Gaussian 09 GINC-KIMIK2069 CBGUSER 000037745 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 313.6504999999998 0 1 AuxInfo=1/0/N:23,14,12,13,20,18,11,9,10,16,19,7,21,6,22,15,17,8,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,11.3,13.3,15.3,16.3,17.3,21.1/rA:47ClOOO1NCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s5;s6;s9;s10;s12s13;s8;s3s11;s3s15;s15;s17;s18;s2s4;s1s19s20;s21;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-909.inp" -scrdir="/scratch/" chk=000037745.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037745 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 23 23 23 22 8 21 16 17 21 7 9 10 7 8 11 24 25 26 15 27 12 28 29 13 30 31 16 32 33 14 34 35 14 36 37 38 39 17 18 40 41 19 20 42 22 43 22 44 23 45 46 47 1.7207 1.4281 1.3646 1.4298 1.3698 1.2236 1.4627 1.4695 1.4697 1.5356 1.5436 1.5408 1.096 1.0978 1.0984 1.5124 1.0966 1.5294 1.0927 1.0979 1.5296 1.0981 1.0968 1.5238 1.0972 1.0971 1.5245 1.0959 1.0977 1.5243 1.0975 1.0958 1.0954 1.0969 1.4017 1.4034 1.096 1.0987 1.3975 1.3968 1.0876 1.3924 1.0875 1.3926 1.0871 1.4987 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 7 7 9 7 7 7 8 8 11 5 5 5 6 6 25 2 2 2 6 6 15 5 5 5 12 12 28 5 5 5 13 13 30 6 6 6 16 16 32 9 9 9 14 14 34 10 10 10 14 14 36 12 12 12 13 13 38 8 8 17 3 3 3 11 11 40 3 3 15 15 15 20 17 17 22 18 18 22 2 2 4 1 1 19 21 21 21 45 45 46 2 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 21 17 9 10 10 8 11 24 11 24 24 6 25 26 25 26 26 6 15 27 15 27 27 12 28 29 28 29 29 13 30 31 30 31 31 16 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 17 18 18 11 40 41 40 41 41 15 19 19 20 42 42 22 43 43 22 44 44 4 23 23 19 20 20 45 46 47 46 47 47 115.5544 111.1354 110.4681 110.4709 111.1966 109.9906 108.64 110.196 113.8523 109.2744 104.7556 110.6292 109.5365 110.6922 109.2319 109.8245 106.841 110.3684 110.4116 106.7003 113.6489 108.6761 106.7202 111.1431 112.5872 111.0269 104.4907 109.6996 107.6357 111.1428 110.8673 109.7978 109.5436 108.0744 107.2978 113.261 108.9499 109.8026 108.1552 109.3725 107.1012 111.3408 109.804 109.589 109.6273 109.4344 106.9427 111.3275 109.5444 109.7492 109.4523 109.7139 106.9517 110.4535 110.0987 109.4848 110.1025 109.5045 107.1326 122.2006 119.6314 118.1385 111.3967 106.1914 112.17 108.511 111.8685 106.3421 121.6056 117.1685 121.1569 120.8493 120.5382 118.6121 119.8255 119.6805 120.492 120.1332 119.07 120.7946 126.3103 109.6419 124.0478 120.121 120.0113 119.8673 109.7852 109.8065 109.3701 110.6625 108.5854 108.5989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 8 8 17 17 17 16 16 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 8 8 8 11 11 11 24 24 24 7 7 7 11 11 11 24 24 24 7 7 7 8 8 8 24 24 24 2 2 6 6 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 8 8 18 18 8 8 17 17 3 3 15 15 15 15 42 42 17 17 43 43 18 18 44 44 2 2 2 4 4 4 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 8 8 8 21 21 16 16 16 17 17 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 6 15 27 4 23 11 40 41 15 19 6 25 26 6 25 26 12 28 29 12 28 29 13 30 31 13 30 31 5 25 26 5 25 26 5 25 26 2 15 27 2 15 27 2 15 27 16 32 33 16 32 33 16 32 33 17 18 17 18 17 18 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 3 40 41 3 40 41 3 40 41 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 3 19 3 19 20 42 20 42 22 43 22 43 22 44 22 44 1 20 1 20 1 19 1 19 45 46 47 45 46 47 -173.5109 59.9971 -55.6061 0.0052 179.9784 -92.1522 149.8885 34.1221 69.1468 -113.8408 59.4256 179.8924 -62.55 -177.1192 -56.6523 60.9052 -178.0087 -61.1719 59.5888 58.9574 175.7942 -63.4451 178.002 -59.9068 58.4803 -58.9657 63.1255 -178.4873 55.7944 -64.854 178.278 -178.9773 60.3743 -56.4937 -64.7419 174.6097 57.7417 68.3032 -167.0365 -48.3804 -53.8861 70.7743 -170.5697 -170.6062 -45.9458 72.7102 175.6449 55.2346 -61.7713 -61.4245 178.1653 61.1593 57.895 -62.5153 -179.5212 63.8563 -114.1326 -60.7808 121.2303 179.447 1.4581 -55.798 -177.3982 65.414 -177.4859 60.9139 -56.2739 67.3694 -54.2308 -171.4186 55.8125 -65.3833 177.476 -67.0441 171.76 54.6193 176.357 55.1611 -61.9796 71.6475 -171.8001 -54.7924 -167.4919 -50.9395 66.0682 -51.1746 65.3778 -177.6145 52.3178 174.1269 -68.3431 174.0208 -64.1702 53.3599 -68.9844 52.8247 170.3547 -52.3186 -174.1254 68.3305 68.931 -52.8757 -170.4199 -174.0026 64.1906 -53.3535 0.7423 -176.1517 178.7599 1.866 177.4426 -2.3339 -0.6275 179.5959 -178.979 1.5397 -1.9523 178.5664 -0.5222 -179.9805 179.2586 -0.1998 -179.4691 0.7576 0.0079 -179.7653 -179.3123 0.4613 0.1367 179.9102 60.8747 -61.0048 179.9203 -119.1514 118.9691 -0.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15890 LenP2D= 49694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.42D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00296 0.00455 0.00574 0.00609 0.00662 0.00676 0.00920 0.00999 0.01216 0.01437 0.01642 0.01757 0.02100 0.02114 0.02137 0.02155 0.02160 0.02180 0.02188 0.02315 0.02499 0.03024 0.03194 0.03293 0.03996 0.04135 0.04373 0.04539 0.04607 0.04789 0.04845 0.04952 0.05000 0.05066 0.05214 0.05427 0.05595 0.05656 0.05962 0.06065 0.06139 0.06313 0.06762 0.07221 0.07462 0.07962 0.08016 0.08049 0.08090 0.08502 0.08641 0.08739 0.09026 0.09221 0.09347 0.09452 0.11473 0.11703 0.12049 0.12239 0.13085 0.13447 0.14087 0.15202 0.15896 0.15914 0.15993 0.16022 0.16087 0.16253 0.16682 0.18088 0.18824 0.18912 0.20049 0.21313 0.21936 0.22652 0.23126 0.23752 0.24266 0.24987 0.25137 0.25406 0.25690 0.27498 0.28125 0.28322 0.29046 0.29104 0.29322 0.29615 0.30038 0.30921 0.32064 0.32830 0.33583 0.33802 0.33885 0.33899 0.33936 0.33949 0.33990 0.34005 0.34020 0.34034 0.34058 0.34112 0.34136 0.34158 0.34191 0.34263 0.34399 0.34441 0.34454 0.34545 0.34738 0.34884 0.35110 0.35142 0.35241 0.35994 0.37155 0.37781 0.40664 0.41403 0.41910 0.44549 0.46009 0.46748 0.47215 0.47990 0.52270 0.90488 RFO step: Lambda=-1.47691326D-09. 1 2 0.00031030 0.00000014 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.45020 2.86926 2.64510 2.80189 2.66172 2.36570 2.79639 2.80587 2.80829 2.93667 2.91314 2.91561 2.09892 2.09067 2.11486 2.86889 2.08856 2.91503 2.08960 2.12253 2.91375 2.12138 2.08947 2.89630 2.09781 2.08870 2.92127 2.09224 2.09243 2.92148 2.09184 2.09185 2.09056 2.09796 2.69644 2.68246 2.08437 2.09775 2.67552 2.66559 2.06930 2.65173 2.06487 2.66005 2.06519 2.86184 2.08869 2.08228 2.07873 2.03381 2.06339 1.97202 1.98460 1.94765 1.90872 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3.45021 2.86922 2.64508 2.80187 2.66173 2.36571 2.79638 2.80585 2.80828 2.93669 2.91312 2.91560 2.09892 2.09067 2.11486 2.86890 2.08856 2.91504 2.08961 2.12253 2.91376 2.12138 2.08947 2.89630 2.09781 2.08870 2.92128 2.09224 2.09243 2.92147 2.09184 2.09185 2.09056 2.09796 2.69643 2.68245 2.08437 2.09775 2.67552 2.66559 2.06930 2.65174 2.06488 2.66005 2.06519 2.86183 2.08870 2.08227 2.07873 2.03381 2.06337 1.97207 1.98465 1.94766 1.90872 1.93328 1.89026 1.98780 1.84735 1.89218 1.96477 1.89401 1.95152 1.88732 1.89715 1.86541 1.84923 1.89945 1.86528 2.06400 1.87032 1.90588 1.94161 1.90042 1.93010 1.91751 1.90391 1.86888 1.93425 1.94181 1.88900 1.90328 1.91924 1.87533 1.99115 1.90008 1.91895 1.87368 1.90395 1.87190 1.93143 1.90892 1.89899 1.93203 1.91228 1.87916 1.93345 1.89464 1.90932 1.91401 1.93138 1.87989 1.92226 1.92852 1.90801 1.92896 1.90852 1.86660 2.17522 2.05373 2.05132 1.99380 1.79990 1.89863 1.92711 1.93694 1.90129 2.17461 1.99814 2.10912 2.13981 2.06511 2.07763 