Gaussian 09 GINC-G1NODER29 G1JESUS Title ES64L-G09RevD.01 7-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=n,n-dimethylformamide) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 230.0170999999999 0 1 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5775;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3503;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1865,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3501433.1.iqtc09bis.q/Gau-50448.inp" -scrdir="/scratch/3501433.1.iqtc09bis.q/" mem=5GB nprocshared=16 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=n,n-dimethylforma 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=148,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=148,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=148,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=148,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 12 16 14 1 12 12 12 1 1 1 1 1 1 79 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 1 0 0 0 1 1 1 1 1 1 3 0 0 0 0 1 0 1 0 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. 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 1 1 1 3 3 5 5 5 6 6 6 7 7 7 15 15 16 16 17 17 18 18 20 20 22 2 3 5 4 15 6 7 14 8 9 10 11 12 13 16 17 18 19 20 21 22 23 22 24 25 1.2248 1.3656 1.5476 1.0122 1.4129 1.5251 1.5182 2.1021 1.093 1.0934 1.0984 1.0917 1.0953 1.0929 1.4049 1.4036 1.3921 1.0883 1.396 1.0804 1.3973 1.0866 1.3958 1.0868 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 3 5 5 4 15 15 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 124.893 119.2058 115.7367 116.2334 128.923 114.5098 111.2869 111.1761 108.4019 112.7571 106.7647 106.1276 112.7572 110.7682 108.0685 108.7558 108.0045 108.3582 111.7083 108.5832 110.333 107.9072 109.4257 108.8049 116.7481 123.6666 119.5805 120.4 119.5954 120.0046 119.2791 119.8615 120.8589 120.2655 119.3856 120.3489 121.275 118.7662 119.9588 119.1997 120.3484 120.4518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 4 15 4 15 6 7 14 6 7 14 16 17 16 17 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 175.1259 2.1885 -9.5918 177.4708 111.8074 -14.7872 -131.0718 -63.7601 169.6453 53.3607 173.2179 -7.5884 0.18 179.3737 58.778 -179.0819 -60.5247 -175.5001 -53.36 65.1972 -59.3346 62.8055 -178.6373 -55.8349 63.0467 -177.7923 178.3833 -62.735 56.426 61.8383 -179.2801 -60.1191 179.1557 -0.8815 -0.0726 179.8901 -179.1637 1.1032 0.0084 -179.7248 0.0559 179.9724 -179.9067 0.0098 0.0736 -179.934 179.804 -0.2035 0.0251 179.9422 -179.8906 0.0266 -0.0905 179.9924 179.9171 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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. Berny optimization. local minimum Step number 34 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00019205 0.00000002 0.00000001 0.00000000 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 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 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 2.31853 2.57996 2.92179 1.91343 2.66699 2.87455 2.86462 3.99398 2.06488 2.06604 2.07474 2.06082 2.07399 2.06518 2.65777 2.65488 2.63155 2.05494 2.64012 2.04158 2.64272 2.05365 2.63850 2.05416 2.05297 2.17337 2.09902 2.01067 2.04088 2.24924 1.99071 2.00987 1.93897 1.81744 1.96079 1.86519 1.85745 1.98679 1.92440 1.88602 1.88405 1.88883 1.89150 1.95359 1.88652 1.92780 1.88701 1.91584 1.89137 2.03634 2.16206 2.08478 2.10136 2.08647 2.09536 2.08407 2.09294 2.10618 2.10073 2.08249 2.09996 2.11597 2.07316 2.09406 2.07945 2.10114 2.10259 3.11552 0.05268 -0.04289 -3.10574 2.40819 0.15409 -1.83876 -0.71735 -2.97146 1.31888 3.06569 -0.08090 0.00098 3.13758 1.04942 -3.11358 -1.04918 -2.99045 -0.87026 1.19414 -0.95952 1.16066 -3.05812 -0.90231 1.17392 -3.04278 3.10092 -1.10603 0.96046 1.06535 3.14158 -1.07511 3.13987 -0.00165 0.00304 -3.13848 -3.14046 0.00253 -0.00399 3.13900 -0.00032 3.14095 3.14121 -0.00071 0.00228 -3.14022 -3.14072 -0.00004 -0.00143 3.14074 3.14050 -0.00052 0.00044 3.14146 -3.14023 0.00079 -0.00001 -0.00005 -0.00010 0.00005 0.00012 -0.00003 0.00002 -0.00006 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00008 0.00002 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00008 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00003 0.00007 0.00006 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00013 0.00005 0.00000 0.00007 -0.00006 0.00001 0.00006 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00010 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00015 -0.00007 -0.00007 -0.00015 0.00018 -0.00002 0.00009 -0.00013 0.00005 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00000 0.00007 -0.00007 0.00002 0.00008 -0.00010 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00006 -0.00001 0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00009 0.00004 0.00008 -0.00001 -0.00006 -0.00002 0.00000 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00013 0.00005 0.00000 0.00007 -0.00006 0.00001 0.00006 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00010 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00015 -0.00007 -0.00007 -0.00015 0.00018 -0.00002 0.00009 -0.00013 0.00005 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00000 0.00007 -0.00007 0.00002 0.00008 -0.00010 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00006 -0.00001 0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00009 0.00004 0.00008 -0.00001 -0.00006 -0.00002 0.00000 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.31846 2.58008 2.92184 1.91343 2.66706 2.87449 2.86463 3.99405 2.06488 2.06605 2.07473 2.06083 2.07400 2.06516 2.65778 2.65498 2.63157 2.05490 2.64013 2.04154 2.64271 2.05365 2.63849 2.05417 2.05298 2.17352 2.09895 2.01059 2.04073 2.24941 1.99069 2.00996 1.93884 1.81749 1.96080 1.86515 1.85747 1.98675 1.92442 1.88607 1.88402 1.88883 1.89150 1.95360 1.88647 1.92781 1.88701 1.91584 1.89139 2.03634 2.16213 2.08471 2.10138 2.08655 2.09526 2.08411 2.09292 2.10616 2.10077 2.08247 2.09995 2.11597 2.07316 2.09405 2.07943 2.10115 2.10260 3.11550 0.05266 -0.04288 -3.10573 2.40822 0.15414 -1.83870 -0.71735 -2.97143 1.31891 3.06565 -0.08094 0.00094 3.13754 1.04951 -3.11354 -1.04909 -2.99046 -0.87032 1.19412 -0.95952 1.16062 -3.05813 -0.90230 1.17391 -3.04278 3.10092 -1.10605 0.96044 1.06538 3.14159 -1.07511 3.13987 -0.00166 0.00304 -3.13849 -3.14045 0.00255 -0.00399 3.13901 -0.00032 3.14095 3.14121 -0.00071 0.00228 -3.14022 -3.14073 -0.00004 -0.00143 3.14074 3.14050 -0.00052 0.00044 3.14146 -3.14023 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000027 0.000894 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.630139e-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 1 1 1 3 3 5 5 5 6 6 6 7 7 7 15 15 16 16 17 17 18 18 20 20 22 2 3 5 4 15 6 7 14 8 9 10 11 12 13 16 17 18 19 20 21 22 23 22 24 25 1.2269 1.3653 1.5461 1.0125 1.4113 1.5211 1.5159 2.1135 1.0927 1.0933 1.0979 1.0905 1.0975 1.0928 1.4064 1.4049 1.3926 1.0874 1.3971 1.0804 1.3985 1.0867 1.3962 1.087 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 2 2 3 1 1 4 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 3 5 5 4 15 15 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 124.5251 120.2651 115.2028 116.9339 128.8718 114.0593 115.1571 111.0949 104.1317 112.3449 106.8674 106.4238 113.8346 110.26 108.0611 107.948 108.222 108.3748 111.9324 108.0896 110.4546 108.1176 109.7697 108.3677 116.6735 123.877 119.4489 120.3993 119.5457 120.0551 119.4083 119.9164 120.6752 120.3632 119.3176 120.3191 121.2362 118.7831 119.9807 119.1437 120.3867 120.4696 -DE/DX = 0.0001|-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 = 0.0001|-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 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 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 4 15 4 15 6 7 14 6 7 14 16 17 16 17 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 178.5064 3.0184 -2.4577 -177.9456 137.9794 8.8285 -105.3531 -41.101 -170.2519 75.5665 175.6508 -4.6352 0.0559 179.7699 60.1273 -178.3949 -60.1133 -171.3402 -49.8625 68.4191 -54.9767 66.5011 -175.2173 -51.6988 67.2606 -174.3383 177.6696 -63.371 55.0302 61.04 179.9994 -61.5995 179.9015 -0.0946 0.1743 -179.8219 -179.9348 0.1452 -0.2284 179.8517 -0.0182 179.963 179.9779 -0.0409 0.1306 -179.9215 -179.9501 -0.0022 -0.0817 179.9511 179.9372 -0.0299 0.0251 179.9923 -179.