Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 89 89 460 (6D, 7F) 6-31G(d,p) 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] C1[X(C16H20FN3O4)] RB3LYP 6-31G(d,p) FOpt #P B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 317.18730319999975 0 1 AuxInfo=1/0/N:10;14;15;18;20;23;24;25;27;28;29;31;33;36;39;42;1;6;8;9;2;3;4;5;7;11;12;13;16;17;19;21;22;26;30;32;34;35;37;38;40;41;43;44/rA:44nF0O0O0O0O0N0H0N0N0C0H0H0H0C0C0H0H0C0H0C0H0H0C0C0C0H0C0C0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5615,.7252,2.0263;-6.317,-.1833,-3.8071;-2.2822,1.5215,-2.1127;-.3871,2.2388,-1.1703;5.0453,-3.4345,3.5763;-4.3982,.9436,-4.0829;-4.0175,1.6201,-4.4838;-1.2269,.1192,-.7514;3.311,-1.9018,1.9458;-6.4409,1.9613,-4.843;-7.3255,1.6885,-5.0972;-5.9562,2.2424,-5.6226;-6.4972,2.6905,-4.221;-5.7248,.8042,-4.1967;-3.5729,-.0474,-3.4238;-2.7849,-.2071,-3.9664;-4.0677,-.8801,-3.372;-3.1359,.3398,-2.0422;-3.9153,.5157,-1.4748;-2.2328,-.7129,-1.395;-2.7186,-1.2471,-.7472;-1.8368,-1.2976,-2.06;-1.2008,1.3683,-1.3229;-.1197,-.44,-.0642;.712,.4022,.6635;.5286,1.3121,.7225;1.7981,-.1257,1.2879;2.1624,-1.4666,1.2478;1.3028,-2.2898,.5192;1.4794,-3.2019,.475;.1925,-1.7854,-.1409;-.3467,-2.3562,-.6392;3.2591,-1.8111,3.3974;2.5992,-2.4323,3.7429;3.001,-.9144,3.6623;4.6127,-2.1395,3.9598;5.2556,-1.4829,3.6494;4.5775,-2.0881,4.9278;5.1013,-3.5271,2.1623;5.3898,-4.4182,1.9103;5.7547,-2.8945,1.8249;3.7694,-3.243,1.5396;3.8433,-3.2857,.5734;3.1253,-3.91,1.8244; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #P B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 19 16 16 16 16 14 1 14 14 12 1 1 1 12 12 1 1 12 1 12 1 1 12 12 12 1 12 12 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 18.9984032 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1 0 0 0 0 2 1 2 2 0 1 1 1 0 0 1 1 0 1 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/g16/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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 6 6 6 8 8 8 9 9 9 10 10 10 10 15 15 15 18 18 20 20 24 24 25 25 27 28 29 29 31 33 33 33 36 36 39 39 39 42 42 27 14 18 23 23 36 39 7 14 15 20 23 24 28 33 42 11 12 13 14 16 17 18 19 20 21 22 25 31 26 27 28 29 30 31 32 34 35 36 37 38 40 41 42 43 44 1.3609 1.2156 1.4595 1.3479 1.2013 1.4182 1.4181 0.8737 1.3387 1.4483 1.4555 1.3739 1.418 1.4128 1.4553 1.4744 0.96 0.96 0.96 1.5065 0.97 0.97 1.4999 0.98 1.5305 0.97 0.97 1.3894 1.3833 0.93 1.3596 1.3901 1.3955 0.93 1.3867 0.93 0.97 0.97 1.5021 0.97 0.97 0.97 0.97 1.4974 0.97 0.97 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 36 7 7 14 20 20 23 28 28 33 11 11 11 12 12 13 2 2 6 6 6 6 16 16 17 3 3 3 15 15 19 8 8 8 18 18 21 3 3 4 8 8 25 24 24 26 1 1 25 9 9 27 28 28 30 24 24 29 9 9 9 34 34 35 5 5 5 33 33 37 5 5 5 40 40 41 9 9 9 39 39 43 3 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 23 39 14 15 15 23 24 24 33 42 42 12 13 14 13 14 14 6 10 10 16 17 18 17 18 18 15 19 20 19 20 20 18 21 22 21 22 22 4 8 8 25 31 31 26 27 27 25 28 28 27 29 29 30 31 31 29 32 32 34 35 36 35 36 36 33 37 38 37 38 38 40 41 42 41 42 42 39 43 44 43 44 44 110.4169 109.958 118.2572 119.3607 122.1492 110.4211 121.9046 123.0426 116.4031 113.3846 110.0342 109.4722 109.4709 109.4717 109.4715 109.471 109.4701 122.6915 121.9967 115.3118 108.725 108.7248 114.1187 107.6322 108.7263 108.7249 109.5657 110.3575 103.4304 110.3578 112.5715 110.3597 101.626 111.4446 111.4453 111.4461 111.4465 109.2897 122.3767 109.3858 128.2285 118.827 122.1974 118.9166 120.5473 118.9044 120.5483 117.0346 118.1534 124.7969 119.7303 125.2417 115.0065 119.0963 121.8093 119.0944 120.5395 119.7294 119.7311 109.8528 109.8535 109.1343 108.2809 109.8538 109.854 111.9159 109.2301 109.2311 109.2302 109.2303 107.9178 109.3161 109.3177 111.5378 107.9652 109.3157 109.3165 109.5477 109.7628 109.7623 109.7627 109.7625 108.2244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 18 18 39 39 39 36 36 36 7 7 15 15 7 7 7 14 14 14 23 23 23 24 24 24 20 20 24 24 20 20 23 