2.08100 2.07346 2.12871 2.05627 2.11498 2.11174 2.15943 1.92393 2.19968 2.07354 2.08097 2.12866 1.90479 1.93734 1.91590 1.87669 1.89823 1.92995 -2.56764 1.47888 -0.57725 0.06592 -3.05817 -1.36524 2.82611 0.80940 0.92906 -2.26750 1.42972 -2.76514 -0.71193 -2.61012 -0.52180 1.53141 -2.99563 -0.87992 1.16896 1.02520 3.14091 -1.09339 2.99948 -1.16294 0.89363 -1.02796 1.09281 -3.13381 1.06165 -1.03055 -3.04964 -3.01670 1.17429 -0.84481 -0.94378 -3.03598 1.22811 1.21407 -2.93408 -0.77285 -0.95928 1.17576 -2.94620 -3.03628 -0.90124 1.25999 2.96359 0.87149 -1.17443 -1.15947 3.03161 0.98570 0.89183 -1.20027 3.03700 1.19951 -1.85791 -0.90995 2.31582 -3.05341 0.17235 -0.97809 -3.11102 1.12383 -3.08377 1.06648 -0.98185 1.15573 -0.97720 -3.02553 0.98844 -1.11407 3.12217 -1.15482 3.02585 0.97890 3.07626 0.97375 -1.07320 1.26571 -2.99853 -0.88841 -2.91059 -0.89164 1.21848 -0.88761 1.13134 -3.04172 0.93737 3.07349 -1.15995 3.05673 -1.09034 0.95940 -1.15660 0.97952 3.02926 -0.94530 -3.08116 1.15172 1.14566 -0.99020 -3.04051 -3.06610 1.08123 -0.96908 0.04270 -3.04062 3.10023 0.01691 3.06002 -0.04289 -0.00349 -3.10639 -3.10245 0.04551 -0.01356 3.13440 -0.01294 -3.13313 3.08970 -0.03049 -3.13804 -0.00378 -0.00302 3.13124 -3.13227 0.01669 -0.01204 3.13692 1.38119 -0.68417 -2.82314 -1.74240 2.47542 0.33646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.002236 0.000310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.235522e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 23 23 23 22 8 21 16 17 21 7 9 10 7 8 11 24 25 26 15 27 12 28 29 13 30 31 16 32 33 14 34 35 14 36 37 38 39 17 18 40 41 19 20 42 22 43 22 44 23 45 46 47 1.8258 1.5183 1.3997 1.4827 1.4085 1.2519 1.4798 1.4848 1.4861 1.554 1.5416 1.5429 1.1107 1.1063 1.1191 1.5182 1.1052 1.5426 1.1058 1.1232 1.5419 1.1226 1.1057 1.5327 1.1101 1.1053 1.5459 1.1072 1.1073 1.546 1.107 1.107 1.1063 1.1102 1.4269 1.4195 1.103 1.1101 1.4158 1.4106 1.095 1.4032 1.0927 1.4076 1.0929 1.5144 1.1053 1.1019 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 7 7 9 7 7 7 8 8 11 5 5 5 6 6 25 2 2 2 6 6 15 5 5 5 12 12 28 5 5 5 13 13 30 6 6 6 16 16 32 9 9 9 14 14 34 10 10 10 14 14 36 12 12 12 13 13 38 8 8 17 3 3 3 11 11 40 3 3 15 15 15 20 17 17 22 18 18 22 2 2 4 1 1 19 21 21 21 45 45 46 2 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 21 17 9 10 10 8 11 24 11 24 24 6 25 26 25 26 26 6 15 27 15 27 27 12 28 29 28 29 29 13 30 31 30 31 31 16 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 17 18 18 11 40 41 40 41 41 15 19 19 20 42 42 22 43 43 22 44 44 4 23 23 19 20 20 45 46 47 46 47 47 116.5288 118.2234 112.9885 113.7093 111.5921 109.3615 110.7689 108.3056 113.8918 105.8463 108.4125 112.5736 108.5184 111.813 108.135 108.6991 106.8806 105.9517 108.8321 106.8713 118.2593 107.1611 109.1989 111.2474 108.8857 110.586 109.8639 109.0868 107.08 110.8254 111.2572 108.2311 109.0494 109.9649 107.4479 114.0838 108.8665 109.9482 107.3539 109.0889 107.2519 110.6639 109.3724 108.8044 110.6968 109.5655 107.6673 110.7779 108.5556 109.3962 109.664 110.6603 107.7097 110.137 110.496 109.3212 110.522 109.3499 106.9482 124.6314 117.6702 117.5315 114.2367 103.1252 108.7826 110.416 110.979 108.9364 124.5975 114.4839 120.8431 122.6027 118.3221 119.0389 119.2329 118.7999 121.9662 117.8153 121.1797 120.9935 123.7253 110.2325 126.0338 118.805 119.2309 121.9627 109.1384 110.9997 109.7733 107.5255 108.7646 110.5742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 8 8 17 17 17 16 16 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 8 8 8 11 11 11 24 24 24 7 7 7 11 11 11 24 24 24 7 7 7 8 8 8 24 24 24 2 2 6 6 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 8 8 18 18 8 8 17 17 3 3 15 15 15 15 42 42 17 17 43 43 18 18 44 44 2 2 2 4 4 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 8 8 8 21 21 16 16 16 17 17 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 6 15 27 4 23 11 40 41 15 19 6 25 26 6 25 26 12 28 29 12 28 29 13 30 31 13 30 31 5 25 26 5 25 26 5 25 26 2 15 27 2 15 27 2 15 27 16 32 33 16 32 33 16 32 33 17 18 17 18 17 18 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 3 40 41 3 40 41 3 40 41 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 3 19 3 19 20 42 20 42 22 43 22 43 22 44 22 44 1 20 1 20 1 19 1 19 45 46 47 45 46 -147.1237 84.7236 -33.0842 3.7756 -175.2256 -78.2207 161.9257 46.3777 53.2236 -129.9242 81.9115 -158.4362 -40.7965 -149.5601 -29.9079 87.7318 -171.6474 -50.4273 66.9651 58.736 179.9561 -62.6515 171.8657 -66.6233 51.208 -58.8961 62.6149 -179.5538 60.8334 -59.041 -174.7269 -172.8399 67.2858 -48.4002 -54.071 -173.9454 70.3687 69.5572 -168.1129 -44.2825 -54.9659 67.364 -168.8056 -173.9679 -51.6379 72.1925 169.8015 49.9332 -67.2891 -66.4335 173.6983 56.476 51.0973 -68.7709 174.0068 68.726 -106.4496 -52.137 132.6874 -174.9494 9.875 -56.0378 -178.2464 64.3942 -176.684 61.1075 -56.252 66.2212 -55.9874 -173.3469 56.6345 -63.8304 178.8879 -66.1656 173.3696 56.0878 176.2582 55.7933 -61.4884 72.5228 -171.8009 -50.8985 -166.7621 -51.0858 69.8166 -50.8532 64.8231 -174.2745 53.7067 176.0975 -66.4611 175.1369 -62.4722 54.9691 -66.2704 56.1205 173.5618 -54.1618 -176.5373 65.9887 65.6414 -56.7341 -174.2081 -175.6744 61.9501 -55.5239 2.4528 -174.2103 177.6346 0.9714 175.3225 -2.4594 -0.2017 -177.9836 -177.7599 2.6057 -0.7778 179.5878 -0.7416 -179.5151 177.025 -1.7484 -179.7966 -0.2173 -0.1743 179.405 -179.4648 0.9576 -0.6889 179.7335 79.0812 -39.2544 -161.8021 -99.8916 141.7728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:23,14,12,13,20,18,11,9,10,16,19,7,21,6,22,15,17,8,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,11.3,13.3,15.3,16.3,17.3,21.1/rA:47ClOOO1NCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s5;s6;s9;s10;s12s13;s8;s3s11;s3s15;s15;s17;s18;s2s4;s1s19s20;s21;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.651860 0.000000 5.060728 3.073670 0.000000 5.979647 2.310129 4.368056 0.000000 8.573467 3.548993 5.464710 4.781435 0.000000 6.861211 2.440626 3.103605 4.240493 2.465834 0.000000 8.315179 3.004780 4.486648 4.843319 1.462719 1.535600 0.000000 6.047266 1.428142 2.927756 2.722035 2.897382 1.543553 2.522153 0.000000 8.305117 4.485549 5.819468 5.462428 1.469522 2.878598 2.408805 3.428914 0.000000 10.019207 4.595144 6.757093 5.790272 1.469653 3.775238 2.408953 4.237431 2.425103 0.000000 7.039590 2.941014 2.440456 5.026400 3.804072 1.540789 2.498913 2.584580 4.274615 4.907392 0.000000 8.880036 5.460754 7.060351 5.918047 2.473804 4.268760 3.772787 4.452526 1.529355 2.900316 5.737671 0.000000 10.549454 5.554137 7.875780 6.231573 2.474110 4.938128 3.773123 5.121212 2.900573 1.529600 6.238861 2.504337 0.000000 10.326978 6.230118 8.165593 6.772814 2.922507 5.202810 4.291412 5.467383 2.521934 2.521701 6.593785 1.524546 1.524260 0.000000 4.536244 2.415311 2.419394 2.818028 4.211831 2.557922 3.880117 1.512446 4.363198 5.625708 3.211027 5.256540 6.376136 6.492768 0.000000 5.920576 3.561313 1.429799 5.256360 5.019547 2.559347 3.882472 3.117200 5.242185 6.266544 1.523759 6.630926 7.493065 7.692191 2.988995 0.000000 4.000261 3.066438 1.369751 3.705035 5.292484 3.170943 4.644662 2.551817 5.452505 6.692704 3.151134 6.495214 7.598927 7.735557 1.401719 2.309305 0.000000 4.000975 3.453792 3.676362 2.915094 4.746336 3.641348 4.803235 2.521126 4.636350 6.138976 4.529626 5.160088 6.583835 6.499506 1.403441 4.264697 2.406236 0.000000 2.702648 4.339106 2.361640 4.456957 6.548428 