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 5 6 7 15 16 17 18 20 22 3 2 4 8 9 10 11 12 13 19 21 23 24 25 6-31G* 14 SDD 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 25 25 25 1.00e+00 60 F Grimme-D3 -0.0250098839 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5774;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3504;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1866,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; 0.000000 1.224820 0.000000 1.365566 2.297506 0.000000 2.027655 3.157512 1.012230 0.000000 1.547586 2.396880 2.468838 2.539093 0.000000 2.536623 3.402202 3.040647 2.882747 1.525052 0.000000 2.529349 2.734282 3.764893 3.997902 1.518243 2.534197 0.000000 2.808388 3.847580 2.786747 2.376736 2.193185 1.093010 3.495231 0.000000 3.492309 4.313135 4.043597 3.755871 2.168832 1.093393 2.747215 1.777275 0.000000 2.753361 3.300408 3.380655 3.482110 2.138075 1.098403 2.800230 1.772944 1.777221 0.000000 2.761008 2.737787 3.997649 4.318390 2.173276 3.488330 1.091739 4.340654 3.757238 3.795085 0.000000 2.772943 2.620078 4.086985 4.492087 2.136473 2.784917 1.095263 3.802113 3.089047 2.602961 1.768281 0.000000 3.482183 3.816271 4.598032 4.644009 2.157026 2.761131 1.092946 3.756318 2.522254 3.147519 1.783286 1.779289 0.000000 2.977871 3.976553 3.228994 2.756167 2.102089 2.931541 2.914942 3.085704 3.092138 3.931286 3.074595 3.918732 3.037436 0.000000 2.507036 2.955664 1.412851 2.051178 3.843221 4.348983 5.028032 3.979728 5.388582 4.518895 5.137246 5.224247 5.936328 4.506979 0.000000 3.711802 4.328760 2.399262 2.487523 4.827781 5.151017 6.154553 4.526097 6.119259 5.447902 6.290645 6.458618 6.964326 5.055621 1.404869 0.000000 3.054319 2.917907 2.482960 3.343882 4.577544 5.183334 5.481756 5.000645 6.258818 5.115459 5.474995 5.462574 6.502503 5.547749 1.403641 2.427084 0.000000 4.918885 5.331115 3.687695 3.877337 6.151780 6.473097 7.418262 5.840864 7.465830 6.670353 7.492540 7.647064 8.279255 6.408190 2.427125 1.392104 2.802295 0.000000 3.954847 4.809689 2.597499 2.236784 4.768368 4.959408 6.197164 4.196034 5.815193 5.427285 6.404146 6.630630 6.875000 4.654527 2.160612 1.088303 3.411816 2.153508 0.000000 4.443544 4.270332 3.736757 4.466740 5.956918 6.497305 6.873309 6.211404 7.579168 6.402421 6.825760 6.831917 7.897045 6.798514 2.415709 2.779886 1.396001 2.409036 3.868187 0.000000 2.788887 2.241240 2.735336 3.725015 4.314672 5.025281 4.958691 5.067516 6.079830 4.826368 4.904370 4.793415 6.026801 5.565059 2.155836 3.406429 1.080406 3.882694 4.304057 2.159475 0.000000 5.223362 5.316277 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1.45803 1.48523 1.49122 1.51144 1.51482 1.53238 1.58232 1.62765 1.68519 1.72877 1.75906 1.78993 1.80449 1.81505 1.81688 1.86245 1.86604 1.89600 1.90218 1.93729 1.94584 1.96268 1.98205 2.00525 2.02543 2.05184 2.07322 2.09009 2.10339 2.14267 2.14963 2.16717 2.20944 2.23276 2.24461 2.25259 2.30752 2.31075 2.31842 2.33058 2.37267 2.39715 2.43584 2.48986 2.53465 2.57159 2.59528 2.62810 2.64745 2.67346 2.70627 2.72203 2.73915 2.75741 2.79957 2.84460 2.94867 2.97705 3.03765 3.30783 3.43108 5.81609 1.7778 1.7539 2.2540 3.3641 -74.1342 -84.8540 -92.3516 -4.2078 -2.3071 3.5791 9.6457 -1.0741 -8.5717 -4.2078 -2.3071 3.5791 -224.3961 105.6856 102.5941 -74.3788 34.6773 19.5521 -100.9716 45.8950 51.5350 -5.3176 -2379.5218 -2187.0196 -608.8947 769.6315 -56.5130 781.9292 167.7157 -13.1859 216.0011 -749.6606 -585.5841 -524.1284 65.0647 21.7056 333.0376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.0446,-.4349,-.1815;-.7511,-1.4356,-.1119;1.3191,-.4444,-.1165;1.7889,.4476,-.2098;-.6868,.9635,-.3316;-.0552,2.0592,.5136;-2.1909,.8949,-.1559;1.0018,2.2307,.2963;-.5866,3.0035,.3679;-.1462,1.7702,1.5689;-2.6414,.1348,-.7951;-2.4003,.6305,.8885;-2.6443,1.8676,-.3624;-.3441,1.4745,-2.3536;2.1935,-1.548,-.0204;3.571,-1.2678,-.0646;1.7633,-2.8781,.1198;4.503,-2.2985,.0258;3.9057,-.2386,-.1702;2.7118,-3.9002,.208;.707,-3.1017,.157;4.0797,-3.6244,.1621;5.5631,-2.0621,-.0109;2.3676,-4.9257,.3149;4.8065,-4.4289,.2319; 0.000000 1.226911 0.000000 1.365255 2.295203 0.000000 2.035067 3.163501 1.012544 0.000000 1.546146 2.409988 2.460125 2.531861 0.000000 2.589220 3.617888 2.924765 2.553746 1.521148 0.000000 2.524999 2.739693 3.757040 4.005268 1.515893 2.522922 0.000000 2.903169 4.084161 2.725292 2.013673 2.202540 1.092686 3.490293 0.000000 3.523989 4.467980 3.969246 3.536906 2.158931 1.093302 2.700852 1.767918 0.000000 2.817210 3.669843 3.145208 2.942399 2.134207 1.097906 2.814576 1.774719 1.776930 0.000000 2.728417 2.550627 4.059703 4.479773 2.173049 3.479173 1.090538 4.342434 3.715466 3.806421 0.000000 2.798062 2.826479 3.999889 4.334656 2.129701 2.771502 1.097507 3.805996 3.031828 2.615864 1.771489 0.000000 3.477438 3.815433 4.595037 4.657621 2.156412 2.740016 1.092844 3.722904 2.461323 3.159118 1.786001 1.776155 0.000000 2.907445 3.695806 3.384188 3.193770 2.113524 2.940506 2.928591 3.066762 3.131083 3.938619 3.082477 3.930851 3.067673 0.000000 2.504828 2.948174 1.411312 2.045045 3.834197 4.284207 5.020890 3.974792 