23 33 33 42 42 28 28 28 42 42 42 28 28 28 33 33 33 11 11 12 12 13 13 6 6 6 16 16 16 17 17 17 3 3 3 15 15 15 19 19 19 8 8 31 31 8 8 25 25 24 24 26 26 1 1 25 25 9 9 27 27 28 28 30 30 9 9 9 34 34 34 35 35 35 5 5 5 40 40 40 41 41 41 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 18 18 18 23 23 36 36 36 39 39 39 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 33 33 33 33 33 33 42 42 42 42 42 42 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 31 31 31 31 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 15 19 20 4 8 33 37 38 40 41 42 2 10 2 10 16 17 18 16 17 18 18 21 22 18 21 22 3 4 3 4 25 31 25 31 27 29 27 29 34 35 36 34 35 36 39 43 44 39 43 44 2 6 2 6 2 6 3 19 20 3 19 20 3 19 20 8 21 22 8 21 22 8 21 22 26 27 26 27 29 32 29 32 1 28 1 28 9 29 9 29 30 31 30 31 24 32 24 32 5 37 38 5 37 38 5 37 38 9 43 44 9 43 44 9 43 44 -135.2705 103.016 -15.0268 -176.3964 2.5988 58.862 -62.225 179.9498 -179.4653 62.5519 -58.4578 171.2497 -8.8053 -3.1671 176.7778 -39.0992 -156.0102 82.4463 135.258 18.347 -103.1965 -20.3998 -139.2068 98.4081 -176.9135 64.2795 -58.1055 12.0906 -168.9898 168.2871 -12.7932 -172.2693 10.5566 34.1888 -142.9853 65.801 -112.4228 -165.0464 16.7299 66.8783 -52.1304 -172.6264 -63.8673 177.124 56.628 170.9586 50.3727 -68.4561 -56.7143 -177.3002 63.871 -15.2024 164.8522 -135.2037 44.8509 104.7968 -75.1486 -63.8105 57.9028 -178.3097 57.7343 179.4476 -56.7648 174.6461 -63.6406 60.1469 20.4736 139.2795 -98.3335 138.6459 -102.5481 19.8388 -97.5676 21.2384 143.6254 2.0728 -177.9278 179.3409 -0.6597 178.41 -1.5903 1.2384 -178.762 -177.8799 0.6739 2.1195 -179.3267 -1.0263 177.373 -179.5652 -1.1659 0.0103 -179.9895 -178.2877 1.7124 -1.8316 178.1687 178.1685 -1.8311 -58.349 62.7379 -179.4373 62.1457 -176.7674 -58.9426 -178.8447 -57.7578 60.067 57.6396 178.2256 -62.9455 178.6475 -60.7665 58.0623 -63.3707 57.2153 176.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 460 A 460 A 812 460 2043.9597837827 44 1.00e+00 60 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= 4 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. One-electron integral symmetry used in STVInt NBasis= 460 RedAO= T EigKep= 3.01D-04 NBF= 460 NBsUse= 460 1.00D-06 EigRej= -1.00D+00 NBFU= 460 Berny optimization. local minimum Step number 38 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00048 0.00117 0.00312 0.00484 0.00750 0.00973 0.01096 0.01203 0.01320 0.01653 0.01678 0.01979 0.02035 0.02071 0.02187 0.02205 0.02248 0.02288 0.02299 0.02398 0.02455 0.02935 0.03488 0.04110 0.04332 0.04466 0.04505 0.04528 0.04608 0.05231 0.05378 0.05732 0.05753 0.05820 0.06017 0.06067 0.06532 0.06589 0.06753 0.07213 0.08012 0.08186 0.08787 0.08959 0.09020 0.09299 0.09362 0.09571 0.11037 0.11683 0.11710 0.12796 0.13378 0.15612 0.15825 0.15950 0.15975 0.16009 0.16012 0.16038 0.16155 0.16323 0.17134 0.19774 0.20340 0.21823 0.22088 0.22115 0.22390 0.23305 0.23823 0.24297 0.24515 0.24694 0.25073 0.25377 0.26055 0.28274 0.30224 0.31059 0.31426 0.32253 0.32529 0.33099 0.34636 0.36576 0.37878 0.38392 0.39068 0.39736 0.40571 0.41494 0.41724 0.44192 0.44570 0.45575 0.47179 0.47557 0.48741 0.50180 0.50859 0.51634 0.52223 0.52539 0.53302 0.53325 0.53362 0.53365 0.53376 0.53376 0.53378 0.53396 0.53451 0.53801 0.54266 0.54575 0.55048 0.55459 0.58397 0.59649 0.62471 0.62828 0.72892 0.98142 1.03754 -3.43226464e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 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2.04659 2.08482 2.05983 2.88094 2.08124 2.06615 2.06611 2.08113 2.88560 2.06772 2.08643 1.92792 1.92796 2.08026 2.05919 2.14189 1.93761 2.13661 2.19831 2.02897 2.03948 1.93548 1.90347 1.87558 1.89830 1.90172 1.98327 1.89856 2.13865 2.12693 2.01759 1.91624 1.87457 1.96970 1.89595 1.90575 1.90012 1.90968 1.86969 1.81939 1.92150 1.99271 1.94415 1.77873 1.94440 1.93620 1.95258 1.95393 1.89685 2.12637 1.90811 2.24870 2.12359 2.09207 2.06730 2.11813 2.08057 2.08389 2.04532 2.06995 2.16792 2.10368 2.16842 2.00990 