 6.770905 6.731342 7.866721 7.834017 4.137879 2.956938 4.865057 4.395816 3.409686 4.364868 0.000000 3.200552 4.610959 8.037275 2.117440 3.296830 2.208528 3.333715 3.954645 1.104361 2.688319 3.392164 4.280244 5.446595 6.530845 6.222870 7.676780 7.427837 6.682638 6.068430 8.763662 8.333498 7.900204 7.136897 8.856943 8.198621 4.194007 2.386855 4.402946 3.441373 4.438633 4.888138 1.786882 0.000000 4.751043 5.779596 9.448801 2.115666 3.299974 3.309277 2.226716 3.950766 2.677847 1.105128 3.391324 5.752388 7.123236 7.876598 8.072286 8.942357 9.109285 7.781385 8.173874 9.796561 10.094925 8.742263 9.253116 9.699156 10.153805 4.205163 3.438932 2.963392 2.374039 4.897964 4.409299 3.680369 2.454392 0.000000 5.210618 6.454689 9.881278 2.113183 3.279599 3.919519 2.226622 3.311007 3.383858 1.104539 2.663596 6.298413 7.555336 8.029156 8.736519 9.141748 9.745190 7.622150 9.045128 9.799549 10.881698 8.388946 10.254785 9.449594 11.108092 4.190442 4.408164 2.374152 2.971481 4.379132 3.405170 4.214323 3.675249 1.781401 0.000000 4.641379 6.435230 9.247993 2.112928 3.292572 3.949351 3.347460 2.227010 3.385200 2.674069 1.104829 5.874370 6.743170 7.024135 8.125429 8.280761 9.197093 6.306694 8.550735 8.841847 10.469712 7.010176 9.901198 8.267261 10.782006 4.207923 4.895006 3.469634 4.412837 2.960699 2.375233 3.652502 4.209255 3.654477 2.417451 0.000000 3.540295 5.699907 8.213436 2.112797 3.281521 3.336767 3.952417 2.224187 2.667670 3.389635 1.104838 4.868205 5.484821 5.929901 6.835508 7.292042 8.016602 5.306127 7.158979 8.007549 9.268099 6.235001 8.528844 7.541832 9.490047 4.190351 4.409185 4.436340 4.889848 2.369366 2.972590 2.411173 3.649903 4.208013 3.652160 1.782186 0.000000 2.366078 3.312328 3.886681 5.636388 4.699297 3.868851 6.153317 4.774728 4.560623 6.575482 5.343200 2.142054 1.104205 2.167672 2.171999 3.382706 3.384868 2.756904 2.762293 4.587420 4.591095 4.139108 4.144351 4.884520 4.889180 4.688493 4.299447 6.877680 6.454932 3.973450 5.671308 4.029316 5.222438 7.060888 7.432705 6.385317 4.930875 0.000000 3.117448 4.159570 4.638753 5.514800 4.192950 4.245643 5.724811 3.652203 5.046141 6.323934 4.604493 3.205365 2.762145 2.167504 4.206207 3.419431 4.915292 1.096861 5.211062 3.918457 6.309816 2.178257 6.542093 3.440229 7.008167 4.029607 5.003057 6.074658 6.330227 2.575275 4.164974 4.712412 6.032667 7.142114 6.899329 5.396589 4.295610 2.578133 0.000000 3.619035 3.924971 4.639508 6.592283 6.054606 4.736483 7.204446 6.566297 5.179662 7.458825 6.848029 3.242607 2.757970 4.207717 2.168835 4.915705 3.418379 5.213665 1.097082 6.310778 3.918520 6.544571 2.176910 7.009912 3.439400 6.139143 4.680588 8.141920 7.186004 6.049641 7.582332 4.672590 5.327795 7.574911 8.473082 7.947061 6.483395 2.586905 5.148854 0.000000 6.556737 5.434982 2.573078 9.695830 7.498075 7.587847 8.844935 7.721175 8.949630 10.026158 9.079231 5.451861 4.716788 3.444802 4.836587 2.162724 3.968355 3.915167 6.192967 1.093977 4.785227 3.451957 6.758991 2.192529 6.155392 6.652640 7.678018 9.034070 8.955296 6.931514 7.940056 8.891188 9.660225 10.671198 10.725005 9.869358 9.073029 5.509231 5.011942 6.974370 0.000000 6.782764 5.280590 2.574151 10.277061 8.554762 7.843411 9.760031 9.276945 9.018755 10.698232 10.259321 5.472922 4.714718 4.837699 3.445068 3.967263 2.163144 6.194463 3.914963 4.785638 1.093932 6.760015 3.451762 6.155860 2.192556 7.957857 7.498095 10.380058 9.514206 8.639869 9.934351 8.873601 9.287257 10.935415 11.685165 11.297197 10.161494 