5.347587 4.360123 5.177658 5.164758 5.931939 4.584623 0.000000 3.712163 4.325637 2.398316 2.477828 4.814492 4.955145 6.155121 4.355516 5.976418 5.071077 6.410528 6.337855 6.967775 5.299760 1.406430 0.000000 3.054310 2.908122 2.485152 3.342119 4.578791 5.276341 5.472452 5.168231 6.338590 5.230008 5.414432 5.498799 6.494730 5.431741 1.404904 2.427898 0.000000 4.919069 5.326332 3.687221 3.868233 6.140310 6.325031 7.418896 5.731092 7.357555 6.367984 7.591954 7.548453 8.282030 6.587235 2.428863 1.392555 2.801903 0.000000 3.955235 4.808569 2.595402 2.225604 4.750019 4.630006 6.201144 3.840265 5.566167 4.845406 6.587485 6.453062 6.883047 5.075718 2.160757 1.087426 3.411885 2.153723 0.000000 4.444930 4.262417 3.739906 4.464225 5.957943 6.577549 6.867405 6.365429 7.652842 6.494073 6.778128 6.864600 7.891751 6.692265 2.419337 2.782401 1.397093 2.409772 3.869826 0.000000 2.791322 2.230383 2.740522 3.728639 4.325252 5.229101 4.946596 5.342313 6.244356 5.143594 4.753226 4.911154 6.016230 5.324427 2.157519 3.408021 1.080357 3.882259 4.305361 2.158495 0.000000 5.225071 5.310682 4.220327 4.686953 6.634235 7.037431 7.736042 6.616158 8.108450 6.995669 7.760234 7.786030 8.697702 7.203996 2.811145 2.421509 2.434016 1.398467 3.406528 1.396232 3.412972 0.000000 5.841535 6.346045 4.543124 4.536822 6.951187 6.987602 8.299996 6.271194 7.976438 7.055416 8.529670 8.454273 9.106491 7.272585 3.408627 2.145286 3.888601 1.086746 2.469307 3.399484 4.968954 2.161283 0.000000 5.121812 4.700019 4.622494 5.429814 6.665665 7.395904 7.408219 7.285568 8.461889 7.261336 7.206318 7.343930 8.469200 7.445585 3.398731 3.869391 2.143812 3.397857 4.956812 1.087016 2.471764 2.155901 4.303170 0.000000 6.297317 6.321819 5.306544 5.751617 7.718311 8.112433 8.800959 7.670032 9.183961 8.046452 8.795043 8.829828 9.773096 8.250027 3.897528 3.406853 3.417352 2.161700 4.304828 2.160562 4.309603 1.086386 2.496605 2.490315 0.000000 1.2328274 0.2832572 0.2640353 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25. 1 6.99442954e-01 6.90024091e-01 8.86809719e-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 6 8 7 1 6 6 6 1 1 1 1 1 1 35 6 6 6 6 1 6 1 6 1 1 1 0.002627532 0.002306108 -0.000345854 -0.001313938 -0.002375005 0.000292367 -0.001665397 -0.001212481 -0.000879216 0.001487249 0.000695683 0.000928486 -0.000990288 -0.000134841 0.002465495 0.000670925 0.000186090 -0.000280586 0.000307557 -0.000047847 -0.000551639 0.000182600 -0.000213721 -0.000069372 -0.000383304 -0.000108845 -0.000032485 -0.000207184 -0.000161681 -0.000307842 -0.000183520 -0.000065872 -0.000393081 0.000186101 0.000573966 0.000239846 -0.000036408 -0.000071221 0.000333195 -0.000225434 0.000212638 -0.001501600 -0.000933834 0.001258854 0.000037229 0.000795279 0.001090606 -0.000536631 -0.000331057 0.000278644 -0.000130058 0.000207689 0.000116321 -0.000159846 -0.000360668 -0.000050924 0.000232709 -0.000320132 -0.001004577 0.000231947 0.000009380 -0.000322329 0.000205938 0.000435552 -0.000743295 0.000084158 0.000027664 0.000063025 0.000006447 0.000005809 -0.000142077 0.000072679 0.000007824 -0.000127219 0.000057713 0.002627532 0.000792070 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -531.703700535881 -531.703700537738 -0.000000001857 -531.703700538949 -0.000000001211 -531.703700539909 -0.000000000960 -531.703700539956 -0.000000000047 -531.703700540 5 5.192963912471e+02 -2.695711081911e+03 9.122331670322e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=222224070. IVT= 162005 IEndB= 162005 NGot= 671088640 MDV= 456547065 LenX= 456547065 LenY= 456500399 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT10304.200S Wed Jan 7 16:40:37 2026 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 C O N H C C C H H H H H H Br C C C C H C H C H H H 0.619836 -0.471332 -0.663691 0.375847 -0.267345 -0.436525 -0.422029 0.189258 0.195684 0.197115 0.185307 0.188723 0.183103 -0.136927 0.315349 -0.215417 -0.186885 -0.158676 0.174585 -0.168638 0.177121 -0.153781 0.162407 0.160234 0.156678 0.00000 -10.18404 -10.18352 -10.18251 -10.18241 -10.17886 -10.17817 -10.17423 -1.04822 -0.94638 -0.85001 -0.83288 -0.75872 -0.74561 -0.74295 -0.69821 -0.65467 -0.61734 -0.59337 -0.55994 -0.53209 -0.49062 -0.48359 -0.46346 -0.44673 -0.43482 -0.42812 -0.42502 -0.41488 -0.41153 -0.39470 -0.37848 -0.36883 -0.36160 -0.35811 -0.34261 -0.33097 -0.30948 -0.28505 -0.27899 -0.25934 -0.25210 -0.22180 -0.05830 -0.00187 -0.00102 0.04965 0.05049 0.05602 0.06583 0.09291 0.10650 