2.08760 2.13298 2.06261 2.10718 2.10914 2.06683 1.92902 1.91248 1.91328 1.89015 1.90827 1.91042 1.94484 1.92010 1.86369 1.91206 1.92441 1.89776 1.86402 1.92103 1.94706 1.89758 1.92246 1.91070 1.90913 1.90834 1.95347 1.90495 1.90196 1.88537 -2.39085 1.80970 -0.25264 -3.04257 0.09786 1.02327 -1.10097 3.12569 -3.13061 1.09558 -1.02907 -3.10274 0.04518 -0.02790 3.12001 -0.86847 -2.92699 1.26188 2.33912 0.28060 -1.81371 -0.25640 -2.34124 1.82625 3.03299 0.94815 -1.16755 0.11301 -3.02985 3.10042 -0.04244 -3.01767 0.10082 0.29457 -2.87013 1.06624 -2.13035 -2.87713 0.20947 1.25238 -0.82929 -2.92618 -1.13292 3.06859 0.97170 2.92943 0.84428 -1.24406 -0.97343 -3.05858 1.13626 -0.98603 2.14929 -3.10971 0.02560 1.05184 -2.09602 -1.09028 0.96009 -3.12134 1.04596 3.09633 -0.98509 3.11334 -1.11948 1.08228 0.29497 2.37402 -1.77510 2.37773 -1.82641 0.30766 -1.71559 0.36346 2.49753 -0.04419 3.13438 3.12019 0.01558 -3.10995 0.02300 0.00928 -3.14096 3.10626 -0.03522 0.00092 -3.14056 -0.02293 -3.11429 3.11855 0.02719 0.05317 -3.08992 -3.14076 -0.00067 -0.01695 3.13307 3.12316 -0.01000 -0.99180 1.13709 -3.05815 1.12536 -3.02893 -0.94098 -3.08996 -0.96107 1.12688 1.00352 3.09076 -1.13719 3.07043 -1.12552 0.92971 -1.12708 0.96015 3.01539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000058 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.795731e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 6 6 6 8 8 8 9 9 9 10 10 10 10 15 15 15 18 18 20 20 24 24 25 25 27 28 29 29 31 33 33 33 36 36 39 39 39 42 42 27 14 18 23 23 36 39 7 14 15 20 23 24 28 33 42 11 12 13 14 16 17 18 19 20 21 22 25 31 26 27 28 29 30 31 32 34 35 36 37 38 40 41 42 43 44 1.3594 1.2326 1.4509 1.3619 1.2157 1.4258 1.4248 1.0093 1.3632 1.4494 1.4618 1.3779 1.4138 1.4114 1.4756 1.4644 1.0933 1.092 1.0936 1.5173 1.0952 1.0927 1.5238 1.0944 1.5369 1.0921 1.0976 1.4057 1.4004 1.08 1.3813 1.4075 1.4029 1.0832 1.396 1.083 1.1032 1.09 1.5245 1.1013 1.0934 1.0933 1.1013 1.527 1.0942 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 36 7 7 14 20 20 23 28 28 33 11 11 11 12 12 13 2 2 6 6 6 6 16 16 17 3 3 3 15 15 19 8 8 8 18 18 21 3 3 4 8 8 25 24 24 26 1 1 25 9 9 27 28 28 30 24 24 29 9 9 9 34 34 35 5 5 5 33 33 37 5 5 5 40 40 41 9 9 9 39 39 43 3 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 23 39 14 15 15 23 24 24 33 42 42 12 13 14 13 14 14 6 10 10 16 17 18 17 18 18 15 19 20 19 20 20 18 21 22 21 22 22 4 8 8 25 31 31 26 27 27 25 28 28 27 29 29 30 31 31 29 32 32 34 35 36 35 36 36 33 37 38 37 38 38 40 41 42 41 42 42 39 43 44 43 44 44 110.4618 110.4641 119.19 117.9828 122.721 111.0166 122.4188 125.9541 116.2513 116.8538 110.8946 109.0609 107.4631 108.7647 108.9605 113.6332 108.7796 122.5359 121.8639 115.5992 109.7922 107.4052 112.8556 108.63 109.1913 108.8686 109.4164 107.1253 104.2436 110.0939 114.174 111.3918 101.9139 111.4057 110.9364 111.8747 111.952 108.6814 121.8323 109.3267 128.841 121.6728 119.8665 118.4478 121.3601 119.208 119.3983 117.1884 118.5991 124.2125 120.5317 124.2414 115.1588 119.6104 122.2109 118.1786 120.7326 120.845 118.4206 110.5248 109.577 109.6228 108.2974 109.3361 109.4589 111.4311 110.0135 106.7815 109.5531 110.2607 108.7336 106.8006 110.0667 111.5583 108.7235 110.1489 109.4752 109.3853 109.3396 111.9255 109.1457 108.9742 108.0237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 18 18 39 39 39 36 36 36 7 7 15 15 7 7 7 14 14 14 23 23 23 24 24 24 20 20 24 24 20 20 23 23 33 33 42 42 28 28 28 42 42 42 28 28 28 33 33 33 11 11 12 12 13 13 6 6 6 16 16 16 17 17 17 3 3 3 15 15 15 19 19 19 8 8 31 31 8 8 25 25 24 24 26 26 1 1 25 25 9 9 27 27 28 28 30 30 9 9 9 34 34 34 35 35 35 5 5 5 40 40 40 41 41 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 18 18 18 23 23 36 36 36 39 39 39 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 33 33 33 33 33 33 42 42 42 42 42 42 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 31 31 31 31 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 15 19 20 4 8 33 37 