4.495921 5.992584 3.835555 6.546189 7.978818 4.435624 7.464837 8.787133 8.801316 2.438204 3.321501 1.397502 2.787226 0.000000 2.701318 4.626417 4.149505 3.838569 6.107862 4.831537 6.109771 3.812953 5.870275 7.514055 5.495559 6.323822 7.918985 7.726282 2.435389 4.881278 2.781027 1.396796 2.410269 0.000000 6.534744 1.364555 3.845435 1.223618 4.430549 3.697621 4.201891 2.362811 5.344111 5.372942 4.261088 6.043105 6.069459 6.787037 2.872773 4.659100 3.568780 3.496099 4.572582 4.527594 0.000000 1.720696 4.984712 3.641670 4.516607 6.891714 5.180556 6.615453 4.326905 6.720328 8.334136 5.458923 7.386556 8.924707 8.793372 2.815572 4.502552 2.414015 2.417296 1.392417 1.392585 4.982442 0.000000 7.576377 2.341559 4.600949 2.407642 5.425430 4.765378 5.057992 3.669013 6.538247 6.118992 5.021146 7.260399 6.872669 7.811046 4.233723 5.469555 4.645108 4.937663 5.590141 5.850159 1.498683 6.134346 0.000000 6.594677 3.371603 3.448941 4.840693 2.762613 1.096036 2.172893 2.168120 2.575819 4.128784 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AuxInfo=1/0/N:23,14,12,13,20,18,11,9,10,16,19,7,21,6,22,15,17,8,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,11.3,13.3,15.3,16.3,17.3,21.1/rA:47ClOOO1NCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s5;s6;s9;s10;s12s13;s8;s3s11;s3s15;s15;s17;s18;s2s4;s1s19s20;s21;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.759325 0.000000 5.153371 3.345238 0.000000 6.898591 2.339272 5.197040 0.000000 8.826288 3.692014 5.678847 4.257468 0.000000 7.121957 2.443019 3.216533 4.144306 2.523938 0.000000 8.548032 2.984386 4.663131 4.349081 1.479788 1.554020 0.000000 6.170639 1.518346 3.091150 2.792139 2.996451 1.541567 2.525833 0.000000 9.228545 4.953396 6.329139 5.517256 1.484801 3.229705 2.471965 3.957150 0.000000 9.976349 4.338765 6.863055 4.476879 1.486085 3.798269 2.483286 4.059832 2.457047 0.000000 7.316075 2.903866 2.532419 5.086233 3.870966 1.542874 2.548696 2.585243 4.511308 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6.708155 4.630335 6.126109 3.892684 7.239772 7.915299 4.587089 7.996652 8.623611 9.073957 2.472263 3.577513 1.415825 2.809324 0.000000 2.797303 4.625485 4.243670 4.430343 6.268364 5.006098 6.231313 3.837325 6.754089 7.324569 5.670969 7.053783 7.609170 8.027742 2.482414 5.176106 2.840132 1.410569 2.458005 0.000000 7.026280 1.399724 4.488064 1.251875 4.257835 3.670653 3.929827 2.482558 5.616939 4.549901 4.299003 6.287084 5.314098 6.504328 3.199656 5.012499 4.080427 3.672407 5.097414 4.787675 0.000000 1.825765 5.001531 3.672604 5.303813 7.037708 5.327401 6.732436 4.345621 7.517670 8.188821 5.619831 8.019460 8.662207 9.077095 2.832713 4.785021 2.431897 2.413333 1.403237 1.407639 5.372688 0.000000 7.865008 2.391413 5.154698 2.468033 5.430754 4.779649 4.917915 3.805313 6.861997 5.500784 5.047289 7.606344 6.355663 7.672162 4.441959 5.757675 5.015154 4.994505 5.948379 5.945415 1.514419 6.340293 0.000000 6.931017 3.390079 3.510503 4.796808 2.719106 1.110699 2.175519 2.131936 2.901831 4.173444 2.167178 4.097015 5.099771 5.233433 2.780027 2.749982 3.384473 3.726042 4.606090 4.863834 4.531163 5.202426 5.759994 0.000000 8.862419 2.582279 4.838339 3.982262 2.110377 2.170074 1.106335 2.729987 3.383665 2.525065 2.827641 4.600586 3.986346 4.847112 4.218777 4.290414 5.004195 5.193618 6.401845 6.555036 3.378837 7.040729 4.118210 3.077720 0.000000 9.294628 3.922612 5.105532 5.453339 2.161706 2.186913 1.119138 3.490647 2.631693 3.005825 2.688015 4.135902 4.388503 4.693263 4.786386 4.092714 5.407646 5.813904 6.785517 7.114988 4.956626 7.506358 5.813814 2.568992 1.787597 0.000000 6.576603 2.121539 4.156530 2.402528 2.476762 2.145544 2.593448 1.105218 3.462807 3.418579 3.498663 4.085645 4.037429 4.740897 2.151705 4.211325 3.486947 2.557347 4.622490 3.967913 2.557368 4.787966 4.030795 2.505943 2.847417 3.663173 0.000000 8.517819 4.922596 5.706076 5.706219 2.119017 2.866958 2.644610 3.710143 1.105770 3.406693 4.074034 2.182066 3.929672 3.499643 4.547009 4.869862 5.433695 5.036707 6.542681 6.208335 5.756219 6.856858 7.062736 2.198542 3.711105 2.753584 3.406546 0.000000 10.187727 5.636675 6.927963 6.398249 2.153828 3.804038 2.807218 4.783767 1.123193 2.751077 4.836310 2.184996 3.358398 2.830114 5.935499 5.963656 6.846613 6.512707 8.076279 7.787027 6.371835 8.468438 7.490946 3.539437 3.652127 2.523973 4.416114 1.792722 0.000000 10.905603 5.084239 7.448904 5.483707 2.162943 4.327745 2.827732 4.879342 2.760972 1.122587 5.326478 3.366507 2.183460 2.830388 6.334012 6.753357 7.390685 6.911875 8.720860 8.313606 5.410875 9.101905 6.207226 4.693364 2.841928 2.940400 4.384843 3.760621 2.578232 0.000000 9.846588 3.783469 6.671306 3.818443 2.111670 3.873197 2.654466 3.881993 3.400813 1.105698 4.952077 3.932577 2.182710 3.501077 5.331789 6.314800 6.473412 5.821956 7.758185 7.220596 3.792827 8.056279 4.567511 4.494738 2.239722 3.343792 3.313760 4.217640 3.747877 1.796417 0.000000 8.250422 3.868479 3.442750 6.011831 4.058054 2.172672 2.695650 3.523506 4.473305 5.144660 1.110112 5.971472 6.501771 6.823361 4.283194 2.143913 4.245810 5.611687 5.537230 6.652385 5.234179 6.591411 5.922781 2.546932 3.083928 2.355684 4.294915 4.043583 4.544996 5.246271 5.232508 0.000000 7.633210 2.514461 2.720257 4.837884 4.244238 2.183058 2.851494 2.814622 5.148793 5.129226 1.105291 6.522219 6.501084 7.185608 3.591453 2.163036 3.542567 4.974819 4.882065 6.017575 3.848193 5.946163 4.302566 3.086160 2.683973 3.083891 3.751983 4.894104 5.449154 5.438479 4.849953 1.783762 0.000000 10.137831 6.851883 8.092359 6.932066 3.447868 5.219745 4.637828 5.715750 2.176779 3.931364 6.539627 1.107165 3.503313 2.196660 6.518629 7.367176 7.609028 6.581500 8.586503 7.674311 7.325248 8.596744 8.662718 4.644105 5.501689 4.754765 5.021065 2.519238 2.482441 4.172143 4.973774 6.488041 7.261298 0.000000 8.808341 5.632777 7.157885 5.352760 2.775197 4.458406 4.093413 4.499976 2.169489 3.359100 5.953964 1.107264 2.823760 2.182242 5.219522 6.726580 6.466209 5.079546 7.389197 6.195329 5.912967 7.253608 7.320819 4.014870 4.835197 4.623353 3.625769 2.479037 3.094140 4.059172 4.170120 6.204241 6.572298 1.787724 0.000000 9.632771 5.034058 7.653616 4.149562 2.759217 4.901914 4.085037 4.577234 3.342420 2.165421 6.347327 2.819724 1.106952 2.183375 5.656344 7.433362 7.031945 5.572995 8.085620 6.842535 4.798222 7.983002 5.929714 5.068640 4.213323 4.851671 3.557640 4.158003 4.043480 3.090216 2.472976 6.729659 6.538944 3.844124 2.657631 0.000000 11.308822 6.057495 8.822376 5.424411 3.444221 5.853819 4.646479 5.831160 3.928757 2.176336 7.140852 3.503137 1.106960 2.196138 7.104116 8.426234 8.406191 7.215395 9.573087 8.535573 5.853119 9.607896 6.711080 6.120157 4.609861 5.135624 4.953678 4.973419 4.169835 2.481856 2.522873 7.317591 7.233396 4.358123 3.844353 1.787790 0.000000 11.121419 7.157179 9.277644 6.554777 3.940176 6.301578 5.399951 6.388343 3.504244 3.505383 7.743170 2.193434 2.193862 1.106276 7.369412 8.786919 8.682145 7.241140 9.692142 8.408305 7.170288 9.551555 8.358575 6.105533 5.857858 5.778942 5.430394 4.346397 3.845398 3.843774 4.347777 7.857460 8.176674 2.560825 2.503102 2.508828 2.557281 0.000000 11.616026 6.949599 8.985342 6.875333 3.375089 5.808973 4.633584 6.277987 2.830641 2.828796 7.067819 2.181264 2.181732 1.110195 7.467229 8.265072 8.654004 7.673869 9.820468 8.955229 7.195956 9.932841 8.268504 5.688922 5.094368 4.713038 5.514573 3.840162 2.662893 2.660077 