0.13725 0.15122 0.15969 0.16350 0.16759 0.17624 0.17871 0.18977 0.19961 0.20998 0.21744 0.22392 0.23266 0.24725 0.26640 0.30573 0.31514 0.33533 0.34194 0.36589 0.40789 0.44369 0.45913 0.47865 0.49147 0.51492 0.51575 0.53212 0.53643 0.55163 0.56513 0.57798 0.58463 0.59224 0.59877 0.60030 0.60289 0.61900 0.62386 0.62966 0.63839 0.64832 0.66300 0.67082 0.69456 0.69934 0.75134 0.76021 0.78014 0.79725 0.81634 0.83346 0.84059 0.84999 0.86053 0.87366 0.87486 0.88946 0.90586 0.91992 0.92454 0.92812 0.93489 0.95720 0.96259 0.97515 0.98556 1.02158 1.03612 1.05390 1.05697 1.09978 1.12165 1.16354 1.18236 1.24048 1.25070 1.27106 1.29097 1.30035 1.34648 1.39655 1.41877 1.43069 1.44868 1.45626 1.47787 1.48957 1.49180 1.51023 1.51435 1.56216 1.62745 1.68101 1.74215 1.76318 1.77865 1.79928 1.81550 1.83151 1.86145 1.86809 1.89313 1.90284 1.94480 1.95792 1.96121 1.98311 2.02025 2.03604 2.05326 2.07061 2.07512 2.10344 2.14174 2.14797 2.16666 2.21147 2.22730 2.24510 2.25196 2.30747 2.31126 2.32087 2.34071 2.37859 2.39746 2.45308 2.49615 2.52961 2.54071 2.59294 2.61140 2.64408 2.66761 2.69467 2.72140 2.73845 2.75909 2.80932 2.84037 2.95908 2.98420 3.04274 3.30967 3.42936 5.68482 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 C O N H C C C H H H H H H Br C C C C H C H C H H H 0.619991 -0.475429 -0.670320 0.388512 -0.252130 -0.448760 -0.421767 0.191211 0.196119 0.199674 0.189210 0.186422 0.182069 -0.144986 0.315939 -0.215843 -0.187177 -0.159042 0.172444 -0.168534 0.177526 -0.154055 0.162076 0.160230 0.156619 0.00000 9.54098346e-01 1.03081831e+00 1.33965748e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4251 2.6201 3.4051 4.9336 -74.4255 -83.0329 -95.1896 -2.9440 -1.9541 3.9383 9.7905 1.1831 -10.9736 -2.9440 -1.9541 3.9383 -203.9552 125.9728 118.8969 -66.8198 43.2845 35.7165 -95.5708 53.0850 48.5589 -4.4688 -2378.6233 -2077.4332 -663.1214 791.7336 -71.8659 790.1513 163.9060 -82.7406 187.9029 -745.3296 -613.3754 -534.3785 51.1471 -12.8512 341.1521 0 -531.7037005 7.336E-9 3.715E-5 7.2790217,0.8795883,-8.15861,-2.1887741,-1.4527937,2.9280557 C01 [X(C10H12Br1N1O1)] 0.9540983 1.0308183 1.3396575 -0.000002713 -0.000021634 -0.000043876 -0.000016667 0.000025248 -0.000006597 -0.000117131 0.000161810 0.000058748 0.000033088 0.000029652 -0.000107672 0.000097309 -0.000011661 0.000071695 -0.000000247 -0.000009258 -0.000011498 -0.000035196 -0.000023173 -0.000020937 0.000033558 -0.000007980 -0.000008048 -0.000010392 -0.000004725 0.000001696 -0.000028605 -0.000000044 0.000000242 0.000017260 0.000022961 -0.000010170 -0.000000408 0.000002065 -0.000005671 -0.000002133 -0.000004814 -0.000006407 -0.000003342 -0.000038528 0.000053436 0.000026085 -0.000057941 -0.000019424 0.000011918 -0.000013372 0.000018850 0.000013908 -0.000062002 -0.000020509 -0.000018170 -0.000041390 0.000011581 -0.000022484 0.000012647 0.000042989 -0.000029955 0.000007200 -0.000003563 0.000027662 -0.000001653 0.000001357 0.000027498 0.000040792 0.000000265 -0.000000031 -0.000003867 0.000004483 0.000000564 0.000000745 -0.000003192 -0.000001376 -0.000001077 0.000002219 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.0446,-.4349,-.1815;-.7511,-1.4355,-.1119;1.3191,-.4444,-.1165;1.7889,.4476,-.2098;-.6868,.9635,-.3316;-.0552,2.0592,.5136;-2.1909,.8949,-.1559;1.0018,2.2307,.2963;-.5866,3.0035,.3679;-.1462,1.7702,1.5689;-2.6414,.1348,-.7951;-2.4003,.6305,.8885;-2.6443,1.8676,-.3624;-.3441,1.4745,-2.3536;2.1935,-1.5481,-.0204;3.571,-1.2678,-.0646;1.7633,-2.8781,.1198;4.503,-2.2985,.0258;3.9057,-.2386,-.1702;2.7118,-3.9002,.208;.707,-3.1017,.157;4.0797,-3.6244,.1621;5.5631,-2.0621,-.0109;2.3676,-4.9257,.3149;4.8065,-4.4289,.2319; Gaussian 09 GINC-G1NODER29 G1JESUS Title ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.0446,-.4349,-.1815;-.7511,-1.4356,-.1119;1.3191,-.4444,-.1165;1.7889,.4476,-.2098;-.6868,.9635,-.3316;-.0552,2.0592,.5136;-2.1909,.8949,-.1559;1.0018,2.2307,.2963;-.5866,3.0035,.3679;-.1462,1.7702,1.5689;-2.6414,.1348,-.7951;-2.4003,.6305,.8885;-2.6443,1.8676,-.3624;-.3441,1.4745,-2.3536;2.1935,-1.548,-.0204;3.571,-1.2678,-.0646;1.7633,-2.8781,.1198;4.503,-2.2985,.0258;3.9057,-.2386,-.1702;2.7118,-3.9002,.208;.707,-3.1017,.157;4.0797,-3.6244,.1621;5.5631,-2.0621,-.0109;2.3676,-4.9257,.3149;4.8065,-4.4289,.2319; Title Redundant internal coordinates found in file. 