38 40 41 42 2 10 2 10 16 17 18 16 17 18 18 21 22 18 21 22 3 4 3 4 25 31 25 31 27 29 27 29 34 35 36 34 35 36 39 43 44 39 43 44 2 6 2 6 2 6 3 19 20 3 19 20 3 19 20 8 21 22 8 21 22 8 21 22 26 27 26 27 29 32 29 32 1 28 1 28 9 29 9 29 30 31 30 31 24 32 24 32 5 37 38 5 37 38 5 37 38 9 43 44 9 43 44 9 43 -136.9857 103.688 -14.4754 -174.3263 5.6071 58.6291 -63.0808 179.0889 -179.3706 62.7718 -58.9614 -177.7733 2.5889 -1.599 178.7633 -49.7594 -167.7038 72.301 134.0225 16.0781 -103.917 -14.6905 -134.143 104.6363 173.7777 54.3252 -66.8955 6.4749 -173.5978 177.6413 -2.4314 -172.8994 5.7768 16.8778 -164.446 61.0912 -122.0601 -164.8471 12.0016 71.756 -47.5148 -167.6581 -64.9118 175.8174 55.6741 167.844 48.3739 -71.2795 -55.7737 -175.2439 65.1028 -56.4952 123.1452 -178.1732 1.4672 60.2665 -120.0931 -62.4686 55.0089 -178.8394 59.9292 177.4067 -56.4415 178.3809 -64.1415 62.0102 16.9004 136.0212 -101.7056 136.2337 -104.6455 17.6277 -98.2958 20.8249 143.0982 -2.5321 179.5869 178.7736 0.8925 -178.1872 1.3179 0.5315 -179.9635 177.9757 -2.0179 0.0525 -179.9411 -1.3137 -178.4358 178.6799 1.5578 3.0462 -177.0396 -179.9525 -0.0383 -0.9713 179.5118 178.9441 -0.5727 -56.8261 65.1503 -175.2192 64.4787 -173.5449 -53.9144 -177.0414 -55.0649 64.5655 57.4978 177.0874 -65.1563 175.9226 -64.4878 53.2685 -64.5769 55.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 317.18730319999975 AuxInfo=1/0/N:10;14;15;18;20;23;24;25;27;28;29;31;33;36;39;42;1;6;8;9;2;3;4;5;7;11;12;13;16;17;19;21;22;26;30;32;34;35;37;38;40;41;43;44/rA:44nF0O0O0O0O0N0H0N0N0C0H0H0H0C0C0H0H0C0H0C0H0H0C0C0C0H0C0C0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5615,.7252,2.0263;-6.317,-.1833,-3.8071;-2.2822,1.5215,-2.1127;-.3871,2.2388,-1.1703;5.0453,-3.4345,3.5763;-4.3982,.9436,-4.0829;-4.0175,1.6201,-4.4838;-1.2269,.1192,-.7514;3.311,-1.9018,1.9458;-6.4409,1.9613,-4.843;-7.3255,1.6885,-5.0972;-5.9562,2.2424,-5.6226;-6.4972,2.6905,-4.221;-5.7248,.8042,-4.1967;-3.5729,-.0474,-3.4238;-2.7849,-.2071,-3.9664;-4.0677,-.8801,-3.372;-3.1359,.3398,-2.0422;-3.9153,.5157,-1.4748;-2.2328,-.7129,-1.395;-2.7186,-1.2471,-.7472;-1.8368,-1.2976,-2.06;-1.2008,1.3683,-1.3229;-.1197,-.44,-.0642;.712,.4022,.6635;.5286,1.3121,.7225;1.7981,-.1257,1.2879;2.1624,-1.4666,1.2478;1.3028,-2.2898,.5192;1.4794,-3.2019,.475;.1925,-1.7854,-.1409;-.3467,-2.3562,-.6392;3.2591,-1.8111,3.3974;2.5992,-2.4323,3.7429;3.001,-.9144,3.6623;4.6127,-2.1395,3.9598;5.2556,-1.4829,3.6494;4.5775,-2.0881,4.9278;5.1013,-3.5271,2.1623;5.3898,-4.4182,1.9103;5.7547,-2.8945,1.8249;3.7694,-3.243,1.5396;3.8433,-3.2857,.5734;3.1253,-3.91,1.8244; 0.000000 10.662221 0.000000 6.420896 4.696483 0.000000 4.604752 6.926960 2.234723 0.000000 5.086740 13.935086 10.517605 9.177543 0.000000 9.263288 2.242258 2.948405 5.123444 12.923259 0.000000 9.298697 2.999635 2.939854 4.953941 13.139540 0.873660 0.000000 4.736565 5.944605 2.221191 2.318053 8.408188 4.672911 4.896024 0.000000 2.733042 11.346688 7.712016 6.366365 2.831150 10.191827 10.365804 5.652562 0.000000 11.391151 2.384921 4.994183 7.086131 15.229270 2.405399 2.473491 6.878969 12.494391 0.000000 12.223952 2.486955 5.862515 7.991483 15.953365 3.186298 3.365057 7.651238 13.252470 0.959994 0.000000 11.548143 3.051236 5.131946 7.130054 15.423348 2.546548 2.332990 7.113597 12.662388 0.959988 1.567668 0.000000 11.178200 2.909023 4.855637 6.844263 15.216518 2.734310 2.713605 6.813671 12.462710 0.960014 1.567678 1.567678 0.000000 10.363121 1.215622 4.087578 6.301352 13.941999 1.338688 1.913838 5.707017 11.255974 1.506460 2.038421 2.038409 2.038417 0.000000 8.242088 2.774076 2.417907 4.522595 11.608061 1.448287 2.025240 3.559970 8.925214 3.778110 4.460402 3.969622 4.084457 2.439876 0.000000 8.084916 3.535789 2.583973 4.421486 11.341062 1.985044 2.263966 3.587498 8.659430 4.340114 5.048647 4.335946 4.716129 3.117471 0.969995 0.000000 8.698573 2.394642 3.246755 5.302933 11.740939 1.985040 2.736671 3.992020 9.152450 3.983646 4.493007 4.287382 4.401392 