Gaussian 09 GINC-KIMIK2025 CBGUSER 000207230 EM64L-G09RevD.01 14-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 299.6470999999998 0 1 AuxInfo=1/0/N:20,14,22,13,19,10,11,21,8,9,17,6,7,12,18,16,15,1,5,4,3,2/E:(6,7)(9,10)(12,13)/CRV:3.3,5.3,8.3,11.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s2s8s9;s10s11;s4;s2s3s5;s5;s16;s1s16;s17;s17;s18;s19s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s5;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10895.inp" -scrdir="/scratch/" chk=000207230.chk nprocshared=4 mem=7GB #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 000207230 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 16 16 17 17 18 19 19 20 20 20 21 21 22 18 12 15 15 6 7 14 15 16 39 8 10 23 9 11 24 12 25 26 12 27 28 13 29 30 13 31 32 33 34 35 36 37 38 17 18 19 20 21 22 40 41 42 43 22 44 45 1.7253 1.4882 1.378 1.2133 1.4951 1.4963 1.4912 1.4033 1.4374 1.0274 1.5497 1.5462 1.1215 1.5479 1.546 1.1214 1.5263 1.105 1.1096 1.5262 1.108 1.1079 1.5338 1.1098 1.1043 1.5338 1.105 1.1094 1.1143 1.1067 1.1098 1.1003 1.102 1.1018 1.4165 1.409 1.4053 1.488 1.3929 1.3953 1.0905 1.11 1.1002 1.0959 1.3983 1.0896 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 15 15 16 4 4 4 8 8 10 4 4 4 9 9 11 6 6 6 12 12 25 7 7 7 12 12 27 6 6 6 13 13 29 7 7 7 13 13 31 2 2 2 8 8 9 10 10 10 11 11 34 4 4 4 36 36 37 2 2 3 5 5 17 16 16 19 1 1 16 17 17 22 17 17 17 41 41 42 18 18 22 19 19 21 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 15 7 14 14 16 39 39 8 10 23 10 23 23 9 11 24 11 24 24 12 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 8 9 33 9 33 33 11 34 35 34 35 35 36 37 38 37 38 38 3 5 5 17 18 18 19 20 20 16 21 21 22 40 40 41 42 43 42 43 43 22 44 44 21 45 45 116.88 110.0332 112.6256 112.63 121.4355 117.1282 116.3798 112.9409 107.5045 107.8535 112.5577 107.7173 108.0724 112.737 107.5185 107.8149 112.6643 107.8644 108.046 112.0479 110.301 109.6909 110.1175 109.213 105.2414 112.2078 109.5942 110.3082 109.4548 109.6456 105.403 113.2322 107.9689 109.7563 109.0243 110.1897 106.4144 113.2339 109.6346 108.0635 110.0888 109.1143 106.4597 101.9142 107.1872 107.5522 115.0576 112.4713 111.764 111.7267 109.6528 110.0905 109.6258 109.9285 105.6352 115.0407 108.873 108.9341 108.323 108.3898 106.988 123.8739 107.2335 128.7864 121.3637 119.5415 119.0404 118.575 121.3752 120.0496 119.5182 118.5617 121.9197 121.3929 119.1402 119.4668 110.3088 111.841 113.2419 106.2467 107.2836 107.5683 118.729 120.4742 120.7953 120.3378 119.9691 119.6931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 7 7 7 14 14 14 6 6 6 14 14 14 6 6 6 7 7 7 16 16 39 39 15 15 39 39 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 18 18 5 5 17 17 16 16 20 20 16 16 16 19 19 19 1 1 16 16 17 17 40 40 18 18 44 44 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 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 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 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 12 12 12 15 15 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 9 33 3 5 8 10 23 8 10 23 9 11 24 9 11 24 36 37 38 36 37 38 2 3 2 3 17 18 17 18 12 25 26 12 25 26 12 25 26 13 29 30 13 29 30 13 29 30 12 27 28 12 27 28 12 27 28 13 31 32 13 31 32 13 31 32 2 9 33 2 9 33 2 9 33 2 8 33 2 8 33 2 8 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 19 20 19 20 1 21 1 21 22 40 22 40 41 42 43 41 42 43 22 44 22 44 21 45 21 45 19 45 19 45 -156.4712 82.3073 -38.0176 -1.2788 175.262 -58.258 66.5114 -177.1726 68.303 -166.9276 -50.6116 58.2848 -66.4933 177.234 -68.2737 166.9481 50.6754 -62.6286 175.6084 59.268 62.5292 -59.2338 -175.5741 164.1146 -19.5702 10.18 -173.5049 65.1083 -117.5995 -140.7732 36.519 51.0114 174.069 -70.4575 -70.9595 52.0981 167.5716 170.005 -66.9374 48.5362 -55.7959 65.0108 -179.3861 69.2039 -169.9894 -54.3863 -171.968 -51.1613 64.4418 -51.2215 70.5941 -173.7888 70.695 -167.4894 -51.8723 -170.1419 -48.3263 67.2908 55.728 179.0967 -65.2589 -69.0939 54.2748 169.9193 171.8487 -64.7826 50.8618 -159.4655 -43.8695 85.6487 77.3733 -167.0307 -37.5125 -37.7223 77.8736 -152.6081 156.6035 44.074 -85.7905 34.7083 -77.8211 152.3143 -80.4547 167.0158 37.1512 46.5005 168.2518 -75.9409 -73.707 48.0443 163.8516 169.8524 -68.3962 47.4111 -46.4769 -168.2438 76.0571 -169.5953 68.6378 -47.0613 73.9145 -47.8524 -163.5515 177.664 -2.4678 0.3585 -179.7733 2.7115 -177.0608 -179.9331 0.2946 -0.5796 179.5258 179.5504 -0.3441 -69.2751 48.7409 170.4789 110.5912 -131.3928 -9.6549 179.4976 -0.0616 -0.7279 179.7128 0.1472 -179.8696 -179.9586 0.0246 0.504 -179.4793 -179.9383 0.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83151 LenC2= 14075 LenP2D= 43853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.52D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00481 0.00486 0.00498 0.00634 0.00642 0.01022 0.01047 0.01257 0.01522 0.01562 0.01697 0.01846 0.01970 0.02060 0.02073 0.02083 0.02125 0.02132 0.02134 0.02153 0.02434 0.02642 0.03278 0.03784 0.03899 0.04136 0.04357 0.04521 0.04563 0.04763 0.04902 0.04921 0.05043 0.05208 0.05324 0.05491 0.05906 0.06553 0.06637 0.07065 0.07173 0.07302 0.07375 0.07381 0.07429 0.07633 0.08192 0.08323 0.08358 0.08396 0.08460 0.09054 0.09595 0.10033 0.12065 0.12991 0.15292 0.15372 0.15943 0.15988 0.15991 0.15999 0.16000 0.16003 0.16016 0.16024 0.16078 0.16296 0.18194 0.19683 0.19980 0.22122 0.22647 0.23039 0.24027 0.24748 0.24947 0.25034 0.25447 0.25621 0.25862 0.26600 0.26718 0.27387 0.27705 0.28009 0.28309 0.29620 0.30580 0.31071 0.31243 0.31423 0.31830 0.32410 0.32522 0.32620 0.32656 0.32660 0.32817 0.32882 0.32960 0.33128 0.33149 0.33219 0.33283 0.33474 0.33496 0.33622 0.33662 0.33873 0.33995 0.34284 0.34775 0.34835 0.34901 0.36010 0.37374 0.39535 0.41391 0.43194 0.43529 0.44972 0.45746 0.45895 0.48878 0.50783 0.57342 0.91227 RFO step: Lambda=-1.44174043D-07. 