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 12 16 14 1 12 12 12 1 1 1 1 1 1 79 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 1 0 0 0 1 1 1 1 1 1 3 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -5.6000000 -4.5500000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3501433.1.iqtc09bis.q/Gau-50452.chk" Berny optimization. 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 1 1 1 3 3 5 5 5 6 6 6 7 7 7 15 15 16 16 17 17 18 18 20 20 22 2 3 5 4 15 6 7 14 8 9 10 11 12 13 16 17 18 19 20 21 22 23 22 24 25 1.2269 1.3653 1.5461 1.0125 1.4113 1.5211 1.5159 2.1135 1.0927 1.0933 1.0979 1.0905 1.0975 1.0928 1.4064 1.4049 1.3926 1.0874 1.3971 1.0804 1.3985 1.0867 1.3962 1.087 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 4 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 3 5 5 4 15 15 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 124.5251 120.2651 115.2028 116.9339 128.8718 114.0593 115.1571 111.0949 104.1317 112.3449 106.8674 106.4238 113.8346 110.26 108.0611 107.948 108.222 108.3748 111.9324 108.0896 110.4546 108.1176 109.7697 108.3677 116.6735 123.877 119.4489 120.3993 119.5457 120.0551 119.4083 119.9164 120.6752 120.3632 119.3176 120.3191 121.2362 118.7831 119.9807 119.1437 120.3867 120.4696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 4 15 4 15 6 7 14 6 7 14 16 17 16 17 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 178.5064 3.0184 -2.4577 -177.9456 137.9794 8.8285 -105.3531 -41.101 -170.2519 75.5665 175.6508 -4.6352 0.0559 179.7699 60.1273 -178.3949 -60.1133 -171.3402 -49.8625 68.4191 -54.9767 66.5011 -175.2173 -51.6988 67.2606 -174.3383 177.6696 -63.371 55.0302 61.04 179.9994 -61.5995 179.9015 -0.0946 0.1743 -179.8219 -179.9348 0.1452 -0.2284 179.8517 -0.0182 179.963 179.9779 -0.0409 0.1306 -179.9215 -179.9501 -0.0022 -0.0817 179.9511 179.9372 -0.0299 0.0251 179.9923 -179.9221 0.045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00077 0.00324 0.00348 0.00446 0.00705 0.01503 0.01655 0.01760 0.01961 0.02301 0.02392 0.02507 0.02712 0.02772 0.02804 0.02905 0.04122 0.04451 0.04562 0.04692 0.04828 0.06323 0.08002 0.10439 0.10984 0.11466 0.11929 0.12447 0.12652 0.12876 0.12981 0.13427 0.14478 0.15265 0.15834 0.16169 0.17263 0.18330 0.18685 0.19199 0.19307 0.20509 0.21449 0.27607 0.28375 0.30977 0.31455 0.33157 0.33792 0.33970 0.34572 0.34907 0.35187 0.35399 0.35714 0.35946 0.36078 0.36364 0.36584 0.37105 0.40312 0.42102 0.43891 0.46192 0.46662 0.47209 0.50887 0.57770 0.80981 Angle between quadratic step and forces= 69.16 degrees. 1 2 3 0.04316174 0.00086177 0.00000028 0.00047610 0.00000171 0.00000171 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 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 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 2.31853 2.57996 2.92179 1.91343 2.66699 2.87455 2.86462 3.99398 2.06488 2.06604 2.07474 2.06082 2.07399 2.06518 2.65777 2.65488 2.63155 2.05494 2.64012 2.04158 2.64272 2.05365 2.63850 2.05416 2.05297 2.17337 2.09902 2.01067 2.04088 2.24924 1.99071 2.00987 1.93897 1.81744 1.96079 1.86519 1.85745 1.98679 1.92440 1.88602 1.88405 1.88883 1.89150 1.95359 1.88652 1.92780 1.88701 1.91584 1.89137 2.03634 2.16206 2.08478 2.10136 2.08647 2.09536 2.08407 2.09294 2.10618 2.10073 2.08249 2.09996 2.11597 2.07316 2.09406 2.07945 2.10114 2.10259 3.11552 0.05268 -0.04289 -3.10574 2.40819 0.15409 -1.83876 -0.71735 -2.97146 1.31888 3.06569 -0.08090 0.00098 3.13758 1.04942 -3.11358 -1.04918 -2.99045 -0.87026 1.19414 -0.95952 1.16066 -3.05812 -0.90231 1.17392 -3.04278 3.10092 -1.10603 0.96046 1.06535 3.14158 -1.07511 3.13987 -0.00165 0.00304 -3.13848 -3.14046 0.00253 -0.00399 3.13900 -0.00032 3.14095 3.14121 -0.00071 0.00228 -3.14022 -3.14072 -0.00004 -0.00143 3.14074 3.14050 -0.00052 0.00044 3.14146 -3.14023 0.00079 -0.00001 -0.00005 -0.00010 0.00005 0.00012 -0.00003 0.00002 -0.00006 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00008 0.00002 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00008 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00003 0.00007 0.00006 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00025 -0.00048 0.00029 0.00002 -0.00006 -0.00003 -0.00273 0.00026 0.00001 0.00007 -0.00015 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00014 -0.00006 -0.00013 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00058 0.00022 -0.00081 0.00033 0.00063 -0.00044 0.00150 0.00003 -0.00221 -0.00028 0.00106 -0.00035 0.00085 -0.00016 -0.00019 -0.00024 0.00004 -0.00036 -0.00054 0.00025 -0.00002 0.00034 -0.00010 0.00011 -0.00087 0.00083 0.00004 -0.00001 -0.00106 0.00106 -0.00007 -0.00019 0.00026 -0.00003 0.00019 -0.00015 0.00003 -0.00009 0.00006 0.00003 0.00007 -0.00010 -0.00195 -0.01059 -0.00258 -0.01123 0.00838 0.00743 0.00901 0.00898 0.00803 0.00961 0.06542 0.06792 0.05695 0.05945 -0.00244 -0.00227 -0.00291 -0.00131 -0.00115 -0.00178 -0.00124 -0.00107 -0.00171 -0.00031 -0.00006 0.00021 -0.00216 -0.00191 -0.00164 -0.00308 -0.00283 -0.00256 0.00659 0.01124 0.00420 0.00885 -0.00591 -0.00671 -0.00335 -0.00415 -0.00193 -0.00082 -0.00660 -0.00549 0.00025 0.00129 0.00106 0.00210 -0.00119 -0.00015 -0.00231 -0.00127 0.00203 0.00099 0.00098 -0.00006 0.00007 -0.00025 -0.00048 0.00029 0.00002 -0.00006 -0.00003 -0.00273 0.00026 0.00001 0.00007 -0.00015 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00014 -0.00006 -0.00013 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00058 0.00022 -0.00081 0.00032 0.00062 -0.00045 0.00150 0.00003 -0.00221 -0.00028 0.00106 -0.00035 0.00085 -0.00016 -0.00019 -0.00024 0.00004 -0.00036 -0.00054 0.00025 -0.00002 0.00034 -0.00010 0.00011 -0.00087 0.00083 0.00004 -0.00001 -0.00106 0.00106 -0.00007 -0.00019 0.00026 -0.00003 0.00019 -0.00015 0.00003 -0.00009 0.00006 0.00003 0.00007 -0.00010 -0.00195 -0.01059 -0.00258 -0.01123 0.00838 0.00743 0.00901 0.00898 0.00803 0.00961 0.06542 0.06791 0.05695 0.05945 -0.00244 -0.00227 -0.00291 -0.00131 -0.00115 -0.00178 -0.00124 -0.00107 -0.00171 -0.00031 -0.00006 0.00021 -0.00216 -0.00191 -0.00164 -0.00308 -0.00283 -0.00256 0.00659 0.01123 0.00420 0.00885 -0.00591 -0.00672 -0.00335 -0.00415 -0.00193 -0.00082 -0.00660 -0.00549 0.00025 0.00129 0.00106 0.00210 -0.00119 -0.00015 -0.00231 -0.00127 0.00203 0.00099 0.00098 -0.00006 2.31860 2.57971 2.92131 1.91372 2.66702 2.87450 2.86460 3.99125 2.06514 2.06605 2.07481 2.06067 2.07399 2.06518 2.65777 2.65492 2.63149 2.05507 2.64006 2.04145 2.64272 2.05362 2.63849 2.05417 2.05297 2.17395 2.09925 2.00986 2.04120 2.24985 1.99026 2.01137 1.93900 1.81523 1.96051 1.86625 1.85710 1.98764 1.92424 1.88584 1.88381 1.88887 1.89114 1.95304 1.88677 1.92778 1.88735 1.91575 1.89148 2.03547 2.16289 2.08482 2.10135 2.08541 2.09642 2.08400 2.09275 2.10644 2.10070 2.08267 2.09981 2.11600 2.07307 2.09412 2.07948 2.10121 2.10249 3.11358 0.04209 -0.04548 -3.11697 2.41657 0.16152 -1.82975 -0.70837 -2.96342 1.32849 3.13110 -0.01299 0.05793 -3.08616 1.04698 -3.11585 -1.05208 -2.99177 -0.87141 1.19236 -0.96076 1.15959 -3.05982 -0.90262 1.17386 -3.04257 3.09876 -1.10795 0.95882 1.06227 3.13875 -1.07768 -3.13672 0.00958 0.00724 -3.12963 3.13682 -0.00418 -0.00734 3.13485 -0.00224 3.14013 3.13460 -0.00621 0.00253 -3.13893 -3.13966 0.00206 -0.00261 3.14059 3.13819 -0.00180 0.00247 -3.14073 -3.13926 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000027 0.167855 0.043232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.991065e-05 Grimme-D3 -0.0247701779 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.000000 1.226911 0.000000 1.365255 2.295203 0.000000 2.035067 3.163501 1.012544 0.000000 1.546146 2.409988 2.460125 2.531861 0.000000 2.589220 3.617888 2.924765 2.553746 1.521148 0.000000 2.524999 2.739693 3.757040 4.005268 1.515893 2.522922 0.000000 2.903169 4.084161 2.725292 2.013673 2.202540 1.092686 3.490293 0.000000 3.523989 4.467980 3.969246 3.536906 2.158931 1.093302 2.700852 1.767918 0.000000 2.817210 3.669843 3.145208 2.942399 2.134207 1.097906 2.814576 1.774719 1.776930 0.000000 2.728417 2.550627 4.059703 4.479773 2.173049 3.479173 1.090538 4.342434 3.715466 3.806421 0.000000 2.798062 2.826479 3.999889 4.334656 2.129701 2.771502 1.097507 3.805996 3.031828 2.615864 1.771489 0.000000 3.477438 3.815433 4.595037 4.657621 2.156412 2.740016 1.092844 3.722904 2.461323 3.159118 1.786001 1.776155 0.000000 2.907445 3.695806 3.384188 3.193770 2.113524 2.940506 2.928591 3.066762 3.131083 3.938619 3.082477 3.930851 3.067673 0.000000 2.504828 2.948174 1.411312 2.045045 3.834197 4.284207 5.020890 3.974792 5.347587 4.360123 5.177658 5.164758 5.931939 4.584623 0.000000 3.712163 4.325637 2.398316 2.477828 4.814492 4.955145 6.155121 4.355516 5.976418 5.071077 6.410528 6.337855 6.967775 5.299760 1.406430 0.000000 3.054310 2.908122 2.485152 3.342119 4.578791 5.276341 5.472452 5.168231 6.338590 5.230008 5.414432 5.498799 6.494730 5.431741 1.404904 2.427898 0.000000 4.919069 5.326332 3.687221 3.868233 6.140310 6.325031 7.418896 5.731092 7.357555 6.367984 7.591954 7.548453 8.282030 6.587235 2.428863 1.392555 2.801903 0.000000 3.955235 4.808569 2.595402 