2.502578 0.969994 1.565815 0.000000 7.011527 3.675373 1.459517 3.452790 10.618089 2.474413 2.894446 2.314953 7.905098 4.625673 5.357689 4.938982 4.644518 3.399979 1.499941 2.030990 2.030972 0.000000 7.365545 3.420018 2.021324 3.938261 11.018608 2.686766 3.206905 2.812141 8.352479 4.451187 5.111405 4.934673 4.351749 3.281152 2.057416 2.829912 2.360253 0.980002 0.000000 6.062966 4.772777 2.347438 3.488486 9.224506 3.828548 4.262448 1.455523 6.580884 6.061996 6.738551 6.361605 6.144465 4.727012 2.520868 2.678171 2.702425 1.530550 2.084870 0.000000 6.281912 4.841796 3.117734 4.214950 9.151812 4.329755 4.885630 2.022826 6.636024 6.397199 6.983039 6.813769 6.469099 5.014308 3.055008 3.383616 2.973887 2.090250 2.251386 0.970008 0.000000 6.335232 4.936244 2.854651 3.924181 9.148597 3.959305 4.375297 2.022834 6.550645 6.289938 6.947453 6.495660 6.503415 4.909118 2.537166 2.392173 2.621552 2.090256 2.819734 0.970008 1.582241 0.000000 5.078009 5.895256 1.347865 1.201307 9.278092 4.245154 4.241248 1.373900 6.460227 6.340389 7.201311 6.470321 6.180512 5.389112 3.470536 3.461085 4.180042 2.306396 2.849283 2.324143 3.078163 2.838121 0.000000 3.593978 7.244478 3.566610 2.910416 6.992652 6.030778 6.242561 1.418030 4.236319 8.280127 9.043503 8.494474 8.231146 7.074060 4.833835 4.731253 5.169338 3.690246 4.160529 2.512171 2.805793 2.769004 2.454182 0.000000 2.320001 8.350813 4.233874 2.818464 6.479396 6.995409 7.095474 2.416870 3.702405 9.160531 9.971993 9.346982 9.003717 8.075545 5.938733 5.833987 6.385514 4.704310 5.098726 3.762040 4.059472 4.099191 2.921975 1.389419 0.000000 2.485351 8.343668 3.997944 2.297864 7.146639 6.892171 6.918664 2.584052 4.423473 8.942611 9.782520 9.120267 8.700633 7.972532 5.988561 5.939137 6.534283 4.692278 5.021070 4.026204 4.387947 4.488700 2.679180 2.027043 0.930012 0.000000 1.360906 9.582196 5.561237 4.050799 5.169990 8.269469 8.377469 3.656440 2.424059 10.479736 11.282785 10.653317 10.348530 9.356251 7.145252 6.972700 7.529391 5.970820 6.378680 4.877662 5.079403 5.078852 4.247620 2.367477 1.359552 1.999651 0.000000 2.360006 9.954848 6.322724 5.106565 4.195909 8.790154 8.976047 4.242477 1.412758 11.084405 11.841990 11.263681 11.053399 9.849146 7.532030 7.297221 7.778173 6.492954 6.948406 5.183645 5.277531 5.192623 5.094740 2.825432 2.436748 3.265935 1.390089 0.000000 3.598138 9.011974 5.857142 5.120399 4.966128 8.008476 8.283870 3.717130 2.493715 10.333894 11.037102 10.533553 10.397736 9.011039 6.659441 6.416168 6.780157 5.759975 6.251046 4.318715 4.343134 4.182532 4.800353 2.405376 2.759950 3.689816 2.349445 1.395520 0.000000 4.358830 9.393240 6.569421 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8.654790 8.521029 8.541652 8.901152 6.529864 6.129136 6.965485 4.849468 3.743365 4.381514 4.065135 5.761026 6.387480 2.824702 3.264664 3.793639 2.341721 2.626060 3.269278 0.000000 6.011509 13.870432 10.826637 9.797375 2.031266 12.996293 13.277927 8.631442 3.391298 15.343172 16.066553 15.422672 15.703903 13.977490 11.627897 11.343156 11.686313 10.711994 11.183759 9.229027 9.044379 9.033135 9.680063 7.267067 7.014069 7.904012 5.792864 4.584831 4.981653 4.451019 6.350927 6.836301 3.804862 4.054595 4.823800 3.269689 3.607291 4.054337 1.093337 0.000000 4.834887 13.691289 10.176550 8.860455 2.078397 12.553178 12.704041 8.076382 2.724017 14.922233 15.694026 14.879025 15.307994 13.641144 11.254283 10.902453 11.477121 10.294475 10.834830 8.900984 8.898740 8.744475 8.939356 6.692611 6.175215 6.923677 4.890300 3.976347 4.751349 4.587424 6.060674 6.751646 3.239665 3.950106 4.011825 2.624028 2.424701 3.607158 1.101288 1.783603 0.000000 4.213965 11.874746 8.705523 7.705079 2.441460 10.948147 11.214807 6.500844 1.464406 13.273682 14.034523 13.340074 13.607269 11.936146 9.610380 9.383010 9.724979 8.618382 9.071361 7.161279 7.001908 7.060237 7.553693 5.124441 4.901121 5.837780 3.742623 2.450307 2.877606 2.554411 4.264638 4.869968 2.421376 2.725263 3.363505 2.831482 3.251712 