1 2 3 0.00100330 0.00000108 0.00000000 0.00000101 0.00000011 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.46718 2.85441 2.65308 2.37353 2.81453 2.81532 2.78694 2.63140 2.69096 1.93534 2.96386 2.93203 2.09358 2.96458 2.93107 2.09348 2.90420 2.08973 2.09248 2.91465 2.09373 2.08813 2.92954 2.09140 2.09345 2.92939 2.09261 2.09161 2.08229 2.09183 2.08889 2.11112 2.08897 2.08902 2.70254 2.68480 2.67935 2.86087 2.65135 2.66606 2.07058 2.08671 2.08989 2.08433 2.66961 2.06613 2.06870 2.02083 1.91887 2.00771 2.00608 2.19656 2.00143 2.04728 1.95050 1.88931 1.87458 2.00235 1.86659 1.87495 1.95041 1.89026 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.008056 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.865979e-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 R47 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 16 16 17 17 18 19 19 20 20 20 21 21 22 18 12 15 15 6 7 14 15 16 39 8 10 23 9 11 24 12 25 26 12 27 28 13 29 30 13 31 32 33 34 35 36 37 38 17 18 19 20 21 22 40 41 42 43 22 44 45 1.8348 1.5105 1.404 1.256 1.4894 1.4898 1.4748 1.3925 1.424 1.0241 1.5684 1.5516 1.1079 1.5688 1.5511 1.1078 1.5368 1.1058 1.1073 1.5424 1.108 1.105 1.5502 1.1067 1.1078 1.5502 1.1074 1.1068 1.1019 1.1069 1.1054 1.1172 1.1054 1.1055 1.4301 1.4207 1.4178 1.5139 1.403 1.4108 1.0957 1.1042 1.1059 1.103 1.4127 1.0933 1.0947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 6 6 7 15 15 16 4 4 4 8 8 10 4 4 4 9 9 11 6 6 6 12 12 25 7 7 7 12 12 27 6 6 6 13 13 29 7 7 7 13 13 31 2 2 2 8 8 9 10 10 10 11 11 34 4 4 4 36 36 37 2 2 3 5 5 17 16 16 19 1 1 16 17 17 22 17 17 17 41 41 42 18 18 22 19 19 21 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 15 7 14 14 16 39 39 8 10 23 10 23 23 9 11 24 11 24 24 12 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 8 9 33 9 33 33 11 34 35 34 35 35 36 37 38 37 38 38 3 5 5 17 18 18 19 20 20 16 21 21 22 40 40 41 42 43 42 43 43 22 44 44 21 45 45 115.7848 109.943 115.0336 114.9399 125.8537 114.6733 117.3008 111.7554 108.2496 107.4053 114.7259 106.9479 107.4267 111.7501 108.3039 107.3664 114.6265 106.9597 107.5093 112.8634 110.3282 108.4166 110.1346 107.9091 106.97 112.9994 108.3031 110.337 107.7567 109.8574 107.3857 113.5115 106.7401 109.7744 108.8687 110.2896 107.4156 113.2992 109.7415 106.8678 110.214 108.9935 107.5086 105.3597 109.0395 105.7983 113.2349 112.2772 110.6715 111.6607 109.3519 110.3872 109.4213 110.1041 105.737 115.2852 109.1205 109.1892 107.5724 107.634 107.7891 125.0917 107.7592 127.1487 122.5529 118.9371 118.4164 118.2736 121.594 120.0949 118.7411 118.1838 123.0736 122.0845 118.3602 119.5393 110.9655 111.0656 110.5451 106.6073 109.096 108.4404 118.1647 120.3253 121.5068 119.9088 120.406 119.6774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 7 7 7 14 14 14 6 6 6 14 14 14 6 6 6 7 7 7 16 16 39 39 15 15 39 39 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 18 18 5 5 17 17 16 16 20 20 16 16 16 19 19 19 1 1 16 16 17 17 40 40 18 18 44 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 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 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 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 12 12 12 15 15 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 9 33 3 5 8 10 23 8 10 23 9 11 24 9 11 24 36 37 38 36 37 38 2 3 2 3 17 18 17 18 12 25 26 12 25 26 12 25 26 13 29 30 13 29 30 13 29 30 12 27 28 12 27 28 12 27 28 13 31 32 13 31 32 13 31 32 2 9 33 2 9 33 2 9 33 2 8 33 2 8 33 2 8 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 19 20 19 20 1 21 1 21 22 40 22 40 41 42 43 41 42 43 22 44 22 44 21 45 21 45 19 45 19 -154.8475 83.31 -35.751 2.779 -177.4344 -60.8041 66.4822 -177.8059 70.8422 -161.8716 -46.1596 60.4416 -66.7529 177.4311 -71.2537 161.5517 45.7358 -65.1482 173.7096 56.1268 64.0749 -57.0673 -174.6501 175.7162 -4.5029 13.0248 -167.1943 54.7391 -128.8371 -142.9735 33.4502 52.6772 176.3607 -66.8047 -71.0318 52.6517 169.4863 169.9547 -66.3618 50.4728 -54.7418 65.2015 -178.6777 70.8152 -169.2415 -53.1207 -170.4398 -50.4965 65.6243 -51.9963 67.3028 -175.423 71.7035 -168.9973 -51.7232 -169.2312 -49.932 67.3421 55.0942 178.753 -64.9632 -70.4263 53.2325 169.5163 170.8171 -65.5241 50.7597 -162.7562 -43.6721 82.5581 73.4534 -167.4625 -41.2322 -42.9816 76.1025 -157.6673 160.3584 43.4158 -83.6633 40.7443 -76.1983 156.7226 -75.9504 167.107 40.0279 44.1984 165.4425 -78.6322 -74.5283 46.7158 162.6411 167.8537 -70.9022 45.0231 -44.314 -165.5178 78.6779 -167.7136 71.0826 -44.7217 74.525 -46.6788 -162.4831 179.597 1.8212 3.1555 -174.6204 0.9623 -178.5913 177.5352 -2.0184 -1.9935 179.4686 175.8169 -2.721 -75.7513 42.646 163.0673 106.5127 -135.09 -14.6687 179.999 0.6347 -0.4451 -179.8094 -0.483 -179.4626 178.0382 -0.9415 1.7003 -179.3126 -178.9433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.6470999999998 AuxInfo=1/0/N:20,14,22,13,19,10,11,21,8,9,17,6,7,12,18,16,15,1,5,4,3,2/E:(6,7)(9,10)(12,13)/CRV:3.3,5.3,8.3,11.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s2s8s9;s10s11;s4;s2s3s5;s5;s16;s1s16;s17;s17;s18;s19s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s5;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.392449 0.000000 4.733466 2.287891 0.000000 7.696428 4.135233 5.523971 0.000000 2.979030 2.239198 2.361023 6.329957 0.000000 7.763027 3.732829 5.271118 1.495098 5.960440 0.000000 7.205186 3.784527 4.611885 1.496288 5.821575 2.450898 0.000000 6.489093 2.341360 4.137336 2.538327 4.507031 1.549702 2.953477 0.000000 5.772804 2.426156 3.206405 2.534828 4.312479 2.949210 1.547929 2.575223 0.000000 8.828603 4.555374 5.567900 2.452898 6.701401 1.546204 2.934732 2.575018 3.627723 0.000000 8.323823 4.598932 4.924122 2.453892 6.573217 2.935024 1.545986 3.630192 2.574959 2.539110 0.000000 5.723652 1.488188 2.745889 2.960596 3.631624 2.550832 2.551699 1.526250 1.526187 3.177666 3.178045 0.000000 8.653736 4.484407 4.868071 2.919776 6.474640 2.571860 2.571676 3.184565 3.184161 1.533848 1.533816 3.021220 0.000000 7.256808 4.381708 6.084888 1.491175 6.417479 2.484813 2.485868 3.102049 3.098034 3.800448 3.801281 3.630834 4.382435 0.000000 