3.841258 6.962933 7.483256 2.497052 3.094371 3.095757 2.500393 1.781130 0.000000 6.897394 4.464778 2.039054 6.652391 5.974778 3.524531 4.708102 4.212759 6.414733 7.171038 2.178320 7.775311 8.424507 8.793192 4.153113 1.103002 3.314408 5.493203 4.210572 6.094304 5.807605 5.529488 6.348212 3.733193 4.971863 4.687611 5.256549 5.751595 6.704776 7.473178 7.114200 2.423047 2.536584 8.268841 7.743263 8.414717 9.302337 9.742699 9.100999 0.000000 6.106462 4.327936 2.119095 6.182545 5.131028 2.787264 4.181322 3.478768 5.307924 6.515710 2.190796 6.516024 7.557053 7.716538 3.238594 1.110081 2.669497 4.404684 3.577743 5.019810 5.636882 4.652125 6.566860 2.492826 4.779669 4.284343 4.356965 4.465037 5.753443 6.940933 6.659145 2.559737 3.093714 6.914344 6.378386 7.476611 8.546859 8.578779 8.119572 1.800997 0.000000 4.961771 3.585208 4.662160 2.889062 4.476549 3.962652 4.775029 2.671703 5.082928 5.356909 5.096618 5.234173 5.498771 6.014600 2.165393 5.208305 3.423537 1.095026 3.903771 2.165248 3.560148 3.406121 4.982025 3.930552 5.074773 5.780102 2.243074 4.806051 6.167958 6.409320 5.278163 6.015256 5.415930 6.006176 4.367249 4.688214 6.396956 6.382409 6.981477 6.274040 5.138323 0.000000 2.939484 5.182376 2.547207 6.291641 7.568326 5.325056 6.849292 4.768589 8.073361 8.798123 4.993609 8.918773 9.592161 10.029094 3.451504 3.756515 2.165435 3.901845 1.092685 3.454758 5.916209 2.187818 6.601430 5.308594 7.104245 7.403623 5.594358 7.326678 8.838662 9.542094 8.629474 5.862101 5.247317 9.468722 8.363819 9.102343 10.540342 10.685764 10.727562 4.119456 3.789093 4.996237 0.000000 2.936326 5.478022 5.335880 4.872405 6.883569 5.911034 7.030633 4.699269 7.307142 7.853964 6.694016 7.392722 7.940636 8.315320 3.471952 6.248581 3.932970 2.186371 3.447757 1.092853 5.442269 2.181761 6.598302 5.717264 7.361020 7.949143 4.630241 6.809725 8.384461 8.890279 7.771521 7.659810 7.044139 7.978665 6.435927 7.081303 8.834137 8.559639 9.306413 7.177359 6.039619 2.508159 4.360118 0.000000 7.331405 2.805237 4.885977 3.050788 6.244762 5.216866 5.623372 4.174098 7.620539 6.475182 5.282378 8.403207 7.337565 8.595372 4.467720 5.722012 4.774376 5.011818 5.521884 5.747522 2.147715 5.947208 1.105286 6.156392 4.904959 6.492789 4.574557 7.692342 8.284425 7.195483 5.594753 6.229064 4.511736 9.430292 8.049476 6.860354 7.752953 9.275924 9.224672 6.226745 6.572899 5.189965 6.061445 6.421077 0.000000 8.568864 2.533569 5.209558 3.274018 5.346644 4.670835 4.635768 4.030911 6.792063 5.354143 4.730658 7.690158 6.405741 7.717669 4.875719 5.599695 5.344028 5.655582 6.409742 6.686361 2.168794 6.987742 1.101897 5.738875 3.700809 5.382999 4.367486 7.032054 7.273124 5.886747 4.399644 5.470672 3.845583 8.728268 7.558317 6.165378 6.715189 8.500904 8.180155 6.067684 6.495487 5.690982 6.979387 7.429015 1.780261 0.000000 8.510437 3.316532 6.208305 2.645271 5.913824 5.644408 5.611898 4.613535 7.366756 5.748253 6.054330 7.947937 6.416303 7.830031 5.263313 6.817728 5.957013 5.604995 6.818397 6.524850 2.151894 7.052796 1.100018 6.593452 4.775865 6.536049 4.622080 7.683794 8.005214 6.471080 4.740107 6.898472 5.334884 9.036842 7.639318 5.931264 6.621608 8.420628 8.447908 7.437219 7.587265 5.424607 7.516544 7.040004 1.792740 1.810009 0.000000 0.3446901 0.1259850 0.1226736 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= 275 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15771 LenP2D= 48941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.16D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1438.92040549433 -1438.96038391892 -0.039978424589 -1439.23587358083 -0.275489661909 -1438.01432891394 1.221544666891 -1439.26049939847 -1.246170484528 -1439.39359848494 -0.133099086475 -1439.39545096272 -0.001852477781 -1439.39596615527 -0.000515192550 -1439.39608687648 -0.000120721207 -1439.39610078733 -0.000013910850 -1439.39607246448 0.000028322845 -1439.39607768437 -0.000005219884 -1439.39607563858 0.000002045784 -1439.39607813066 -0.000002492074 -1439.39607822989 -0.000000099230 -1439.39607823113 -0.000000001246 -1439.39607823135 -0.000000000212 -1439.39607823140 -0.000000000054 -1439.39607823 18 1.434888121180e+03 -7.759231101865e+03 2.693853804430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. -1.68825848e+00 -2.24020800e-01 -1.08410458e+00 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041434567 0.020713043 0.002121213 -0.006955555 -0.025598981 -0.012120191 0.014661872 -0.018311078 -0.004282589 0.004340807 0.036583948 0.019163680 0.001722060 -0.000878367 0.003199696 0.001190646 -0.020547475 -0.004184955 0.008537859 0.002526613 0.007173404 0.002262092 0.037850743 -0.014910893 -0.002472575 0.013546916 0.014218954 -0.001812761 0.001779335 0.014143891 -0.000615126 0.002742813 0.003692910 -0.004163692 0.002468466 0.000515844 -0.003226254 -0.001574268 0.001846982 -0.002447413 0.002924637 0.001868936 -0.008107267 0.006065653 -0.000514620 -0.015423361 -0.016281485 -0.026199236 0.010800521 0.012335976 0.021908357 0.000391069 0.002564270 -0.003476234 0.009627609 -0.001834095 -0.005381803 -0.005972260 0.013093753 0.009514750 -0.000601049 -0.039538485 0.006915920 -0.027770919 -0.015792754 -0.001253441 0.002836642 -0.002758607 0.006991567 0.000352651 0.007531088 0.003488881 0.000094661 -0.004606237 0.003794993 -0.003973882 -0.000266582 -0.014487336 -0.007178827 0.003998795 0.000699164 0.008482193 -0.004829620 -0.002796442 -0.006066208 0.000822176 -0.013896564 -0.007701615 0.000045066 -0.013101012 0.003559837 -0.006767799 0.000096078 -0.004889987 0.000376796 -0.006289067 0.002041553 -0.005269294 0.001738201 0.001721477 0.006566347 -0.003788652 0.004138111 -0.001372524 0.004842571 0.003976205 -0.001446389 0.004910096 -0.006766283 -0.003827284 0.000464304 -0.004103431 0.004571602 0.004198930 -0.004502333 0.001066138 -0.006812534 0.003448662 -0.004925333 -0.004032039 0.000516710 0.008006306 0.001475288 -0.003991740 -0.001061769 0.003372803 0.002293556 -0.003106084 -0.003090610 0.002568101 0.004142123 0.002646093 0.000804985 -0.006157897 -0.005280736 -0.004491418 -0.006062901 -0.003302391 0.001429512 0.000492706 0.004197840 0.041434567 0.010384167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1439.42817518496 -1439.42814466425 0.000030520715 -1439.42816411341 -0.000019449158 -1439.42816758116 -0.000003467753 -1439.42816412400 0.000003457155 -1439.42816940164 -0.000005277638 -1439.42816951969 -0.000000118049 -1439.42816952003 -0.000000000339 -1439.42816952027 -0.000000000240 -1439.42816952020 0.000000000065 -1439.42816952 10 1.433278189710e+03 -7.652934769181e+03 2.641768496539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V -100.699321 -18.799835 -18.783605 -18.757397 -13.990123 -10.027847 -9.972091 -9.967747 -9.959075 -9.957101 -9.922956 -9.921921 -9.919356 -9.917376 -9.916062 -9.915319 -9.914894 -9.914822 -9.906615 -9.903982 -9.892072 -9.891582 -9.889211 -9.178338 -7.004062 -6.990437 -6.990019 -1.000328 -0.960841 -0.925117 -0.843703 -0.807260 -0.764823 -0.751638 -0.717115 -0.702575 -0.687805 -0.679676 -0.677539 -0.652527 -0.617049 -0.597663 -0.563354 -0.559791 -0.549642 -0.534197 -0.525394 -0.499934 -0.490210 -0.464775 -0.455401 -0.445078 -0.438323 -0.429373 -0.421122 -0.415829 -0.409609 -0.405819 -0.400452 -0.398094 -0.391187 -0.385715 -0.378060 -0.375189 -0.367624 -0.363083 -0.357611 -0.354276 -0.346994 -0.343947 -0.337143 -0.333962 -0.326561 -0.323406 -0.310385 -0.302328 -0.300598 -0.298361 -0.285890 -0.281704 -0.275387 -0.272035 -0.270182 -0.265367 -0.255233 -0.246777 -0.227567 -0.219576 -0.205981 -0.167525 -0.053043 -0.043922 -0.041691 -0.012752 0.047676 0.052491 0.075439 0.084571 0.088539 0.090743 0.096163 0.101512 0.104968 0.106793 0.112235 0.112771 0.120710 0.122319 0.129014 0.136252 0.140638 0.144536 0.147952 0.154430 0.155805 0.157344 0.161318 0.163398 0.167224 0.172345 0.176347 0.178452 0.180316 0.188288 0.193232 0.196504 0.199211 0.199934 0.205628 0.209450 0.212656 0.214978 0.233039 0.234457 0.242326 0.245577 0.248141 0.254843 0.255748 0.260067 0.263942 0.272295 0.275706 0.287723 0.293624 0.297053 0.301950 0.305123 0.307830 0.313132 0.315730 0.325363 0.335573 0.339629 0.347709 0.350735 0.354289 0.360751 0.366209 0.371806 0.374391 0.380309 0.389921 0.391148 0.404252 0.408275 0.419989 0.421741 0.428658 0.432026 0.433561 0.445060 0.447153 0.454310 0.464748 0.467359 0.476498 0.482636 0.492830 0.502702 0.503493 0.515667 0.519372 0.535003 0.547436 0.557134 0.567894 0.576291 0.596995 0.605649 0.608629 0.621331 0.633234 0.643452 0.659802 0.693716 0.694404 0.708295 0.735073 0.745323 0.765455 0.776206 0.784451 0.811941 0.836529 0.839688 0.846368 0.853057 0.869971 0.877806 0.885915 0.894948 0.903579 0.924766 0.930909 0.938056 0.950182 0.960243 0.961316 0.975969 0.982741 1.005479 1.011015 1.014459 1.024268 1.044635 1.054945 1.068446 1.078881 1.086298 1.091368 1.102554 1.110400 1.119200 1.126961 1.132044 1.140594 1.154040 1.161567 1.172410 1.180467 1.194707 1.219066 1.228949 1.234336 1.260075 1.274134 1.300832 1.326264 1.376171 1.397870 1.428939 1.442638 1.463046 1.484416 1.593529 1.679403 1.772586 1.779326 5.878878 5.911481 5.914697 8.810258 22.309457 22.379690 22.473986 22.503969 22.528182 22.570583 22.579422 22.587242 22.600580 22.610934 22.650439 22.659770 22.670979 22.673786 22.686335 22.697977 22.719887 22.782954 31.556008 41.531013 41.536628 41.565538 217.711670 137.016897 29.115594 29.116430 29.117034 22.048939 15.958193 15.955448 15.956465 15.957408 15.958933 15.957357 15.953562 15.958221 15.958445 15.954256 15.956720 15.953022 15.954593 15.954898 15.956198 15.957871 15.958419 15.957631 21.398086 20.479113 20.497444 20.497583 2.478542 2.505236 2.799193 1.692380 1.907753 2.071111 1.643358 1.440588 1.735314 1.660663 1.445303 1.693575 1.641961 1.759100 1.584834 1.430878 1.480882 1.538635 1.634647 1.571154 1.529209 1.205223 1.374994 1.314046 1.158622 1.439615 1.471190 1.601752 1.305410 1.335919 1.353283 1.344196 1.255117 1.200419 1.369635 1.253621 1.312235 1.228842 1.261314 1.380901 1.328875 1.615231 1.362538 1.410166 1.461770 1.575363 1.382383 1.562506 1.148936 1.763812 1.287953 1.755691 1.163697 1.731104 1.401728 1.563570 2.329779 2.293706 1.959658 2.169318 1.963642 1.816851 1.675411 1.734707 1.540645 2.197049 2.676630 1.905332 2.030572 1.287819 1.135389 1.519099 1.325899 1.272567 1.194754 1.220429 1.369725 1.429726 1.330382 1.341633 1.306519 1.171407 1.380490 1.146627 1.326816 1.366726 1.394463 1.313688 1.463017 1.552548 1.187441 1.291829 1.255519 1.544686 1.308634 1.585891 1.476618 1.398907 1.552721 1.569767 1.570109 1.281268 1.530381 1.153219 1.231314 1.384952 1.668672 1.528235 1.343241 1.729014 1.297834 1.554072 1.617759 1.337044 1.315356 1.463613 1.461417 1.392269 1.356380 1.668432 1.786469 1.594543 1.787185 1.634214 1.626895 1.752751 1.729255 1.607375 1.531779 1.764366 1.976854 1.842988 1.917119 2.211427 2.382064 1.936585 2.054864 2.067221 2.117368 1.953919 1.716827 2.228227 2.364663 2.041873 1.773416 2.110259 2.430878 1.910198 2.426277 2.453899 2.165651 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561.918876 1.433278189710D+03 PT14888.800S Sat May 6 18:59:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.005995 -0.233086 -0.236993 -0.212358 -0.053262 -0.163280 -0.456493 -0.227312 -0.376998 -0.369851 -0.426773 -0.425741 -0.409068 -0.409547 0.348125 -0.373921 0.232509 -0.390472 -0.343085 -0.230178 0.298062 -0.163822 -0.779037 0.243219 0.242748 0.199921 0.307828 0.218881 0.189022 0.175074 0.219006 0.199425 0.239228 0.197473 0.210522 0.212163 0.197329 0.219723 0.194773 0.229093 0.201297 0.250091 0.273975 0.251098 0.252443 0.241008 0.243236 0.00000 -10.02785 -9.97209 -9.96775 -9.95908 -9.95710 -9.92296 -9.92192 -9.91936 -9.91738 -9.91606 -9.91532 -9.91489 -9.91482 -9.90661 -9.90398 -9.89207 -9.89158 -9.88921 -9.17834 -7.00406 -6.99044 -6.99002 -1.00033 -0.96084 -0.92512 -0.84370 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0.06469 -0.20874 -0.18748 -0.16162 0.17134 -0.36745 -0.27827 -0.34847 0.15044 0.49258 -0.91218 -0.74833 -1.51091 -0.51857 0.27322 0.06809 0.35950 -0.28213 0.10589 0.27565 0.27975 0.07617 -0.10020 -0.05162 -0.15845 0.16901 -0.25303 -0.03703 0.11006 -0.09741 0.01711 -0.17327 -0.11601 -0.04317 -0.18496 0.02033 0.03475 0.02642 -0.20198 0.01042 0.01687 -0.00097 -0.00140 0.00059 -0.00909 -0.03477 -0.06765 -0.00183 0.00620 0.00981 0.01646 0.00443 -0.00315 0.00782 -0.12441 0.00320 -0.00321 0.00230 0.00557 0.00348 -0.01062 -0.00135 -0.00011 0.00143 0.00234 -0.03297 -0.00113 -0.00185 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22402 0.97457 1.01042 1.08750 0.92831 1.78566 1.79941 1.80248 0.22867 0.22787 0.22759 0.70546 0.87760 0.91709 0.64053 0.91206 0.96768 1.13244 0.85924 0.95018 0.91581 1.24952 1.10005 1.05539 0.47302 0.32041 0.22540 1.13232 0.85940 0.94215 0.90246 1.20459 1.16534 1.06302 0.37610 0.37340 0.24737 1.13253 0.85916 0.97510 0.86206 1.01383 1.16438 1.19847 0.37805 0.30195 0.36457 1.15937 0.83090 0.82601 0.76269 1.03214 0.94379 1.04107 0.19648 0.09522 0.19759 1.17432 0.81398 0.72312 0.59377 0.86393 0.89931 0.86052 0.03231 0.13044 0.00650 1.17434 0.81410 0.72805 0.66900 0.85778 0.86736 0.90418 0.08272 0.12809 0.20021 1.17444 0.81380 0.73498 0.71066 0.92498 0.71168 0.91353 0.06235 0.05339 0.10955 1.17434 0.81419 0.73138 0.62929 0.91911 0.83794 0.86897 0.17751 0.06886 0.13625 1.17435 0.81420 0.73269 0.62495 0.85076 0.89416 0.87790 0.12281 0.14420 0.12725 1.17425 0.81417 0.72301 0.63816 0.86793 0.90805 0.90138 0.06653 0.17537 0.14996 1.17429 0.81423 0.72394 0.62515 0.88935 0.88121 0.88879 0.12461 0.14083 0.13475 1.17429 0.81423 0.72388 0.62370 0.91294 0.86405 0.88341 0.16166 0.08467 0.15035 1.17430 0.81428 0.72401 0.61423 0.87976 0.88367 0.89004 0.14112 0.13441 0.14305 1.17432 0.81387 0.74822 0.40546 0.88760 0.86329 0.85944 -0.18104 0.04228 0.00129 1.17445 0.81409 0.74546 0.63220 0.81472 0.96492 0.79336 0.08843 0.18613 0.12389 1.17445 0.81377 0.76991 0.35336 0.94870 0.77403 0.80389 -0.05767 0.09595 0.12598 1.17441 0.81397 0.75600 0.56794 0.92663 0.82861 0.85030 0.16104 0.15813 0.16804 1.17433 0.81401 0.74834 0.55780 0.92662 0.84284 0.86789 0.16382 0.12217 0.12087 1.17435 0.81409 0.74941 0.53105 0.89235 0.86566 0.86927 -0.02281 0.20335 0.17615 1.17469 0.81403 0.81390 0.22150 0.71685 0.91493 0.79078 0.15312 0.02395 0.06739 1.17452 0.81395 0.75120 0.65889 0.77984 0.85511 0.89281 -0.03815 0.11117 0.09424 1.17417 0.81433 0.72741 0.71399 0.93678 0.86157 0.94637 0.22043 0.15042 0.21192 0.51421 0.27248 0.51352 0.26229 0.51253 0.29968 0.50582 0.18868 0.51916 0.27459 0.51036 0.31615 0.51109 0.31810 0.51762 0.26781 0.51024 0.29423 0.50822 0.24598 0.51377 0.29341 0.51211 0.28296 0.51153 0.27529 0.51377 0.29410 0.51544 0.26796 0.51303 0.29852 0.51574 0.26018 0.51406 0.29248 0.51286 0.22622 0.50735 0.21347 0.51143 0.23198 0.50176 0.24357 0.50507 0.25294 0.50538 