3.808984 1.526994 2.162698 2.160062 0.000000 4.553277 11.509913 8.433016 7.545756 3.371303 10.540914 10.808822 6.271749 2.098336 12.916370 13.626098 12.973080 13.328991 11.559996 9.172848 8.845904 9.274510 8.315872 8.875068 6.839551 6.772073 6.581624 7.336182 4.961325 4.914819 5.881556 3.918187 2.645255 2.739041 2.317524 4.011968 4.502113 3.367444 3.732612 4.185126 3.801774 4.024269 4.830363 2.150563 2.515322 2.447822 1.094188 0.000000 4.838568 11.692171 8.859438 8.068918 2.736670 10.968760 11.324048 6.625085 2.137980 13.238269 13.981942 13.392110 13.523092 11.861560 9.611367 9.478203 9.617652 8.612680 8.971759 7.126749 6.803416 7.063569 7.786208 5.302312 5.262704 6.254272 4.219193 2.851014 2.932009 2.342122 4.286735 4.740851 2.744929 2.586474 3.747146 3.279881 3.967783 4.066669 2.155705 2.445636 3.065246 1.104091 1.778722 0.000000 C16H20FN3O4 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 0 317.18730319999975 AuxInfo=1/0/N:10;14;15;18;20;23;24;25;27;28;29;31;33;36;39;42;1;6;8;9;2;3;4;5;7;11;12;13;16;17;19;21;22;26;30;32;34;35;37;38;40;41;43;44/rA:44nF0O0O0O0O0N0H0N0N0C0H0H0H0C0C0H0H0C0H0C0H0H0C0C0C0H0C0C0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1048,2.2337,-.0037;-6.8598,-1.784,.8347;-3.3349,1.1669,-.1994;-1.5914,2.5629,-.501;7.1261,-.8281,.3285;-5.9257,-.1677,-.4693;-6.0374,.746,-.8833;-1.2857,.2914,-.0267;4.3727,-.2328,-.114;-8.2024,.1531,.3439;-9.0466,-.4392,-.0192;-8.1426,1.079,-.2319;-8.3999,.3982,1.3912;-6.9448,-.6923,.2687;-4.6468,-.8322,-.6227;-4.3437,-.8148,-1.675;-4.7798,-1.8722,-.315;-3.5479,-.2039,.2255;-3.8552,-.1719,1.2754;-2.1712,-.868,.0645;-1.9193,-1.4955,.9221;-2.1139,-1.4779,-.8462;-2.003,1.4436,-.2648;.1225,.1691,-.0569;.9625,1.2946,.0032;.5592,2.296,.0341;2.3319,1.1156,-.0213;2.9652,-.1407,-.0631;2.0996,-1.2435,-.1136;2.5105,-2.2452,-.1471;.711,-1.0999,-.1209;.1007,-1.9933,-.1691;5.1063,.3449,1.0285;4.9784,-.282,1.9272;4.7174,1.3395,1.247;6.5891,.4429,.6882;6.7316,1.1592,-.1362;7.1549,.7902,1.5569;6.4268,-1.3658,-.7904;6.8767,-2.3386,-1.0065;6.5582,-.7128,-1.6675;4.9374,-1.5289,-.4957;4.4316,-1.8939,-1.3947;4.8094,-2.2845,.299; 0.8681222 0.0701722 0.0663024 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= 436 436 436 436 436 MxSgAt= 44 MxSgA2= 44. 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. One-electron integral symmetry used in STVInt NBasis= 460 RedAO= T EigKep= 3.54D-04 NBF= 460 NBsUse= 460 1.00D-06 EigRej= -1.00D+00 NBFU= 460 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= 436 436 436 436 436 MxSgAt= 44 MxSgA2= 44. 1 -5.92851294e-01 -1.55913525e+00 -4.06121605e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 9 8 8 8 8 7 1 7 7 6 1 1 1 6 6 1 1 6 1 6 1 1 6 6 6 1 6 6 6 1 6 1 6 1 1 6 1 1 6 1 1 6 1 1 0.002535136 0.001021437 0.000169969 -0.014919030 -0.024351438 0.013366580 -0.014146481 0.001260178 -0.004933716 0.016292592 0.019070125 0.001859263 0.000257578 -0.012864273 0.010195417 -0.066138181 -0.139965781 0.087001248 0.086992206 0.149292263 -0.083996714 0.006549870 -0.008277268 0.003215923 0.002257676 -0.003728095 -0.024302162 0.057197495 -0.091111384 0.046495180 -0.117023825 -0.038614810 -0.032308721 0.065027774 0.041025199 -0.105113223 -0.006706379 0.099225542 0.084111079 -0.010190355 0.008360833 -0.008068451 -0.029300980 0.106166244 0.041037630 0.095346736 -0.017579497 -0.065362872 -0.062634772 -0.097398972 0.006887987 0.081936377 -0.016026832 -0.050174412 -0.079492457 0.026693411 0.060618511 0.006208179 0.120319112 0.003873505 -0.057672181 -0.062046176 0.078274353 0.049992385 -0.069517642 -0.081327793 -0.009615968 -0.010355216 0.002110545 -0.002602594 0.010325226 -0.008177121 0.021545161 -0.145628705 -0.010007823 -0.030754211 0.163211311 0.012228662 0.012971445 0.006348480 0.011843228 0.001392160 -0.001835185 0.009765917 -0.024101787 0.154034972 0.009647481 0.030877644 -0.165737639 -0.009784011 0.084720431 0.094551932 0.080424830 -0.096991805 -0.106497518 -0.089258421 0.092311968 -0.024651430 -0.064508237 -0.081220100 -0.078590686 0.044415225 -0.028214785 0.107815389 0.030009686 -0.060988246 -0.071255932 -0.067612245 0.079144969 0.081598014 -0.040135605 -0.003687375 -0.001170610 0.116720675 -0.094483942 0.028767148 0.061681157 0.033501438 -0.109312187 -0.023536386 0.080305853 0.079723730 -0.041609087 0.051254997 0.084554215 0.073532971 0.010305571 -0.001847482 -0.115960387 -0.078040185 -0.085000003 0.036690364 0.165737639 0.065188054 (Enter /usr/local/g16/l716.exe) Closed 1 1 1 -1186.79960516185 -1186.79960516317 -0.000000001319 -1186.79960516320 -0.000000000027 -1186.79960516 3 1.176138029446e+03 -6.791240368833e+03 2.417393807878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589482560 LenY= 8589270500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/g16/l716.exe) PT75080.800S 2021-10-17T09:35:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 F O O O O N H N N C H H H C C H H C H C H H C C C H C C C H C H C H H C H H C H H C H H -0.311114 -0.562151 -0.513719 -0.538757 -0.534647 -0.474061 0.251656 -0.622670 -0.563821 -0.366980 0.132225 0.137064 0.153642 0.516349 -0.022112 0.133774 0.143492 0.128016 0.142519 -0.007185 0.153673 0.145824 0.787936 0.284300 -0.084261 0.075501 0.293482 0.225709 -0.095803 0.072197 -0.085163 0.071095 -0.036093 0.104922 0.115138 0.068202 0.102489 0.108392 0.066888 0.108927 0.103054 -0.041213 0.119396 0.113888 -0.00000 -24.71109 -19.19917 -19.15239 -19.13724 -19.11498 -14.39344 -14.36542 -14.34927 -10.34808 -10.29322 -10.27330 -10.26567 -10.24602 -10.24340 -10.23257 -10.23229 -10.23161 -10.23159 -10.21560 -10.21368 -10.19786 -10.19695 -10.19555 -10.18884 -1.21995 -1.12309 -1.03750 -1.03375 -1.02953 -0.96609 -0.94174 -0.92645 -0.85509 -0.79972 -0.77506 -0.76658 -0.75487 -0.74231 -0.70360 -0.69128 -0.66112 -0.64670 -0.64226 -0.60917 -0.59694 -0.58332 -0.57008 -0.54698 -0.54005 -0.52989 -0.51072 -0.50035 -0.49347 -0.48273 -0.47611 -0.47362 -0.46985 -0.46778 -0.46060 -0.45188 -0.44742 -0.44035 -0.43768 -0.43364 -0.43248 -0.42781 -0.42059 -0.41316 -0.40372 -0.39970 -0.39412 -0.38707 -0.38182 -0.37278 -0.36986 -0.36950 -0.35949 -0.35551 -0.34930 -0.31320 -0.31139 -0.30679 -0.29032 -0.26750 -0.26082 -0.25584 -0.25290 -0.25037 -0.19987 -0.01080 -0.00428 0.02323 0.04883 0.08243 0.08589 0.09507 0.09859 0.10383 0.11567 0.11961 0.12622 0.13280 0.13445 0.13601 0.14771 0.15315 0.15472 0.16115 0.16398 0.17176 0.17339 0.17593 0.17871 0.18002 0.18238 0.18817 0.19807 0.19933 0.21090 0.21252 0.22163 0.23744 0.24435 0.24551 0.25061 0.25289 0.25610 0.26691 0.27943 0.28648 0.31620 0.32083 0.34366 0.35742 0.35972 0.39722 0.40478 0.42944 0.47298 0.48245 0.48601 0.49550 0.50317 0.50749 0.51591 0.52028 0.53048 0.53340 0.53422 0.54053 0.54463 0.54896 0.55683 0.56446 0.56656 0.56825 0.57552 0.58236 0.58782 0.59353 0.59671 0.59985 0.61126 0.62029 0.62451 0.63150 0.64609 0.65101 0.65409 0.65773 0.67087 0.67668 0.68057 0.69954 0.70651 0.72229 0.72946 0.74750 0.76055 0.76493 0.76712 0.78204 0.79014 0.80212 0.80690 0.81121 0.81523 0.82386 0.82474 0.83380 0.83401 0.83814 0.84682 0.85498 0.86285 0.86459 0.86982 0.87409 0.87856 0.88492 0.89204 0.89868 0.91354 0.91678 0.92187 0.92584 0.93341 0.93680 0.94765 0.95812 0.96250 0.98000 0.99142 0.99996 1.00550 1.02011 1.02316 1.03726 1.04826 1.05465 1.07716 1.09523 1.11654 1.12066 1.13591 1.14011 1.16144 1.16961 1.19371 1.19586 1.21660 1.21964 1.23482 1.24892 1.25467 1.25830 1.27159 1.28859 1.29558 1.29854 1.31343 1.32046 1.33825 1.35482 1.36171 1.37684 1.38783 1.39907 1.40352 1.40700 1.41210 1.43486 1.44508 1.45757 1.47268 1.49932 1.51008 1.51648 1.54840 1.56064 1.56218 1.57795 1.58814 1.60165 1.63200 1.64754 1.64875 1.66803 1.68838 1.69753 1.72143 1.72344 1.72752 1.72927 1.74104 1.76614 1.77757 1.78202 1.79659 1.79777 1.80047 1.80359 1.81495 1.82335 1.82781 1.83774 1.84602 1.85012 1.85787 1.86271 1.86727 1.87067 1.87916 1.88384 1.89167 1.90043 1.90922 1.91480 1.93164 1.93739 1.94339 1.95006 1.95775 1.97652 1.98215 1.99304 