3.939374 1.377977 1.213251 5.265308 1.403341 4.938277 4.611869 3.604651 3.117940 5.528707 5.228008 2.442919 5.146951 5.591759 0.000000 2.712448 3.591792 2.949280 7.590780 1.437362 7.318223 6.923054 5.902049 5.378603 7.988605 7.614428 4.892229 7.600720 7.665745 2.477776 0.000000 4.023566 4.461087 3.212313 8.441374 2.488339 8.066961 7.678040 6.667896 6.168095 8.511829 8.130096 5.585037 7.983189 8.708622 3.182015 1.416494 0.000000 1.725311 4.463156 4.062564 8.238731 2.459334 8.142859 7.576304 6.772885 6.042968 8.969041 8.438522 5.802685 8.611184 8.093968 3.535332 1.408982 2.435021 0.000000 4.497869 5.796170 4.430687 9.722165 3.755420 9.424746 8.883273 8.043380 7.369065 9.864575 9.328960 6.916896 9.261086 9.944447 4.501944 2.425981 1.405256 2.772610 0.000000 5.243758 4.401323 2.953715 8.230110 2.940097 7.672520 7.491348 6.317937 6.087239 7.880998 7.697781 5.280297 7.315856 8.723524 3.182759 2.532823 1.487964 3.811508 2.506569 0.000000 2.686014 5.804166 5.092000 9.550301 3.749727 9.490358 8.801781 8.131565 7.272930 10.261002 9.603598 7.098249 9.808985 9.415639 4.768591 2.449611 2.833599 1.392866 2.423422 4.321334 0.000000 3.983308 6.360304 5.232117 10.219797 4.246338 10.061078 9.387480 8.685920 7.854810 10.657008 9.999443 7.574338 10.092144 10.261810 5.151575 2.810136 2.442225 2.401554 1.395330 3.797864 1.398253 0.000000 8.313758 4.459966 6.219039 2.126294 6.627570 1.121473 3.412143 2.171880 3.950771 2.173545 3.934983 3.491401 3.513535 2.643835 5.753209 8.032542 8.838504 8.813195 10.211349 8.461254 10.188499 10.817494 0.000000 7.396225 4.535653 5.237079 2.126788 6.411922 3.411531 1.121432 3.955567 2.172261 3.933877 2.172977 3.493203 3.512970 2.644831 5.265326 7.403650 8.219293 7.893035 9.336080 8.177102 9.058644 9.716027 4.236397 0.000000 6.912762 2.726934 4.361117 3.483946 4.627088 2.193379 3.919209 1.105017 3.507164 2.770682 4.313215 2.170404 3.494308 4.111156 3.836538 6.023308 6.643440 7.026765 8.046479 6.113474 8.364156 8.805695 2.553561 4.975871 0.000000 5.968609 2.374545 4.538667 2.882093 4.368336 2.188943 3.471176 1.109567 2.973370 3.518186 4.460337 2.162212 4.223819 2.876954 3.748793 5.786138 6.731515 6.487697 8.077182 6.585898 7.876653 8.576834 2.425740 4.293319 1.759786 0.000000 5.058098 2.474429 3.573428 2.876780 4.141035 3.466486 2.184960 2.975478 1.107988 4.456858 3.515483 2.164093 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3.632369 4.359727 3.171348 3.903527 5.178836 3.977564 4.742756 5.499950 4.572116 5.302722 5.770823 5.520796 1.793968 1.786256 0.000000 2.641855 2.298634 3.214656 6.308313 1.024138 6.010493 5.943096 4.536246 4.441080 6.946043 6.888968 3.800147 6.900627 6.302806 2.044132 2.101049 3.335534 2.673623 4.499854 3.888735 4.050717 4.795290 6.571177 6.459499 4.714136 4.223152 4.105632 4.559253 7.952703 7.037650 6.939309 7.897140 4.254001 7.911517 6.222592 5.385636 6.931202 6.959899 0.000000 5.708810 6.599612 5.043381 10.567759 4.660051 10.137364 9.725640 8.777145 8.267172 10.392613 9.975791 7.635589 9.758524 11.058470 5.279014 3.433198 2.164895 3.874272 1.095703 2.720025 3.434074 2.171458 10.931263 10.264629 8.624306 8.993678 8.435856 7.727894 11.485222 10.249558 9.520218 11.067794 7.261686 10.384331 8.721313 10.362077 11.605124 11.848198 5.444988 0.000000 5.724145 4.121525 2.297496 7.672019 3.181039 7.118022 6.870258 5.898814 5.574284 7.169826 6.916935 4.755099 6.510498 8.416220 2.904851 2.999179 2.169690 4.314881 3.186119 1.104239 4.927370 4.454391 7.967742 7.582308 5.705779 6.382092 6.046252 5.122132 8.254586 7.002280 6.554910 8.012027 4.141478 7.100883 5.444208 7.921388 9.044855 9.173836 4.165623 3.331564 0.000000 5.424588 3.889940 3.090634 7.800633 2.781078 7.044796 7.299893 5.630840 5.958579 7.297033 7.561544 4.834262 7.005538 8.381073 2.975136 2.789015 2.172224 4.133670 3.352598 1.105920 4.870989 4.547720 7.706161 8.101114 5.237022 5.926992 6.270414 5.809531 8.402049 6.980652 7.439014 8.657831 4.436931 7.702639 5.987340 7.769228 9.149890 8.990755 3.514690 3.627602 1.772135 0.000000 6.237949 5.431185 3.987575 9.241524 4.049272 8.560466 8.556239 7.233814 7.223028 8.643464 8.644756 6.272161 8.123482 9.908469 4.276678 3.461434 2.163448 4.592265 2.634858 1.102982 4.850568 4.032547 9.303748 9.294499 6.872363 7.611748 7.597464 6.847955 9.739077 8.330878 8.330431 9.740678 5.722433 8.685514 7.043589 9.330635 10.601020 10.592368 4.904950 2.366876 1.798006 1.792017 0.000000 2.900923 6.730440 6.143843 10.504351 4.621117 10.497930 9.746123 9.131767 8.206073 11.297897 10.570184 8.053552 10.855270 10.433025 5.756955 3.465573 3.961582 2.170939 3.444838 5.472575 1.093347 2.192145 11.184734 9.940887 9.363977 8.879528 7.806413 7.793388 12.310744 11.463993 10.219559 11.571245 8.258938 11.749585 10.068147 9.494664 10.752564 11.245181 4.753771 4.350157 6.006846 5.936960 5.922336 0.000000 4.960601 7.555932 6.328399 11.529026 5.362878 11.329083 10.663134 9.941736 9.129897 11.840795 11.176542 8.769987 11.239806 11.750654 6.311282 3.940371 3.462704 3.411111 2.179943 4.719271 2.173819 1.094711 12.098074 11.003868 9.979937 9.931111 9.019059 8.577075 12.910828 11.854692 10.705281 12.236304 8.658339 11.985134 10.298827 10.920033 12.162590 12.582630 5.871745 2.505146 5.317016 5.471223 4.709237 2.526159 0.000000 0.5623752 0.1127544 0.1015842 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83151 LenC2= 13956 LenP2D= 43366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.12D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1379.83674806061 -1379.81313316421 0.023614896402 -1380.17890386584 -0.365770701628 -1380.05391807375 0.124985792089 -1380.29926222877 -0.245344155021 -1380.32304498411 -0.023782755336 -1380.32461359953 -0.001568615420 -1380.32475902922 -0.000145429694 -1380.32476851591 -0.000009486684 -1380.32481249215 -0.000043976242 -1380.32481287549 -0.000000383344 -1380.32481309458 -0.000000219087 -1380.32481333192 -0.000000237339 -1380.32481336745 -0.000000035534 -1380.32481336904 -0.000000001592 -1380.32481336933 -0.000000000285 -1380.32481336933 -0.000000000002 -1380.32481336932 0.000000000014 -1380.32481337 18 1.375189606633e+03 -7.202909892114e+03 2.464530519574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16707347e-01 -2.24282754e-01 3.75176121e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021908263 0.033389300 0.026742118 0.000853607 0.000221525 0.014165379 -0.006679723 -0.009258678 -0.061955384 -0.006028842 0.008094455 0.009278349 -0.008825238 0.005810903 -0.009500445 0.010843937 -0.003310772 0.002795525 0.008480582 0.005006631 -0.006282276 0.005671725 -0.001032613 0.005583158 -0.001333789 0.006596119 -0.007586782 0.008862299 -0.003359787 0.004767479 0.004068555 0.006626634 -0.007391971 -0.009896267 -0.003835159 0.005026148 -0.004077842 -0.007278122 -0.005238565 0.010596656 -0.003079994 -0.006746867 -0.004373350 0.005345495 0.059182538 0.007119350 -0.006684689 0.003380977 -0.001319241 -0.000294709 -0.001219343 -0.012746383 -0.022086120 -0.014974754 -0.001839849 -0.004582299 -0.004932186 0.012383128 -0.010793752 -0.007319259 -0.007354459 0.005160346 0.000127498 -0.010706608 0.003159223 -0.002790293 -0.003455927 0.001666741 -0.007482413 -0.000109245 -0.007706444 0.003414485 0.000310041 -0.001226037 -0.001137830 -0.000246239 0.001582751 -0.003767423 0.001351692 -0.002338452 0.002991134 0.001656080 -0.000997050 0.000700206 -0.001760789 0.001500580 0.000470921 -0.000861674 -0.002119808 0.001212838 -0.001504504 0.000384866 -0.001217320 -0.000999176 0.000134533 0.002116307 -0.001226531 0.007287038 0.005811909 0.000184259 -0.000055337 -0.000027691 0.004786276 -0.000322126 -0.001865260 -0.007688473 0.000772345 0.003212828 -0.000456583 0.001865064 -0.001537218 0.000813007 -0.001344763 0.002120812 0.004034444 -0.000890846 -0.004720890 -0.000787766 -0.002929875 -0.001480304 -0.002040951 -0.000825503 0.002810412 0.002480487 -0.000819705 0.003458451 -0.006144893 -0.001067787 -0.000605849 -0.000569489 0.002782910 0.001040931 -0.003370556 0.000852965 -0.000630078 0.061955384 0.010038784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1380.34072239038 -1380.34076137258 -0.000038982202 -1380.34076043326 0.000000939327 -1380.34076160788 -0.000001174627 -1380.34076166445 -0.000000056567 -1380.34076167131 -0.000000006864 -1380.34076167319 -0.000000001877 -1380.34076167327 -0.000000000081 -1380.34076167324 0.000000000031 -1380.34076167 9 1.374401751182e+03 -7.142037725808e+03 2.434576208512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711835 -18.795061 -18.748385 -14.042881 -13.981576 -10.048012 -9.971758 -9.966588 -9.954865 -9.930133 -9.926264 -9.924883 -9.921554 -9.917532 -9.912406 -9.908755 -9.893619 -9.889970 -9.888647 -9.887764 -9.887001 -9.886140 -9.190789 -7.016358 -7.002961 -7.002568 -1.005085 -0.924830 -0.874653 -0.843258 -0.804793 -0.767849 -0.725991 -0.708975 -0.700849 -0.699648 -0.675412 -0.631264 -0.623568 -0.608897 -0.588635 -0.556745 -0.551621 -0.543118 -0.530755 -0.514626 -0.498170 -0.479602 -0.450659 -0.445643 -0.437092 -0.431944 -0.411031 -0.404504 -0.401326 -0.397731 -0.395763 -0.388303 -0.378388 -0.373742 -0.371041 -0.366763 -0.365636 -0.351189 -0.347249 -0.346757 -0.345640 -0.341532 -0.324777 -0.323195 -0.318927 -0.309364 -0.304647 -0.294767 -0.290351 -0.289621 -0.280163 -0.270366 -0.268448 -0.264105 -0.257090 -0.243516 -0.230215 -0.222094 -0.207981 -0.156992 -0.051640 -0.045440 -0.025776 -0.005913 0.043210 0.073106 0.077656 0.088930 0.096187 0.099803 0.104234 0.104870 0.106700 0.111205 0.113263 0.115149 0.129348 0.132591 0.135667 0.140388 0.142365 0.147149 0.153687 0.157498 0.163498 0.168894 0.171215 0.173430 0.180486 0.183156 0.187189 0.188909 0.195370 0.198078 0.202708 0.211128 0.212691 0.220053 0.222445 0.226307 0.231220 0.237662 0.239925 0.246990 0.255957 0.261141 0.273789 0.277773 0.283471 0.288338 0.291377 0.296582 0.297676 0.300796 0.308685 0.312702 0.321078 0.339945 0.343958 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1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97467 1.01023 1.08677 0.93151 1.79994 1.79080 1.79675 0.22757 0.22844 0.22819 0.88685 0.76899 0.84240 0.90843 0.74663 0.87080 1.13239 0.85929 0.94623 0.91247 0.96964 1.27595 1.17078 0.19156 0.47535 0.38590 1.13251 0.85919 0.97198 0.85687 1.29216 1.06966 1.02605 0.42685 0.39496 0.23320 1.15937 0.83090 0.82727 0.75233 1.19233 0.89423 0.93133 0.37615 0.03067 0.06844 1.15908 0.83120 0.81663 0.74719 0.94816 1.17418 1.01272 0.10834 0.45769 0.21666 1.17440 0.81406 0.72819 0.60392 0.86970 0.79895 0.90581 0.11005 -0.00781 0.10623 1.17440 0.81403 0.72714 0.61288 0.82952 0.92519 0.81954 0.06751 0.14289 -0.00651 1.17426 0.81416 0.72182 0.64723 0.86447 0.92434 0.88366 0.06975 0.24156 0.16445 1.17427 0.81418 0.72224 0.63958 0.87969 0.86805 0.92437 0.10575 0.12381 0.23375 1.17430 0.81419 0.72353 0.63692 0.91027 0.89089 0.85549 0.18421 0.15157 0.07276 1.17430 0.81419 0.72344 0.63798 0.92042 0.85594 0.88095 0.18599 0.07396 0.14939 1.17449 0.81396 0.74528 0.57102 0.70544 0.93388 0.88726 -0.02640 0.10351 0.06130 1.17429 0.81423 0.72227 0.62943 0.91374 0.87004 0.87417 0.20634 0.11703 0.12364 1.17428 0.81432 0.73371 0.68814 0.93699 0.86914 0.87364 0.21906 0.16569 0.17157 1.17451 0.81425 0.79956 0.15291 0.82754 0.78953 0.84871 0.10698 0.14019 0.09211 1.17433 0.81397 0.75624 0.33194 0.81429 0.90808 0.86013 -0.02672 -0.15659 0.10411 1.17443 0.81393 0.76073 0.38661 0.90041 0.87051 0.79779 -0.07763 -0.10329 0.10614 1.17449 0.81384 0.74299 0.71545 0.92079 0.79218 0.82241 0.09900 0.02397 0.20046 1.17439 0.81407 0.75348 0.54095 0.89873 0.90504 0.80961 0.08141 0.19007 0.23301 1.17417 0.81429 0.72163 0.74211 0.93303 0.86965 0.93783 0.21767 0.16736 0.24345 1.17437 0.81411 0.75300 0.52345 0.88954 0.91532 0.81670 0.03321 0.15199 0.17501 1.17441 0.81416 0.75555 0.52343 0.92654 0.88036 0.80055 0.15454 0.01807 0.18070 0.51958 0.26892 0.51916 0.26959 0.51305 0.27348 0.51204 0.26541 0.51155 0.27297 0.51166 0.24952 