0.25114 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.060760 -0.281455 -0.266158 -0.250098 -0.085257 -0.098184 -0.425821 -0.209350 -0.357835 -0.363282 -0.418808 -0.397157 -0.393181 -0.398876 0.385269 -0.337644 0.197619 -0.405077 -0.338694 -0.252885 0.308864 -0.093576 -0.757373 0.213306 0.224192 0.187795 0.305501 0.206250 0.173486 0.170814 0.214572 0.195527 0.245805 0.192815 0.204932 0.213178 0.192138 0.216599 0.188450 0.224075 0.193456 0.260919 0.279186 0.256593 0.254663 0.241989 0.243479 0.00000 -1.62367532e+00 -4.96171316e-01 -1.07812095e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1270 -1.2611 -2.7403 5.1119 -153.3790 -137.8221 -140.9556 -3.5257 0.5569 -1.6148 -9.3268 6.2301 3.0966 -3.5257 0.5569 -1.6148 -171.3181 -75.7571 -49.5908 -40.9893 -36.7687 -9.5308 -16.0324 -24.7533 24.3651 -1.3411 -8914.9668 -2190.8936 -1936.7124 -363.7628 -145.4495 -231.7972 -66.9028 -70.6539 2.4500 -1877.6193 -1749.3642 -620.5085 -27.3685 6.5496 -68.0457 0 -1439.4281695 8.628E-9 3.68E-6 -6.9342227,4.6319401,2.3022826,-2.6212689,0.4140281,-1.2005301 C01 [X(C18H24Cl1N1O3)] -1.6236753 -0.4961713 -1.078121 @ 0.000004499 0.000003957 -0.000005019 0.000004564 0.000010934 -0.000001047 -0.000006945 -0.000009066 0.000001084 0.000002088 0.000004275 0.000003462 -0.000002921 -0.000003761 -0.000005978 0.000009880 -0.000002391 0.000003123 -0.000004778 0.000001235 0.000006178 -0.000008805 -0.000011915 0.000000745 0.000001102 -0.000004393 0.000003261 0.000001589 -0.000002280 -0.000001751 -0.000001631 -0.000000878 0.000002730 -0.000000169 0.000005126 -0.000001877 0.000000222 0.000006612 0.000002412 -0.000002010 -0.000002149 -0.000001336 0.000007308 -0.000001178 -0.000002559 0.000004316 -0.000003171 0.000001101 0.000002266 0.000006157 0.000000092 -0.000002349 0.000000929 -0.000001415 -0.000000827 0.000000805 -0.000003088 0.000003885 0.000002997 -0.000005744 -0.000005584 0.000004291 0.000001427 -0.000007323 -0.000001465 -0.000004303 -0.000003465 0.000000059 0.000002577 -0.000001450 -0.000002187 -0.000000111 -0.000000297 -0.000001056 0.000002489 0.000000806 -0.000003491 0.000001960 0.000000717 0.000002129 -0.000000089 -0.000000751 -0.000003987 -0.000005147 -0.000002130 -0.000002250 -0.000001052 0.000000933 0.000000323 0.000002743 0.000000102 0.000001576 0.000003530 -0.000001533 -0.000004899 0.000001820 0.000000070 -0.000004057 0.000004314 -0.000001105 -0.000002380 -0.000003512 0.000000573 -0.000001397 -0.000003910 0.000001638 0.000002224 -0.000001082 -0.000000146 0.000002761 0.000001013 0.000000704 0.000001317 -0.000002019 0.000000762 -0.000000276 -0.000001441 -0.000002151 -0.000005350 0.000000877 -0.000001757 -0.000004381 -0.000001391 0.000000246 0.000002759 -0.000003024 -0.000000064 -0.000001427 -0.000001974 0.000000023 0.000003022 -0.000004732 0.000002769 0.000003289 0.000007423 0.000002548 0.000004638 0.000004371 0.000004579 0.000008371 0.000004869 313.6504999999998 AuxInfo=1/0/N:23,14,12,13,20,18,11,9,10,16,19,7,21,6,22,15,17,8,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,11.3,13.3,15.3,16.3,17.3,21.1/rA:47ClOOO1NCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s5;s6;s9;s10;s12s13;s8;s3s11;s3s15;s15;s17;s18;s2s4;s1s19s20;s21;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000037745 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H24ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.6504999999998 0 1 AuxInfo=1/0/N:23,14,12,13,20,18,11,9,10,16,19,7,21,6,22,15,17,8,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,11.3,13.3,15.3,16.3,17.3,21.1/rA:47ClOOO1NCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s5;s6;s9;s10;s12s13;s8;s3s11;s3s15;s15;s17;s18;s2s4;s1s19s20;s21;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30716.inp" -scrdir="/scratch/" chk=000037745-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 000037745 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000287 0.000068 0.080941 0.025030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.279889e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2138.4599243878 286 660 286 90 90 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:23,14,12,13,20,18,11,9,10,16,19,7,21,6,22,15,17,8,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,11.3,13.3,15.3,16.3,17.3,21.1/rA:47ClOOO1NCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s5;s6;s9;s10;s12s13;s8;s3s11;s3s15;s15;s17;s18;s2s4;s1s19s20;s21;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.759325 0.000000 5.153370 3.345239 0.000000 6.898591 2.339272 5.197041 0.000000 8.826288 3.692014 5.678847 4.257467 0.000000 7.121957 2.443019 3.216533 4.144306 2.523938 0.000000 8.548032 2.984386 4.663131 4.349081 1.479788 1.554020 0.000000 6.170639 1.518346 3.091150 2.792139 2.996451 1.541567 2.525833 0.000000 9.228544 4.953396 6.329138 5.517255 1.484800 3.229705 2.471965 3.957149 0.000000 9.976348 4.338765 6.863055 4.476878 1.486085 3.798269 2.483286 4.059832 2.457047 0.000000 7.316075 2.903867 2.532420 5.086234 3.870966 1.542874 2.548696 2.585243 4.511308 5.001555 0.000000 9.636156 5.896454 7.458784 5.886048 2.498844 4.498689 3.830391 4.856870 1.542569 2.937012 5.906134 0.000000 10.367680 5.365537 7.924081 4.880502 2.493017 4.929424 3.832971 4.935106 2.930380 1.541888 6.295200 2.534813 0.000000 10.727892 6.353886 8.448482 6.048799 2.944071 5.372001 4.368978 5.612714 2.540123 2.541399 6.761857 1.545869 1.545979 0.000000 4.658444 2.469473 2.510443 3.342632 4.332182 2.626278 3.934253 1.518152 5.035536 5.473188 3.263538 5.778101 6.166389 6.711845 0.000000 6.308140 3.664404 1.482695 5.742536 5.083966 2.580588 3.932705 3.188482 5.543577 6.341064 1.532658 6.833806 7.509644 7.875436 3.126468 0.000000 4.109280 3.188566 1.408520 4.481416 5.435155 3.259173 4.746905 2.608243 6.060780 6.636047 3.240734 6.955348 7.469523 7.973148 1.426893 2.481445 0.000000 4.100807 3.432793 3.762405 3.329635 4.888794 3.767058 4.880248 2.514207 5.482874 5.926442 4.635349 5.864749 6.284663 6.775944 1.419494 4.470278 2.433820 0.000000 2.787718 4.434215 2.375174 5.346475 6.708155 4.630335 6.126109 3.892684 7.239772 7.915299 4.587090 7.996653 8.623612 9.073957 2.472264 3.577513 1.415826 2.809324 0.000000 2.797303 4.625485 4.243670 4.430343 6.268364 5.006098 6.231313 3.837325 6.754089 7.324569 5.670969 7.053783 7.609169 8.027742 2.482414 5.176106 2.840133 1.410569 2.458005 0.000000 7.026280 1.399724 4.488065 1.251876 4.257834 3.670653 3.929827 2.482557 5.616938 4.549900 4.299003 6.287084 5.314098 6.504328 3.199656 5.012500 4.080427 3.672407 5.097415 4.787675 0.000000 1.825765 5.001532 3.672604 5.303814 7.037708 5.327401 6.732436 4.345620 7.517670 8.188821 5.619831 8.019460 8.662207 9.077095 2.832713 4.785021 2.431898 2.413333 1.403237 1.407640 5.372688 0.000000 7.865008 2.391413 5.154698 2.468034 5.430755 4.779649 4.917915 3.805313 6.861997 5.500785 5.047289 7.606345 6.355663 7.672163 4.441959 5.757675 5.015154 4.994505 5.948380 5.945414 1.514420 6.340293 0.000000 6.931017 3.390079 3.510503 4.796808 2.719106 1.110699 2.175519 2.131936 2.901831 4.173444 2.167177 4.097015 5.099771 5.233433 2.780027 2.749982 3.384472 3.726042 4.606090 4.863834 4.531163 5.202426 5.759994 0.000000 8.862419 2.582279 4.838339 3.982262 2.110377 2.170074 1.106335 2.729987 3.383664 2.525065 2.827642 4.600586 3.986345 4.847112 4.218777 4.290414 5.004195 5.193617 6.401846 6.555036 3.378837 7.040729 4.118210 3.077719 0.000000 9.294627 3.922612 5.105532 