5.512334 6.973802 5.011983 4.567643 0.000000 5.394827 5.809496 5.316779 7.413188 5.739312 6.282964 7.125577 5.072987 7.225102 7.965112 6.269801 5.215162 4.743334 3.450443 5.954031 3.906989 6.152969 2.176843 7.194977 3.441434 7.494064 1.094834 8.376114 2.183612 8.504163 5.269569 6.964056 7.116567 7.758597 4.129525 5.047365 7.047046 8.247834 8.906900 8.338089 6.770999 6.128487 4.857128 2.509959 7.371048 4.362226 7.850640 0.000000 5.934851 5.507226 5.316641 8.865557 8.216838 6.890266 9.244656 8.926350 7.394915 9.581672 9.265747 5.256713 4.737038 5.953541 3.450430 6.151172 3.904707 7.195192 2.177007 7.493364 3.441175 8.376153 1.094852 8.503781 2.183352 8.163838 6.547219 10.194263 9.010847 8.445527 9.909788 6.998523 7.317040 9.534688 10.647983 10.368061 8.958933 4.862707 7.368353 2.507837 7.849755 4.361998 9.325944 0.000000 6.765785 6.309541 4.561330 9.315130 7.223727 7.696499 8.566101 6.988433 8.919698 9.676958 8.363459 6.076818 5.465484 3.938891 6.195135 3.426876 5.804426 3.438781 7.582773 2.170547 6.910269 2.183778 8.470238 1.095250 8.173665 6.454490 8.087901 8.534009 8.950022 6.144690 6.945685 8.842408 9.825155 10.521393 10.156511 8.943845 8.341238 5.963469 4.348965 8.097032 2.527224 6.911071 2.519699 9.529978 0.000000 7.192661 6.042525 4.562317 10.476623 9.262565 8.187225 10.349354 10.062632 9.055029 11.010380 10.731945 6.112884 5.460908 6.195648 3.939193 5.803210 3.425847 7.583786 3.438656 6.910592 2.170801 8.470981 2.183458 8.174068 1.095237 8.913751 7.744184 11.163245 10.027025 9.512607 10.904526 8.805682 9.082175 11.044527 12.074240 11.827700 10.538827 5.968118 8.095299 4.347519 6.911221 2.527718 9.530553 2.519043 9.058464 0.000000 C21H21NO3 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 0 314.2295999999998 AuxInfo=1/0/N:22,23,24,25,18,19,20,21,7,8,10,11,9,5,14,15,16,17,6,13,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:46OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s3s14;s3s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3639078 0.1417989 0.1122305 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= 18528 NPrTT= 94983 LenC2= 15861 LenP2D= 49623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1091.43543546804 -1091.38854102184 0.046894446203 -1091.65842391670 -0.269882894861 -1091.72020710834 -0.061783191638 -1091.81950630236 -0.099299194021 -1091.82576435318 -0.006258050822 -1091.82742606314 -0.001661709957 -1091.82760959703 -0.000183533887 -1091.82762985917 -0.000020262140 -1091.82762322561 0.000006633553 -1091.82763502676 -0.000011801144 -1091.82762780452 0.000007222238 -1091.82763738518 -0.000009580661 -1091.82763762957 -0.000000244387 -1091.82763763637 -0.000000006803 -1091.82763763656 -0.000000000189 -1091.82763763656 -0.000000000005 -1091.82763764 17 1.086420261142e+03 -6.856661011898e+03 2.521766512159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.76D+02 8.57D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 9.15D+01 2.76D+00. 138 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.75D-01 5.76D-02. 138 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.93D-04 1.36D-03. 89 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 4.27D-08 1.31D-05. 9 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 4.84D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.69D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.21D-15 Solved reduced A of dimension 653 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.923 -19.636 272.731 28.778 7.039 160.739 435.260 -31.419 490.755 101.597 24.011 323.