0.51285 0.27696 0.51416 0.29444 0.51384 0.28938 0.51292 0.27836 0.51786 0.22956 0.51509 0.27123 0.51900 0.26777 0.51213 0.29326 0.51306 0.26114 0.51308 0.26316 0.48424 0.18594 0.51559 0.24831 0.50094 0.20848 0.50735 0.26528 0.51201 0.26989 0.51127 0.23171 0.51479 0.25146 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 Cl O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.066815 -0.319552 -0.263427 -0.063021 -0.471850 -0.103507 -0.106588 -0.505703 -0.485684 -0.414136 -0.416568 0.030245 -0.445181 -0.646548 0.253705 0.420223 0.370368 -0.305575 -0.400760 -0.821193 -0.246685 -0.228300 0.211499 0.211252 0.213469 0.222556 0.215479 0.238825 0.210187 0.191393 0.196785 0.208722 0.252574 0.213685 0.213229 0.194607 0.225803 0.223766 0.329814 0.236102 0.290581 0.227369 0.218092 0.257020 0.233744 0.00000 -2.36298341e-02 -3.22128524e-01 3.75893419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0601 -0.8188 0.9554 1.2597 -124.5710 -134.5366 -139.6911 2.6061 3.9350 0.4207 8.3619 -1.6037 -6.7582 2.6061 3.9350 0.4207 -79.4746 -61.2087 -72.3871 25.4228 -26.5678 -44.7259 44.5958 -18.0827 -30.4833 -5.2022 -10850.8263 -1611.1636 -1117.2651 64.9086 436.8896 238.7166 -293.7148 227.4855 -296.2536 -2089.3700 -2099.5966 -459.5822 -38.5833 99.6453 81.3731 0 -1380.3407617 5.383E-9 2.19E-5 6.2168961,-1.192305,-5.024591,1.9375541,2.92557,0.3127978 C01 [X(C17H23Cl1N2O2)] -0.0236298 -0.3221285 0.3758934 @ -0.000005382 -0.000007312 -0.000015611 0.000064192 0.000029088 0.000021592 0.000027251 -0.000006675 -0.000021515 0.000046687 0.000012717 -0.000023921 0.000074726 -0.000013292 0.000013040 -0.000073748 -0.000015401 -0.000015376 -0.000032536 -0.000018502 -0.000001632 0.000012450 -0.000010140 0.000011357 0.000006948 0.000009777 -0.000006572 0.000001221 -0.000020367 0.000018019 -0.000007844 -0.000004532 -0.000016704 0.000003554 0.000010740 -0.000019313 -0.000006114 0.000000409 0.000006761 -0.000006031 0.000010942 0.000007931 -0.000121732 -0.000018705 0.000012296 -0.000013550 0.000028446 -0.000004696 0.000019209 0.000034530 0.000025657 -0.000051301 -0.000019638 -0.000030753 -0.000014647 0.000021452 -0.000022123 0.000012569 -0.000052742 0.000037365 0.000023020 0.000003758 0.000009472 0.000049849 -0.000016690 0.000004689 0.000008660 0.000004283 0.000012734 0.000008960 0.000015650 -0.000009640 -0.000004019 -0.000001333 0.000001961 -0.000011326 0.000003708 -0.000003472 0.000000401 0.000000477 -0.000012686 0.000005047 -0.000011959 -0.000004238 -0.000005834 0.000001497 0.000003311 -0.000001610 0.000005608 0.000006209 0.000000174 -0.000011175 0.000000852 -0.000003415 -0.000012714 0.000002880 -0.000003856 -0.000024139 -0.000011625 -0.000006834 -0.000003742 0.000013413 -0.000013212 -0.000003446 0.000017440 0.000020145 0.000004435 -0.000018555 -0.000004451 -0.000004684 -0.000006947 -0.000006425 0.000009919 -0.000007806 0.000013050 -0.000001440 0.000004298 0.000004193 0.000011405 0.000015175 -0.000016914 0.000009557 -0.000009204 -0.000003949 0.000027523 -0.000014106 0.000007600 0.000010235 0.000032665 0.000001463 0.000001453 -0.000010176 0.000003360 0.000011021 0.000007554 299.6470999999998 AuxInfo=1/0/N:20,14,22,13,19,10,11,21,8,9,17,6,7,12,18,16,15,1,5,4,3,2/E:(6,7)(9,10)(12,13)/CRV:3.3,5.3,8.3,11.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s2s8s9;s10s11;s4;s2s3s5;s5;s16;s1s16;s17;s17;s18;s19s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s5;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000207230 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.6470999999998 0 1 AuxInfo=1/0/N:20,14,22,13,19,10,11,21,8,9,17,6,7,12,18,16,15,1,5,4,3,2/E:(6,7)(9,10)(12,13)/CRV:3.3,5.3,8.3,11.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s2s8s9;s10s11;s4;s2s3s5;s5;s16;s1s16;s17;s17;s18;s19s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s5;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11643.inp" -scrdir="/scratch/" chk=000207230-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 000207230 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000417 0.000098 0.089757 0.020990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.141192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.7189634945 274 632 274 86 86 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 45 45 45 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 0 299.6470999999998 AuxInfo=1/0/N:20,14,22,13,19,10,11,21,8,9,17,6,7,12,18,16,15,1,5,4,3,2/E:(6,7)(9,10)(12,13)/CRV:3.3,5.3,8.3,11.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s2s8s9;s10s11;s4;s2s3s5;s5;s16;s1s16;s17;s17;s18;s19s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s5;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.583537 0.000000 4.912875 2.361392 0.000000 8.037664 4.227686 5.610539 0.000000 3.013955 2.258910 2.372541 6.419383 0.000000 8.117349 3.835947 5.329457 1.489386 6.091701 0.000000 7.488319 3.875618 4.707778 1.489801 5.871842 2.439557 0.000000 6.805923 2.423472 4.209799 2.531757 4.641961 1.568407 2.956940 0.000000 5.999038 2.486058 3.331814 2.532339 4.330738 2.953398 1.568791 2.571186 0.000000 9.148328 4.670018 5.598644 2.464338 6.827913 1.551565 2.941602 2.627357 3.668007 0.000000 8.569241 4.708914 4.984234 2.465097 6.627042 2.945514 1.551056 3.678948 2.625792 2.565214 0.000000 5.924003 1.510490 2.803439 2.988076 3.659375 2.587435 2.594381 1.536839 1.542367 3.258155 3.269038 0.000000 8.939379 4.626806 4.912485 2.941226 6.589449 2.594175 2.590526 3.271978 3.262059 1.550247 1.550167 3.150806 0.000000 7.760233 4.565839 6.291969 1.474786 6.627397 2.500437 2.499485 3.145106 3.148213 3.802080 3.800858 3.710637 4.405945 0.000000 4.095645 1.403952 1.256021 5.349826 1.392478 5.021012 4.692019 3.684837 3.190865 5.603918 5.300883 2.469332 5.238578 5.792039 0.000000 2.809214 3.639411 2.990141 7.736494 1.423993 7.453867 7.054001 6.028508 5.495492 8.094653 7.713578 4.949989 7.708275 7.961066 2.507900 0.000000 4.136995 4.473947 3.236813 8.539760 2.502912 8.124130 7.794413 