5.453339 2.161707 2.186913 1.119138 3.490647 2.631693 3.005826 2.688014 4.135902 4.388504 4.693264 4.786386 4.092713 5.407646 5.813903 6.785517 7.114987 4.956625 7.506358 5.813814 2.568992 1.787597 0.000000 6.576603 2.121539 4.156530 2.402528 2.476761 2.145543 2.593448 1.105218 3.462806 3.418579 3.498663 4.085645 4.037429 4.740896 2.151704 4.211325 3.486947 2.557347 4.622490 3.967913 2.557368 4.787966 4.030796 2.505942 2.847417 3.663172 0.000000 8.517819 4.922596 5.706076 5.706219 2.119018 2.866958 2.644611 3.710144 1.105770 3.406692 4.074033 2.182067 3.929672 3.499643 4.547009 4.869862 5.433694 5.036707 6.542681 6.208335 5.756219 6.856858 7.062737 2.198542 3.711105 2.753584 3.406545 0.000000 10.187727 5.636675 6.927964 6.398249 2.153829 3.804038 2.807218 4.783768 1.123193 2.751077 4.836310 2.184995 3.358398 2.830113 5.935500 5.963656 6.846613 6.512707 8.076280 7.787027 6.371835 8.468438 7.490946 3.539437 3.652128 2.523975 4.416114 1.792722 0.000000 10.905602 5.084239 7.448904 5.483706 2.162942 4.327745 2.827732 4.879342 2.760971 1.122588 5.326478 3.366507 2.183460 2.830388 6.334011 6.753357 7.390684 6.911874 8.720860 8.313606 5.410875 9.101905 6.207226 4.693363 2.841927 2.940400 4.384843 3.760620 2.578231 0.000000 9.846588 3.783468 6.671305 3.818443 2.111669 3.873197 2.654465 3.881992 3.400812 1.105698 4.952077 3.932577 2.182710 3.501076 5.331788 6.314800 6.473412 5.821955 7.758185 7.220596 3.792826 8.056279 4.567512 4.494737 2.239722 3.343792 3.313760 4.217639 3.747876 1.796417 0.000000 8.250421 3.868479 3.442750 6.011831 4.058054 2.172672 2.695650 3.523506 4.473305 5.144660 1.110111 5.971472 6.501771 6.823361 4.283194 2.143912 4.245810 5.611686 5.537230 6.652384 5.234179 6.591411 5.922781 2.546932 3.083929 2.355684 4.294915 4.043583 4.544997 5.246270 5.232507 0.000000 7.633210 2.514462 2.720257 4.837884 4.244237 2.183058 2.851493 2.814622 5.148792 5.129225 1.105291 6.522219 6.501084 7.185608 3.591453 2.163036 3.542567 4.974819 4.882065 6.017575 3.848193 5.946163 4.302566 3.086159 2.683973 3.083890 3.751983 4.894103 5.449154 5.438478 4.849953 1.783761 0.000000 10.137830 6.851883 8.092359 6.932066 3.447868 5.219746 4.637828 5.715750 2.176780 3.931364 6.539627 1.107165 3.503312 2.196660 6.518629 7.367176 7.609027 6.581500 8.586504 7.674311 7.325248 8.596744 8.662718 4.644105 5.501689 4.754765 5.021065 2.519239 2.482441 4.172142 4.973773 6.488042 7.261298 0.000000 8.808340 5.632777 7.157885 5.352759 2.775198 4.458406 4.093414 4.499977 2.169490 3.359100 5.953964 1.107265 2.823760 2.182242 5.219522 6.726580 6.466208 5.079546 7.389197 6.195329 5.912967 7.253608 7.320820 4.014870 4.835197 4.623354 3.625768 2.479038 3.094140 4.059172 4.170120 6.204242 6.572298 1.787725 0.000000 9.632770 5.034058 7.653616 4.149561 2.759216 4.901914 4.085036 4.577234 3.342420 2.165420 6.347327 2.819724 1.106952 2.183375 5.656344 7.433362 7.031944 5.572994 8.085620 6.842534 4.798222 7.983002 5.929713 5.068639 4.213323 4.851671 3.557639 4.158003 4.043480 3.090216 2.472975 6.729658 6.538944 3.844125 2.657631 0.000000 11.308821 6.057495 8.822376 5.424410 3.444221 5.853819 4.646479 5.831160 3.928757 2.176336 7.140852 3.503137 1.106960 2.196138 7.104116 8.426234 8.406191 7.215395 9.573087 8.535573 5.853118 9.607896 6.711080 6.120157 4.609861 5.135625 4.953678 4.973419 4.169835 2.481857 2.522873 7.317592 7.233396 4.358123 3.844353 1.787789 0.000000 11.121419 7.157180 9.277644 6.554778 3.940176 6.301579 5.399951 6.388344 3.504245 3.505383 7.743170 2.193435 2.193862 1.106276 7.369412 8.786920 8.682145 7.241140 9.692143 8.408305 7.170289 9.551556 8.358576 6.105534 5.857858 5.778943 5.430394 4.346398 3.845398 3.843774 4.347777 7.857460 8.176674 2.560826 2.503102 2.508829 2.557281 0.000000 11.616026 6.949599 8.985342 6.875332 3.375089 5.808973 4.633584 6.277987 2.830642 2.828797 7.067819 2.181264 2.181732 1.110195 7.467228 8.265072 8.654003 7.673868 9.820468 8.955229 7.195956 9.932841 8.268504 5.688922 5.094368 4.713039 5.514572 3.840162 2.662893 2.660077 3.841257 6.962934 7.483256 2.497052 3.094371 3.095757 2.500393 1.781130 0.000000 6.897393 4.464777 2.039053 6.652390 5.974778 3.524531 4.708101 4.212759 6.414732 7.171037 2.178319 7.775310 8.424507 8.793191 4.153113 1.103001 3.314407 5.493202 4.210572 6.094304 5.807604 5.529487 6.348212 3.733192 4.971862 4.687609 5.256548 5.751594 6.704775 7.473177 7.114199 2.423046 2.536583 8.268841 7.743262 8.414715 9.302337 9.742699 9.100998 0.000000 6.106462 4.327936 2.119095 6.182545 5.131028 2.787263 4.181322 3.478768 5.307923 6.515709 2.190796 6.516023 7.557053 7.716538 3.238594 1.110081 2.669497 4.404684 3.577744 5.019810 5.636882 4.652125 6.566860 2.492826 4.779669 4.284343 4.356964 4.465036 5.753442 6.940932 6.659144 2.559737 3.093713 6.914344 6.378386 7.476610 8.546858 8.578779 8.119572 1.800997 0.000000 4.961771 3.585208 4.662160 2.889062 4.476549 3.962652 4.775029 2.671703 5.082927 5.356908 5.096618 5.234173 5.498771 6.014600 2.165394 5.208306 3.423537 1.095026 3.903771 2.165249 3.560148 3.406121 4.982025 3.930552 5.074773 5.780102 2.243074 4.806051 6.167958 6.409320 5.278162 6.015256 5.415930 6.006176 4.367249 4.688214 6.396955 6.382409 6.981476 6.274040 5.138323 0.000000 2.939485 5.182376 2.547207 6.291642 7.568326 5.325056 6.849292 4.768589 8.073361 8.798122 4.993609 8.918773 9.592161 10.029094 3.451504 3.756515 2.165435 3.901845 1.092684 3.454758 5.916209 2.187818 6.601429 5.308594 7.104245 7.403622 5.594358 7.326678 8.838662 9.542093 8.629473 5.862100 5.247317 9.468722 8.363819 9.102342 10.540342 10.685764 10.727562 4.119455 3.789093 4.996237 0.000000 2.936326 5.478023 5.335881 4.872405 6.883570 5.911035 7.030634 4.699269 7.307142 7.853964 6.694017 7.392722 7.940637 8.315320 3.471953 6.248581 3.932971 2.186372 3.447757 1.092853 5.442269 2.181762 6.598303 5.717265 7.361021 7.949144 4.630241 6.809725 8.384461 8.890279 7.771521 7.659811 7.044140 7.978665 6.435927 7.081303 8.834137 8.559639 9.306413 7.177359 6.039619 2.508159 4.360118 0.000000 7.331405 2.805237 4.885977 3.050789 6.244762 5.216866 5.623372 4.174098 7.620538 6.475182 5.282378 8.403207 7.337565 8.595372 4.467720 5.722012 4.774377 5.011818 5.521884 5.747522 2.147715 5.947208 1.105285 6.156392 4.904959 6.492789 4.574557 7.692341 8.284425 7.195483 5.594753 6.229063 4.511737 9.430292 8.049476 6.860353 7.752953 9.275925 9.224672 6.226744 6.572899 5.189965 6.061445 6.421078 0.000000 8.568863 2.533569 5.209558 3.274018 5.346644 4.670835 4.635768 4.030911 6.792062 5.354143 4.730659 7.690158 6.405741 7.717669 4.875718 5.599696 5.344028 5.655582 6.409743 6.686360 2.168794 6.987741 1.101896 5.738875 3.700810 5.382999 4.367486 7.032054 7.273124 5.886748 4.399644 5.470673 3.845584 8.728268 7.558317 6.165377 6.715189 8.500905 8.180155 6.067684 6.495487 5.690982 6.979386 7.429015 1.780260 0.000000 8.510437 3.316531 6.208305 2.645271 5.913823 5.644408 5.611898 4.613534 7.366755 5.748252 6.054331 7.947936 6.416302 7.830031 5.263312 6.817729 5.957013 5.604994 6.818397 6.524850 2.151893 7.052796 1.100018 6.593452 4.775864 6.536049 4.622080 7.683794 8.005214 6.471079 4.740107 6.898472 5.334884 9.036842 7.639318 5.931263 6.621608 8.420628 8.447908 7.437219 7.587264 5.424607 7.516544 7.040004 1.792740 1.810009 0.000000 