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8896.900S Thu Nov 9 12:53:34 2017 -18.81027 -18.80899 -18.76290 -13.99165 -10.03045 -9.97258 -9.97079 -9.95786 -9.94038 -9.92879 -9.92596 -9.92316 -9.91963 -9.91779 -9.91469 -9.91454 -9.91302 -9.91266 -9.91155 -9.91067 -9.91010 -9.90983 -9.90820 -9.89880 -9.89420 -1.00858 -0.99505 -0.93365 -0.85456 -0.79203 -0.78980 -0.74188 -0.72549 -0.69968 -0.69033 -0.68414 -0.67915 -0.66752 -0.63734 -0.58691 -0.58183 -0.56500 -0.56431 -0.56042 -0.54507 -0.52225 -0.50404 -0.50169 -0.46652 -0.46184 -0.45551 -0.44761 -0.44151 -0.43650 -0.42183 -0.41921 -0.41760 -0.40622 -0.39503 -0.39365 -0.39012 -0.38489 -0.36967 -0.36516 -0.36277 -0.36063 -0.34984 -0.34266 -0.34122 -0.34080 -0.33864 -0.33413 -0.33075 -0.32125 -0.32054 -0.30981 -0.30411 -0.30167 -0.29372 -0.28429 -0.28088 -0.27082 -0.25405 -0.24146 -0.23648 -0.23111 -0.22034 -0.19098 -0.16717 -0.06203 -0.05282 -0.03987 -0.03072 -0.02052 0.04100 0.05573 0.06267 0.07858 0.08762 0.08943 0.09362 0.10045 0.10520 0.11003 0.11158 0.11853 0.12304 0.12785 0.12865 0.13066 0.13593 0.13725 0.13806 0.14072 0.14324 0.15132 0.15457 0.16106 0.16475 0.17800 0.17983 0.18362 0.19005 0.19343 0.19698 0.20243 0.20342 0.21255 0.21346 0.22334 0.22604 0.22908 0.23624 0.23982 0.25323 0.25909 0.26567 0.26949 0.27456 0.27601 0.28249 0.28645 0.28935 0.29298 0.29435 0.29855 0.30487 0.30544 0.30599 0.32536 0.32993 0.33343 0.33798 0.34216 0.34519 0.34929 0.35102 0.35978 0.36181 0.36490 0.36697 0.36717 0.37255 0.37481 0.37828 0.38332 0.38530 0.39132 0.39734 0.40523 0.40953 0.41108 0.42036 0.42401 0.42705 0.43313 0.44632 0.45542 0.46295 0.46390 0.46598 0.47181 0.47719 0.47902 0.49632 0.50123 0.50962 0.52232 0.52989 0.53822 0.54342 0.54866 0.56063 0.56157 0.57164 0.60283 0.61172 0.61636 0.62048 0.62849 0.63900 0.65163 0.67367 0.68936 0.69902 0.70113 0.71779 0.74124 0.76161 0.77485 0.78408 0.80653 0.82031 0.82922 0.83645 0.84467 0.84650 0.85188 0.88145 0.88773 0.90128 0.91769 0.92900 0.93582 0.94814 0.95730 0.95840 0.96899 0.97490 0.98277 0.98934 0.99633 1.00550 1.02329 1.04228 1.05128 1.06687 1.07292 1.08597 1.09608 1.10865 1.11412 1.13162 1.14404 1.15680 1.16211 1.17650 1.18110 1.19367 1.19942 1.20715 1.23626 1.24283 1.25971 1.27324 1.29825 1.30777 1.33663 1.46291 1.47178 1.48086 1.49579 1.51810 1.70727 1.73561 1.80743 1.83447 22.27464 22.38140 22.42785 22.47007 22.53271 22.54127 22.56705 22.57966 22.58054 22.60232 22.61243 22.63814 22.65226 22.66616 22.66952 22.67281 22.67856 22.68562 22.72636 22.78019 22.78435 31.56719 41.53560 41.54906 41.58003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C 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 -0.297779 -0.209326 -0.272657 0.001856 -0.175328 -0.011402 -0.464655 -0.438571 -0.529971 -0.440904 -0.447663 0.265794 -0.476355 0.341248 0.358071 0.134085 0.128002 -0.380315 -0.390678 -0.361165 -0.361112 -0.254625 -0.253629 -0.221183 -0.218644 0.264511 0.261729 0.212815 0.221720 0.219658 0.209523 0.248087 0.238620 0.227831 0.229674 0.226214 0.231539 0.271601 0.236458 0.237888 0.258850 0.258145 0.229634 0.228556 0.232176 0.231678 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 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.297779 -0.209326 -0.272657 0.001856 0.089183 0.250327 -0.030120 -0.009391 -0.043264 0.016601 0.010090 0.265794 -0.204754 0.341248 0.358071 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