6.721131 6.292213 8.536338 8.212061 5.613415 8.036866 8.953956 3.195433 1.430121 0.000000 1.834751 4.589498 4.161700 8.509589 2.450310 8.394371 7.816915 6.997825 6.252130 9.175537 8.626942 5.941892 8.802130 8.536694 3.625904 1.420738 2.448986 0.000000 4.613322 5.841588 4.476662 9.871370 3.771276 9.514677 9.053596 8.125474 7.546105 9.907076 9.447109 6.978709 9.330564 10.256641 4.541924 2.444691 1.417849 2.778678 0.000000 5.373655 4.364214 2.979973 8.244424 2.991063 7.628300 7.558574 6.276662 6.181818 7.818660 7.752787 5.262820 7.322143 8.860522 3.180780 2.570157 1.513908 3.852131 2.540643 0.000000 2.786832 5.942007 5.207736 9.852308 3.759341 9.750095 9.085068 8.359644 7.527391 10.466917 9.822154 7.255704 10.005882 9.900609 4.873631 2.482458 2.868450 1.403034 2.444111 4.379829 0.000000 4.100869 6.465606 5.322328 10.465763 4.268216 10.248776 9.636552 8.852998 8.093368 10.788443 10.182838 7.698181 10.231991 10.687244 5.235923 2.845701 2.475021 2.415638 1.410818 3.851114 1.412696 0.000000 8.699429 4.550397 6.269807 2.105426 6.776674 1.107877 3.385500 2.168023 3.935257 2.159710 3.928108 3.503763 3.515766 2.631247 5.832484 8.176834 8.887766 9.083247 10.293015 8.388549 10.462851 11.008046 0.000000 7.662016 4.603455 5.343344 2.105235 6.429557 3.384904 1.107820 3.935087 2.168474 3.926811 2.160317 3.509610 3.514335 2.626300 5.336727 7.537627 8.360866 8.143904 9.547360 8.276430 9.372200 10.007764 4.194319 0.000000 7.195202 2.776574 4.399539 3.482092 4.768433 2.210845 3.931392 1.105840 3.512827 2.838383 4.381716 2.180546 3.604569 4.144136 3.890867 6.112378 6.641246 7.200193 8.058984 6.008073 8.526475 8.899894 2.548555 4.964605 0.000000 6.358897 2.484539 4.667041 2.823941 4.570061 2.187079 3.428878 1.107292 2.929286 3.548516 4.466160 2.152803 4.284605 2.877750 3.882097 5.993440 6.866400 6.800164 8.247863 6.615959 8.195446 8.836800 2.415057 4.217934 1.778696 0.000000 5.376456 2.549593 3.794237 2.827171 4.213075 3.429317 2.186406 2.929102 1.107952 4.460194 3.546210 2.156102 4.277622 2.884103 3.357331 5.389913 6.395043 5.933791 7.607699 6.512920 7.239309 7.982188 4.224156 2.410695 3.940374 2.859908 0.000000 5.868730 2.865088 2.862200 3.481518 4.246398 3.922318 2.210665 3.508038 1.104993 4.360575 2.829700 2.181224 3.581659 4.149859 3.067190 5.198509 5.889865 5.936790 7.046566 5.835447 7.105535 7.586922 4.959437 2.555489 4.317547 3.938646 1.783312 0.000000 10.087658 5.684919 6.649395 2.706808 7.878414 2.149736 3.399449 3.535796 4.447834 1.106721 2.918816 4.262316 2.176652 3.953452 6.660689 9.158884 9.629421 10.203194 10.996055 8.920991 11.505172 11.858474 2.380051 4.197054 3.787060 4.309104 5.166182 5.150465 0.000000 9.416232 4.841019 5.732262 3.429455 6.892321 2.190345 3.920662 2.828862 4.371097 1.107806 3.516414 3.592043 2.195803 4.649834 5.723723 8.136684 8.456321 9.308457 9.835989 7.590686 10.579278 10.808204 2.528583 4.959010 2.589850 3.785195 5.166244 5.030123 1.784928 0.000000 8.441521 4.901583 4.671951 3.429436 6.549265 3.923740 2.189142 4.382554 2.826830 3.515185 1.107362 3.606000 2.194432 4.647287 5.209421 7.481216 7.891369 8.371029 9.035027 7.472669 9.472715 9.760731 4.960091 2.527930 5.054057 5.172342 3.780133 2.580520 3.940733 4.340420 0.000000 9.506318 5.720299 6.083148 2.707497 7.685640 3.402421 2.151077 4.456291 3.536480 2.920586 1.106830 4.271673 2.178284 3.951585 6.379598 8.786388 9.311404 9.657444 10.537510 8.857246 10.855981 11.248690 4.196078 2.384670 5.167626 5.169529 4.309148 3.783903 2.845651 3.943099 1.785722 0.000000 6.439546 2.098106 2.419778 3.618241 3.864715 3.052920 3.048464 2.204539 2.189290 3.193595 3.195345 1.101903 2.758576 4.598014 2.531580 5.000413 5.388942 6.150398 6.738927 4.797277 7.372942 7.616456 4.026445 4.019203 2.445115 3.066705 3.053577 2.413073 4.265227 3.357162 3.357077 4.267145 0.000000 9.951768 5.661083 5.702036 3.853315 7.535275 3.524615 3.522614 4.310023 4.301597 2.183091 2.183918 4.215646 1.106948 5.327096 6.166341 8.585601 8.791947 9.719710 10.044387 7.973177 10.874148 11.008285 4.305151 4.306693 4.511119 5.338869 5.332847 4.489765 2.421407 2.599205 2.600050 2.424330 3.689648 0.000000 8.328171 4.025525 4.001429 3.545090 5.800820 3.006847 2.999378 3.135696 3.119688 2.195243 2.191551 2.690792 1.105394 4.923738 4.436446 6.844270 7.058834 8.011408 8.340571 6.272893 9.170390 9.303892 3.989023 3.981292 3.305204 4.206299 4.193630 3.270263 3.082314 2.451786 2.444029 3.080674 1.970267 1.763795 0.000000 6.756464 3.903817 5.820760 2.197834 5.815901 2.891944 2.882578 2.946657 2.941897 4.352457 4.346262 3.396027 4.898769 1.117160 5.149935 7.143698 8.227440 7.630994 9.506711 8.260339 9.001951 9.857787 3.068396 3.047922 3.956671 2.368495 2.363556 3.953435 4.723510 5.071774 5.061446 4.716530 4.426711 5.919868 5.194314 0.000000 8.093980 5.298409 6.828810 2.113052 7.238984 3.435189 2.730978 4.139210 3.548005 4.544302 4.009200 4.455357 4.925393 1.105433 6.409650 8.500585 9.533983 8.967206 10.779275 9.536991 10.289721 11.126621 3.631138 2.388150 5.178114 3.903126 3.193428 4.382036 4.566388 5.498469 4.741639 3.971057 5.308091 5.767244 5.519899 1.793241 0.000000 8.512574 5.265559 7.145741 2.113947 7.357893 2.726433 3.436010 3.531869 4.136976 4.011354 4.547305 4.443678 4.927596 1.105460 6.578224 8.733897 9.721103 9.328082 11.053713 9.566232 10.712652 11.507154 2.385900 3.632369 4.359728 3.171348 3.903527 5.178836 3.977564 4.742756 5.499950 4.572116 5.302722 5.770824 5.520796 1.793969 1.786255 0.000000 2.641855 2.298633 3.214656 6.308312 1.024138 6.010493 5.943096 4.536245 4.441079 6.946043 6.888968 3.800147 6.900627 6.302806 2.044131 2.101049 3.335535 2.673623 4.499854 3.888736 4.050717 4.795290 6.571177 6.459499 4.714136 4.223152 4.105632 4.559253 7.952703 7.037650 6.939308 7.897140 4.254001 7.911518 6.222592 5.385636 6.931201 6.959899 0.000000 5.708809 6.599611 5.043381 10.567758 4.660050 10.137365 9.725640 8.777144 8.267172 10.392614 9.975792 7.635589 9.758525 11.058471 5.279014 3.433198 2.164895 