C18H24ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:23,14,12,13,20,18,11,9,10,16,19,7,21,6,22,15,17,8,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,11.3,13.3,15.3,16.3,17.3,21.1/rA:47ClOOO1NCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s5;s6;s9;s10;s12s13;s8;s3s11;s3s15;s15;s17;s18;s2s4;s1s19s20;s21;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3446901 0.1259850 0.1226736 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= 18145 NPrTT= 90654 LenC2= 15771 LenP2D= 48941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.16D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 276 276 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1438.98659331691 -1438.99003065846 -0.003437341553 -1439.24516936160 -0.255138703133 -1438.24636675303 0.998802608568 -1439.32656905118 -1.080202298151 -1439.42468919186 -0.098120140679 -1439.42781532876 -0.003126136900 -1439.42812386151 -0.000308532754 -1439.42817149216 -0.000047630649 -1439.42801954257 0.000151949595 -1439.42802376514 -0.000004222569 -1439.42802089512 0.000002870013 -1439.42802629984 -0.000005404712 -1439.42802664250 -0.000000342663 -1439.42802664683 -0.000000004336 -1439.42802664717 -0.000000000338 -1439.42802664721 -0.000000000036 -1439.42802664726 -0.000000000055 -1439.42802665 18 1.433279037578e+03 -7.652936141700e+03 2.641769153087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 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= 780000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 3.34D+02 7.38D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.13D+02 2.86D+00. 141 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 5.55D-01 9.87D-02. 141 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 4.85D-04 2.81D-03. 84 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 6.79D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 5.55D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.37D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.97D-15 Solved reduced A of dimension 657 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.806 17.819 197.981 3.727 -20.537 192.904 404.412 33.301 355.964 9.229 -74.125 340.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8933.800S Sat May 6 19:36:46 2017 -100.69932 -18.79981 -18.78360 -18.75739 -13.99010 -10.02784 -9.97208 -9.96774 -9.95906 -9.95710 -9.92295 -9.92190 -9.91934 -9.91737 -9.91605 -9.91532 -9.91489 -9.91481 -9.90662 -9.90399 -9.89206 -9.89157 -9.88921 -9.17834 -7.00406 -6.99044 -6.99002 -1.00032 -0.96084 -0.92511 -0.84369 -0.80725 -0.76482 -0.75163 -0.71710 -0.70257 -0.68780 -0.67968 -0.67754 -0.65253 -0.61704 -0.59766 -0.56335 -0.55979 -0.54964 -0.53419 -0.52539 -0.49993 -0.49021 -0.46477 -0.45540 -0.44505 -0.43832 -0.42937 -0.42112 -0.41583 -0.40960 -0.40582 -0.40045 -0.39809 -0.39119 -0.38571 -0.37806 -0.37519 -0.36762 -0.36308 -0.35761 -0.35427 -0.34699 -0.34395 -0.33714 -0.33396 -0.32656 -0.32341 -0.31038 -0.30233 -0.30059 -0.29836 -0.28589 -0.28170 -0.27538 -0.27203 -0.27018 -0.26537 -0.25522 -0.24678 -0.22756 -0.21957 -0.20598 -0.16753 -0.05304 -0.04392 -0.04169 -0.01275 0.04769 0.05251 0.07546 0.08458 0.08854 0.09074 0.09616 0.10150 0.10497 0.10679 0.11225 0.11278 0.12071 0.12232 0.12901 0.13625 0.14063 0.14455 0.14796 0.15444 0.15580 0.15735 0.16133 0.16341 0.16723 0.17235 0.17635 0.17846 0.18032 0.18830 0.19324 0.19650 0.19922 0.19994 0.20564 0.20945 0.21267 0.21498 0.23306 0.23448 0.24235 0.24560 0.24815 0.25487 0.25575 0.26008 0.26393 0.27228 0.27573 0.28772 0.29363 0.29707 0.30195 0.30513 0.30785 0.31316 0.31575 0.32538 0.33560 0.33963 0.34773 0.35077 0.35431 0.36077 0.36622 0.37183 0.37440 0.38031 0.38992 0.39120 0.40428 0.40827 0.42002 0.42178 0.42867 0.43204 0.43357 0.44509 0.44718 0.45432 0.46477 0.46736 0.47650 0.48263 0.49285 0.50271 0.50349 0.51567 0.51939 0.53500 0.54743 0.55715 0.56789 0.57631 0.59707 0.60566 0.60864 0.62133 0.63325 0.64348 0.65982 0.69373 0.69439 0.70829 0.73509 0.74534 0.76544 0.77622 0.78447 0.81196 0.83653 0.83972 0.84641 0.85308 0.87002 0.87781 0.88592 0.89495 0.90359 0.92478 0.93091 0.93804 0.95020 0.96025 0.96133 0.97598 0.98275 1.00549 1.01102 1.01445 1.02430 1.04465 1.05496 1.06846 1.07890 1.08630 1.09138 1.10257 1.11041 1.11921 1.12696 1.13205 1.14060 1.15409 1.16159 1.17242 1.18048 1.19473 1.21908 1.22897 1.23437 1.26009 1.27413 1.30083 1.32627 1.37618 1.39787 1.42891 1.44262 1.46304 1.48441 1.59352 1.67944 1.77262 1.77936 5.87888 5.91150 5.91471 8.81028 22.30947 22.37970 22.47399 22.50398 22.52819 22.57059 22.57943 22.58725 22.60059 22.61093 22.65044 22.65977 22.67099 22.67380 22.68634 22.69798 22.71989 22.78296 31.55602 41.53104 41.53663 41.56555 217.71167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.060782 -0.281499 -0.266239 -0.250121 -0.084890 -0.098777 -0.425722 -0.208857 -0.358155 -0.363485 -0.418502 -0.396870 -0.393266 -0.398875 0.385036 -0.337717 0.197626 -0.404894 -0.338696 -0.252982 0.308907 -0.093546 -0.757455 0.213376 0.224202 0.187775 0.305479 0.206301 0.173495 0.170838 0.214559 0.195500 0.245747 0.192763 0.204858 0.213213 0.192184 0.216576 0.188429 0.224100 0.193468 0.260914 0.279206 0.256613 0.254666 0.241992 0.243505 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 Cl O O O N C C C C C C C C C C C C C C C C C C -0.060782 -0.281499 -0.266239 -0.250121 -0.084890 0.114598 -0.013744 0.096622 0.021642 0.021913 0.022745 0.000751 0.012131 0.006130 0.385036 0.079852 0.197626 -0.143980 -0.059489 0.003631 0.308907 -0.093546 -0.017292 0.00000 1.66852995e+00 5.14241796e-01 -9.98423678e-01 2.60806403e+02 1.78185624e+01 1.97981287e+02 3.72683097e+00 -2.05369174e+01 1.92903832e+02 -13.6802 -10.1008 -0.0014 0.0008 0.0017 3.3747 16.7252 21.5039 35.5273 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2197 21.4027 35.0516 39.3293 53.9128 59.0196 71.2112 87.8324 110.7646 126.7800 152.9687 160.3822 183.9881 205.3147 229.8724 240.3950 256.1993 273.2893 281.6973 297.9647 337.8970 353.8291 366.1719 388.6001 414.9971 432.0976 438.5189 449.4673 463.0951 493.8057 523.7804 547.1562 560.9399 565.6206 580.1598 605.3193 618.5612 670.6368 736.9148 747.0734 759.7031 804.0989 808.0649 813.4128 834.6654 849.3649 854.9957 861.1074 878.6033 894.3604 901.2772 906.8697 946.7570 949.7562 959.8319 971.9452 991.2820 996.2380 1036.0589 1040.8072 1047.0319 1053.6723 1066.1527 1070.6506 1100.7645 1111.2047 1118.5466 1123.5747 1146.9446 1150.2318 1159.8246 1179.0920 1186.4684 1198.2829 1201.2280 1222.6449 1242.4927 1256.0354 1258.7535 1264.3841 1277.5958 1285.7580 1295.2615 1306.9658 1327.7847 1335.9561 1340.6797 1342.2726 1348.5553 1351.6975 1364.0507 1366.1062 1371.4110 1380.8576 1384.3241 1385.9677 1412.4575 1443.1021 1453.0668 1454.6485 1454.9529 1459.2668 1462.6419 1463.3118 1468.5149 1471.8286 1473.3329 1483.6421 1571.1656 1595.8200 1643.6894 2822.1743 2831.8373 2865.5521 2967.8392 2968.6204 2974.1613 2977.7339 2985.1361 2988.5739 3005.5410 3023.9909 3027.6766 3032.5282 3034.6747 3037.3261 3047.0947 3056.5135 3056.6454 3078.2594 3097.5728 3139.0542 3147.1210 3178.7603 3182.4402 5.3052 5.0389 3.5989 5.7859 3.5268 4.0912 1.1585 4.0571 3.5664 3.6416 4.8505 5.3973 4.6984 5.1384 3.2296 2.8804 3.4012 4.1062 2.4737 4.0380 2.1377 3.6347 3.5898 1.8900 3.8510 4.5407 3.7431 2.8805 2.8749 4.0733 4.6885 2.5994 2.8076 2.3420 3.1983 3.9895 5.3325 6.9049 3.4961 4.3410 3.9824 1.5156 1.7069 2.8602 2.9705 2.2414 1.6613 2.7099 1.5540 5.4185 2.5164 3.1349 1.4244 1.8377 1.3478 2.5585 2.3683 2.0297 2.9201 1.6586 2.0654 2.2202 1.8795 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