2.225604 4.750019 4.630006 6.201144 3.840265 5.566167 4.845406 6.587485 6.453062 6.883047 5.075718 2.160757 1.087426 3.411885 2.153723 0.000000 4.444930 4.262417 3.739906 4.464225 5.957943 6.577549 6.867405 6.365429 7.652842 6.494073 6.778128 6.864600 7.891751 6.692265 2.419337 2.782401 1.397093 2.409772 3.869826 0.000000 2.791322 2.230383 2.740522 3.728639 4.325252 5.229101 4.946596 5.342313 6.244356 5.143594 4.753226 4.911154 6.016230 5.324427 2.157519 3.408021 1.080357 3.882259 4.305361 2.158495 0.000000 5.225071 5.310682 4.220327 4.686953 6.634235 7.037431 7.736042 6.616158 8.108450 6.995669 7.760234 7.786030 8.697702 7.203996 2.811145 2.421509 2.434016 1.398467 3.406528 1.396232 3.412972 0.000000 5.841535 6.346045 4.543124 4.536822 6.951187 6.987602 8.299996 6.271194 7.976438 7.055416 8.529670 8.454273 9.106491 7.272585 3.408627 2.145286 3.888601 1.086746 2.469307 3.399484 4.968954 2.161283 0.000000 5.121812 4.700019 4.622494 5.429814 6.665665 7.395904 7.408219 7.285568 8.461889 7.261336 7.206318 7.343930 8.469200 7.445585 3.398731 3.869391 2.143812 3.397857 4.956812 1.087016 2.471764 2.155901 4.303170 0.000000 6.297317 6.321819 5.306544 5.751617 7.718311 8.112433 8.800959 7.670032 9.183961 8.046452 8.795043 8.829828 9.773096 8.250027 3.897528 3.406853 3.417352 2.161700 4.304828 2.160562 4.309603 1.086386 2.496605 2.490315 0.000000 1.2328274 0.2832572 0.2640353 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -531.703700539941 -531.703700540 1 5.192963878242e+02 -2.695711092635e+03 9.122331811786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=222224070. IVT= 162005 IEndB= 162005 NGot= 671088640 MDV= 456547065 LenX= 456547065 LenY= 456500399 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) 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-07 RMS, and 1.0D-06 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= 671088183 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=225010557. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.40D-13 1.28D-08 XBig12= 1.77D+02 6.93D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.40D-13 1.28D-08 XBig12= 2.23D+01 1.07D+00. 75 vectors produced by pass 2 Test12= 9.40D-13 1.28D-08 XBig12= 1.40D-01 8.17D-02. 75 vectors produced by pass 3 Test12= 9.40D-13 1.28D-08 XBig12= 4.62D-04 3.49D-03. 74 vectors produced by pass 4 Test12= 9.40D-13 1.28D-08 XBig12= 5.20D-07 8.75D-05. 14 vectors produced by pass 5 Test12= 9.40D-13 1.28D-08 XBig12= 3.71D-10 1.92D-06. 3 vectors produced by pass 6 Test12= 9.40D-13 1.28D-08 XBig12= 3.11D-13 7.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 391 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.438 -26.744 193.755 -0.520 -23.268 121.858 227.462 -10.287 211.427 -5.310 -27.666 143.403 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT1933.100S Wed Jan 7 16:43:07 2026 -10.18404 -10.18352 -10.18251 -10.18241 -10.17886 -10.17817 -10.17423 -1.04822 -0.94638 -0.85001 -0.83288 -0.75872 -0.74561 -0.74295 -0.69821 -0.65467 -0.61734 -0.59337 -0.55994 -0.53209 -0.49062 -0.48359 -0.46346 -0.44673 -0.43482 -0.42812 -0.42502 -0.41488 -0.41153 -0.39470 -0.37848 -0.36883 -0.36160 -0.35811 -0.34261 -0.33097 -0.30948 -0.28505 -0.27899 -0.25934 -0.25210 -0.22180 -0.05830 -0.00187 -0.00102 0.04965 0.05049 0.05602 0.06583 0.09291 0.10650 0.13725 0.15122 0.15969 0.16350 0.16759 0.17624 0.17871 0.18977 0.19961 0.20998 0.21744 0.22392 0.23266 0.24725 0.26640 0.30573 0.31514 0.33533 0.34194 0.36589 0.40789 0.44369 0.45913 0.47865 0.49147 0.51492 0.51575 0.53212 0.53643 0.55163 0.56513 0.57798 0.58463 0.59224 0.59877 0.60030 0.60289 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C H C H C H H H 0.619991 -0.475429 -0.670319 0.388511 -0.252130 -0.448760 -0.421767 0.191211 0.196119 0.199674 0.189210 0.186422 0.182069 -0.144986 0.315939 -0.215843 -0.187177 -0.159042 0.172443 -0.168534 0.177526 -0.154055 0.162076 0.160230 0.156619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 7 14 15 16 17 18 20 22 C O N C C C Br C C C C C C 0.619991 -0.475429 -0.281808 -0.252130 0.138244 0.135935 -0.144986 0.315939 -0.043400 -0.009651 0.003034 -0.008304 0.002565 0.00000 9.54099912e-01 1.03081937e+00 1.33965777e+00 2.06438429e+02 -2.67435180e+01 1.93754979e+02 -5.20373806e-01 -2.32678608e+01 1.21858206e+02 -27.5869 -20.2656 -11.7854 0.0006 0.0007 0.0007 14.8290 39.5885 73.0879 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 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