3.874272 1.095703 2.720026 3.434073 2.171457 10.931264 10.264629 8.624306 8.993678 8.435856 7.727894 11.485223 10.249559 9.520218 11.067794 7.261686 10.384332 8.721314 10.362077 11.605123 11.848199 5.444988 0.000000 5.724145 4.121525 2.297496 7.672019 3.181040 7.118023 6.870258 5.898813 5.574285 7.169826 6.916935 4.755099 6.510499 8.416221 2.904851 2.999179 2.169690 4.314882 3.186119 1.104239 4.927369 4.454391 7.967742 7.582309 5.705779 6.382092 6.046252 5.122132 8.254586 7.002280 6.554910 8.012026 4.141477 7.100883 5.444208 7.921388 9.044855 9.173836 4.165623 3.331564 0.000000 5.424588 3.889940 3.090634 7.800633 2.781078 7.044796 7.299894 5.630840 5.958579 7.297033 7.561545 4.834262 7.005539 8.381073 2.975136 2.789015 2.172223 4.133670 3.352597 1.105920 4.870989 4.547719 7.706162 8.101114 5.237022 5.926992 6.270414 5.809531 8.402049 6.980652 7.439015 8.657831 4.436931 7.702640 5.987341 7.769227 9.149890 8.990755 3.514690 3.627602 1.772136 0.000000 6.237949 5.431185 3.987574 9.241523 4.049272 8.560466 8.556239 7.233813 7.223028 8.643464 8.644756 6.272160 8.123482 9.908469 4.276678 3.461435 2.163449 4.592266 2.634858 1.102982 4.850568 4.032547 9.303748 9.294499 6.872362 7.611748 7.597464 6.847954 9.739077 8.330878 8.330431 9.740677 5.722433 8.685514 7.043589 9.330634 10.601019 10.592368 4.904950 2.366877 1.798005 1.792017 0.000000 2.900923 6.730440 6.143843 10.504351 4.621116 10.497930 9.746124 9.131766 8.206073 11.297897 10.570184 8.053552 10.855270 10.433025 5.756955 3.465574 3.961582 2.170939 3.444838 5.472575 1.093347 2.192145 11.184735 9.940888 9.363977 8.879528 7.806414 7.793388 12.310744 11.463994 10.219559 11.571245 8.258938 11.749586 10.068148 9.494664 10.752564 11.245181 4.753771 4.350156 6.006846 5.936960 5.922336 0.000000 4.960601 7.555932 6.328398 11.529025 5.362878 11.329083 10.663134 9.941735 9.129897 11.840795 11.176543 8.769987 11.239806 11.750654 6.311282 3.940371 3.462703 3.411111 2.179943 4.719272 2.173818 1.094711 12.098074 11.003868 9.979937 9.931111 9.019059 8.577074 12.910828 11.854693 10.705281 12.236304 8.658338 11.985134 10.298827 10.920032 12.162589 12.582630 5.871745 2.505145 5.317016 5.471222 4.709238 2.526158 0.000000 C17H23ClN2O2 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 0 299.6470999999998 AuxInfo=1/0/N:20,14,22,13,19,10,11,21,8,9,17,6,7,12,18,16,15,1,5,4,3,2/E:(6,7)(9,10)(12,13)/CRV:3.3,5.3,8.3,11.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s2s8s9;s10s11;s4;s2s3s5;s5;s16;s1s16;s17;s17;s18;s19s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s5;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5623751 0.1127544 0.1015842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83151 LenC2= 13956 LenP2D= 43366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.12D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1379.86876704239 -1379.22984801927 0.638919023119 -1379.98553726713 -0.755689247864 -1380.31874182140 -0.333204554268 -1380.32476397412 -0.006022152715 -1380.33889108810 -0.014127113980 -1380.34031330644 -0.001422218348 -1380.34037963668 -0.000066330241 -1380.34044676262 -0.000067125932 -1380.34067909417 -0.000232331554 -1380.34067806276 0.000001031406 -1380.34068011363 -0.000002050870 -1380.34068019817 -0.000000084538 -1380.34068034576 -0.000000147587 -1380.34068035450 -0.000000008739 -1380.34068035484 -0.000000000341 -1380.34068035492 -0.000000000078 -1380.34068035488 0.000000000039 -1380.34068035 18 1.374402259025e+03 -7.142038280309e+03 2.434576377434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133231. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.57D+02 1.09D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 9.43D+01 2.43D+00. 135 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.95D-01 8.44D-02. 135 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.08D-04 1.34D-03. 81 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.37D-08 1.83D-05. 6 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.89D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.54D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 629 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.378 -5.970 215.276 16.063 0.183 147.652 409.276 -12.927 401.886 37.050 -12.447 258.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4662.600S 2017-11-14T01:07:48.000+01:00 -100.71183 -18.79506 -18.74839 -14.04288 -13.98156 -10.04802 -9.97176 -9.96659 -9.95486 -9.93014 -9.92627 -9.92486 -9.92156 -9.91754 -9.91241 -9.90876 -9.89362 -9.88995 -9.88863 -9.88777 -9.88700 -9.88612 -9.19078 -7.01635 -7.00295 -7.00256 -1.00509 -0.92483 -0.87465 -0.84325 -0.80479 -0.76785 -0.72599 -0.70897 -0.70085 -0.69965 -0.67541 -0.63127 -0.62357 -0.60890 -0.58864 -0.55674 -0.55162 -0.54312 -0.53075 -0.51462 -0.49817 -0.47960 -0.45066 -0.44564 -0.43709 -0.43194 -0.41103 -0.40450 -0.40132 -0.39773 -0.39576 -0.38830 -0.37839 -0.37375 -0.37105 -0.36677 -0.36563 -0.35119 -0.34725 -0.34676 -0.34564 -0.34154 -0.32478 -0.32320 -0.31893 -0.30936 -0.30465 -0.29477 -0.29035 -0.28963 -0.28016 -0.27036 -0.26844 -0.26410 -0.25709 -0.24352 -0.23022 -0.22209 -0.20798 -0.15699 -0.05164 -0.04544 -0.02578 -0.00591 0.04324 0.07311 0.07766 0.08893 0.09619 0.09980 0.10424 0.10488 0.10669 0.11121 0.11326 0.11516 0.12935 0.13260 0.13566 0.14039 0.14237 0.14715 0.15369 0.15750 0.16351 0.16890 0.17123 0.17343 0.18049 0.18316 0.18720 0.18892 0.19538 0.19808 0.20271 0.21113 0.21273 0.22006 0.22244 0.22632 0.23125 0.23768 0.23995 0.24702 0.25594 0.26115 0.27377 0.27776 0.28338 0.28836 0.29138 0.29659 0.29768 0.30079 0.30872 0.31272 0.32110 0.33998 0.34397 0.34739 0.34997 0.35510 0.35997 0.36266 0.36591 0.36676 0.37616 0.37991 0.38690 0.39299 0.39460 0.40228 0.41334 0.41678 0.42362 0.42900 0.43495 0.44450 0.45114 0.45973 0.46919 0.47928 0.48434 0.48683 0.48945 0.49061 0.49950 0.50834 0.51934 0.52483 0.52740 0.55296 0.56742 0.57488 0.58968 0.59747 0.60450 0.61034 0.62634 0.64042 0.65497 0.66703 0.68435 0.68600 0.69243 0.70609 0.74513 0.76587 0.77230 0.80757 0.82395 0.83518 0.84480 0.85765 0.86963 0.87725 0.88300 0.89142 0.90632 0.91585 0.92356 0.93984 0.95291 0.95433 0.97162 0.99057 1.00198 1.01432 1.02203 1.03116 1.03962 1.06183 1.06936 1.08749 1.09855 1.10276 1.12197 1.12526 1.14146 1.14913 1.15484 1.16523 1.18260 1.18490 1.19701 1.19830 1.22157 1.22526 1.24356 1.25695 1.28307 1.31395 1.32809 1.35662 1.36516 1.42039 1.47871 1.52784 1.53743 1.54204 1.69383 1.79085 5.87274 5.90407 5.91210 8.81779 22.27915 22.39888 22.46353 22.54037 22.55274 22.57229 22.58272 22.59816 22.62542 22.63116 22.65912 22.66742 22.66991 22.68312 22.69518 22.70291 22.77367 31.50037 31.55869 41.54723 41.55115 217.72122 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 Cl O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.066836 -0.319510 -0.263398 -0.063114 -0.472047 -0.103571 -0.106463 -0.505716 -0.485553 -0.414375 -0.416283 0.030317 -0.445029 -0.646471 0.253673 0.420446 0.370242 -0.305411 -0.400718 -0.821173 -0.246796 -0.228348 0.211547 0.211208 0.213476 0.222537 0.215411 0.238795 0.210250 0.191426 0.196675 0.208603 0.252576 0.213649 0.213148 0.194590 0.225776 0.223735 0.329824 0.236097 0.290576 0.227365 0.218076 0.257045 0.233751 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 Cl O O N N C C C C C C C C C C C C C C C C C -0.066836 -0.319510 -0.263398 -0.063114 -0.142223 0.107976 0.104745 -0.069702 -0.031348 -0.012700 -0.011005 0.282893 -0.018232 -0.002369 0.253673 0.420446 0.370242 -0.305411 -0.164621 -0.085157 0.010249 0.005403 0.00000 2.67614761e-02 -7.12523095e-02 -4.89997668e-01 2.72378037e+02 -5.96957336e+00 2.15276104e+02 1.60632865e+01 1.83150776e-01 1.47651635e+02 -18.6573 -4.9393 -0.0015 -0.0007 0.0012 4.7672 16.3212 22.6609 37.0596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1638 22.5762 37.0508 66.0726 74.5703 90.7731 124.7644 139.4978 145.9199 175.9768 191.2518 197.8928 218.2879 223.7761 261.6834 270.3818 284.4721 292.5519 308.2120 314.3650 358.4614 381.9849 384.8614 423.0345 425.2335 438.7408 442.8222 474.2581 509.1149 525.1674 542.4733 562.5137 608.2928 643.2660 654.5644 674.1266 695.0110 714.8811 733.4546 751.2834 772.5910 794.0541 811.3987 815.0298 833.4813 839.0919 862.1399 891.3930 894.4815 911.5909 932.9655 962.0788 969.2582 972.7870 984.6043 995.7440 1008.0141 1014.3720 1051.7248 1084.2086 1085.2214 1092.3345 1103.2773 1104.3775 1123.5147 1131.8206 1138.7165 1141.1611 1165.8959 1185.0769 1188.8830 1203.7977 1237.5476 1244.8628 1252.3950 1261.4705 1269.2825 1282.5725 1284.3104 1308.5404 1319.3589 1324.3145 1342.9365 1346.6101 1349.1798 1357.6855 1359.5090 1365.2334 1369.7860 1398.0773 1416.4623 1430.7834 1447.2870 1453.9894 1454.1465 1458.8881 1462.2141 1467.1414 1480.1441 1481.1278 1489.8905 1494.2336 1499.0871 1572.4803 1609.0546 1660.4168 2875.7604 2978.0815 2979.9339 2983.1182 2987.0258 2987.7979 2997.2473 3001.4028 3008.8958 3010.5575 3028.9734 3041.7408 3043.3179 3053.7576 3057.8220 3067.6463 3067.8053 3075.8223 3091.2063 3134.1700 3155.9079 3178.2737 3514.8822 4.2324 5.6416 4.9204 4.9170 5.3175 8.1800 3.2869 2.7627 5.1521 2.4700 1.0623 1.6862 5.0519 2.3232 2.4300 4.3807 2.3781 3.7012 3.7658 4.2165 3.2178 2.5784 3.7913 3.8375 3.0816 2.2590 4.6221 4.4624 3.9306 4.0940 3.6047 2.2727 1.4759 5.1218 4.9966 4.9733 4.9430 5.0508 4.2670 3.0883 1.2803 2.5704 3.7032 3.6398 1.5120 2.9003 4.2612 1.5641 1.3444 4.7282 2.1920 2.0770 1.3371 1.8509 8.1831 1.6289 3.7750 1.8492 1.5384 1.3753 1.7883 1.7080 1.7136 1.6248 1.1147 1.8191 3.1207 2.4997 2.3487 1.5088 1.5369 1.9671 2.1388 1.3546 1.7730 1.3366 1.5668 1.9130 1.4585 1.3413 1.2844 1.3311 1.3951 1.5168 1.4084 1.4956 1.4397 4.3458 1.4907 1.2316 2.1451 1.1664 1.0864 1.0840 1.0923 1.0753 1.0782 2.7946 1.1916 1.0906 1.0531 1.4469 1.3926 5.7968 6.8965 7.9030 1.0545 1.0645 1.0671 1.0363 1.0625 1.0654 1.0643 1.0756 1.0771 1.0742 1.1007 1.1020 1.0952 1.0997 1.1014 1.0968 1.1005 1.0936 1.1002 1.0876 1.0928 1.0981 1.0753 0.0001 0.0017 0.0040 0.0126 0.0174 0.0397 0.0301 0.0317 0.0646 0.0451 0.0229 0.0389 0.1418 0.0685 0.0980 0.1887 0.1134 0.1866 0.2108 0.2455 0.2436 0.2217 0.3309 0.4046 0.3283 0.2562 0.5340 0.5914 0.6003 0.6653 0.6250 0.4237 0.3218 1.2487 1.2613 1.3316 1.4068 1.5208 1.3524 1.0270 0.4502 0.9549 1.4365 1.4246 0.6189 1.2031 1.8661 0.7323 0.6338 2.3149 1.1241 1.1327 0.7401 1.0320 4.6740 0.9516 2.2599 1.1211 1.0026 0.9525 1.2408 1.2007 1.2289 1.1676 0.8290 1.3729 2.3842 1.9179 1.8810 1.2485 1.2799 1.6795 1.9299 1.2369 1.6385 1.2532 1.4873 1.8541 1.4174 1.3532 1.3173 1.3755 1.4824 1.6206 1.5104 1.6243 1.5678 4.7724 1.6480 1.4184 2.5358 1.4069 1.3408 1.3502 1.3609 1.3484 1.3582 3.5441 1.5382 1.4096 1.3773 1.9034 1.8439 8.4452 10.5201 12.8373 5.1383 5.5623 5.5830 5.4337 5.5857 5.6035 5.6331 5.7087 5.7456 5.7362 5.9497 6.0075 5.9765 6.0422 6.0675 6.0814 6.1025 6.0958 6.1941 6.2945 6.4128 6.5355 7.8271 0.0539 0.3838 0.3013 0.9151 1.0805 2.6853 1.7776 1.1279 0.9526 5.4303 0.1861 2.4805 0.6904 2.3493 0.8841 5.6671 0.8761 2.9194 2.9951 4.2928 0.7707 4.6595 10.1971 6.3847 1.2878 6.1798 5.4848 11.8921 0.8807 3.2603 2.9485 6.1191 67.7160 17.7198 2.4420 16.1692 3.6618 57.0238 5.5562 18.6765 61.0113 0.8988 11.9115 8.7282 0.3907 1.1091 16.6843 1.6153 0.8253 17.5723 52.8768 1.5102 2.6680 6.0199 386.9544 41.2270 44.2818 26.7243 10.3070 0.5035 1.8281 0.3432 6.7040 22.1143 0.1449 36.0229 44.4525 29.3802 425.7789 53.0776 41.9719 13.9223 7.4483 11.5679 8.0590 13.7661 4.9466 35.7591 12.8303 0.2576 0.4901 0.9141 0.5333 17.6074 9.2216 14.4571 10.7692 47.8700 1.9619 24.2604 43.3153 10.5797 2.5132 6.2909 39.0521 13.5268 19.0486 10.4734 38.4433 19.8096 1.6385 284.3693 246.5135 17.2402 18.9332 168.5600 95.6192 6.6139 5.0939 21.0288 14.6441 20.3200 78.2468 141.4023 1.3728 72.7284 17.5660 3.2651 11.1778 26.2693 103.5551 8.7938 30.3978 37.2058 18.0683 6.9465 15.3260 9.0456 41.6595 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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