2.00754 2.00871 2.01294 2.01881 2.02458 2.02924 2.03437 2.04815 2.05367 2.06776 2.07646 2.08064 2.08929 2.10298 2.11255 2.12491 2.12776 2.13543 2.13850 2.14805 2.15946 2.18593 2.18875 2.20253 2.21308 2.21870 2.22538 2.24000 2.24700 2.25144 2.26807 2.27488 2.29868 2.30597 2.30796 2.32006 2.33161 2.34754 2.35377 2.37048 2.37877 2.39142 2.40846 2.41482 2.42314 2.42722 2.44866 2.46039 2.47001 2.47254 2.48106 2.48950 2.49346 2.50330 2.51513 2.53330 2.55228 2.55542 2.57974 2.58442 2.58794 2.59417 2.60343 2.60602 2.62394 2.63015 2.63692 2.66165 2.66709 2.67171 2.67589 2.68992 2.70101 2.71541 2.72023 2.73078 2.74362 2.74963 2.75296 2.78120 2.78937 2.80075 2.80845 2.81527 2.82434 2.83125 2.83904 2.84954 2.86409 2.86595 2.88005 2.88402 2.89113 2.90822 2.92320 2.93742 2.95047 2.97180 2.98444 3.00272 3.01937 3.03053 3.07898 3.08741 3.12533 3.12846 3.15848 3.20465 3.20745 3.22732 3.24358 3.26126 3.27002 3.28783 3.28951 3.32012 3.33524 3.36455 3.42350 3.42413 3.43178 3.45844 3.46053 3.47452 3.48251 3.49569 3.50445 3.52065 3.53175 3.76223 3.97116 4.01897 4.05245 4.09900 4.12452 4.13391 4.15509 4.17052 4.26376 4.29082 4.32789 4.37311 4.40064 4.42111 4.44328 4.47969 4.56022 4.57795 4.63733 4.66079 4.69662 4.74403 4.83895 5.59371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 F O O O O N H N N C H H H C C H H C H C H H C C C H C C C H C H C H H C H H C H H C H H -0.304962 -0.568269 -0.510132 -0.542836 -0.507572 -0.520160 0.292306 -0.608796 -0.534329 -0.395060 0.149384 0.124495 0.150344 0.570644 -0.062268 0.137036 0.152450 0.139028 0.145434 -0.044134 0.159200 0.148090 0.797653 0.318464 -0.171306 0.133505 0.313640 0.248688 -0.155206 0.116925 -0.153470 0.116790 -0.061942 0.100601 0.128027 0.045739 0.098816 0.115338 0.041214 0.115399 0.099100 -0.045684 0.124721 0.103098 -0.00000 -5.96099978e-01 -1.34836396e+00 -4.76336159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5151 -3.4272 -1.2107 3.9379 -143.0385 -149.9489 -136.5687 -15.8815 9.5977 9.3740 0.1469 -6.7636 6.6167 -15.8815 9.5977 9.3740 -180.6848 -19.3991 0.2632 68.5253 173.9498 -100.0715 6.1308 9.2034 -4.6305 -3.9072 -18385.2153 -1371.7676 -355.1902 -878.0864 374.5750 -54.7384 33.1879 13.8623 -2.0324 -3445.2546 -2967.9777 -280.4757 293.7966 25.8586 -13.2656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1186.7996052 6.359E-9 7.761E-7 -10.4964245,1.5122454,8.9841791,-12.0102564,-3.4040115,-3.3517154 C01 [X(C16H20F1N3O4)] -0.4569403 -1.0981712 -0.9927448 0.000000797 0.000000202 -0.000001020 -0.000001312 -0.000000426 0.000001857 -0.000000622 -0.000000162 0.000000269 -0.000000122 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-0.000000181 0.000000060 -0.000000081 0.000000082 -0.000000220 -0.000000051 0.000000227 0.000001399 0.000000386 -0.000001013 0.000001196 0.000000225 -0.000000597 0.000001126 0.000000111 -0.000001002 0.000001180 0.000000455 -0.000001304 0.000001133 0.000000035 -0.000001585 0.000001624 0.000000273 -0.000001405 0.000000719 0.000000118 -0.000001416 0.000000591 -0.000000011 -0.000001206 0.000000474 -0.000000163 -0.000001535 0.000000368 -0.000000231 -0.000000862 0.000000168 -0.000000064 -0.000000765 0.000000732 0.000000298 -0.000000726 317.18730319999975 AuxInfo=1/0/N:10;14;15;18;20;23;24;25;27;28;29;31;33;36;39;42;1;6;8;9;2;3;4;5;7;11;12;13;16;17;19;21;22;26;30;32;34;35;37;38;40;41;43;44/rA:44nF0O0O0O0O0N0H0N0N0C0H0H0H0C0C0H0H0C0H0C0H0H0C0C0C0H0C0C0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7387,.714,1.8778;-6.3231,-.3014,-3.8658;-2.3625,1.5532,-2.1121;-.5417,2.4006,-1.0894;5.0299,-3.386,3.7741;-4.4877,1.0328,-4.0561;-4.1391,1.957,-4.2636;-1.0557,.119,-1.0028;3.2796,-2.0057,1.9958;-6.673,1.9593,-4.6162;-7.234,1.6509,-5.5025;-6.0924,2.8528,-4.8547;-7.3998,2.2052,-3.837;-5.8266,.792,-4.1438;-3.5408,.0359,-3.5974;-2.6749,.0109,-4.2676;-4.042,-.9341,-3.6383;-3.0638,.2845,-2.1718;-3.9214,.3582,-1.4959;-2.0365,-.7397,-1.6642;-2.4815,-1.4495,-.9637;-1.5751,-1.3005,-2.4873;-1.2328,1.4378,-1.3603;.0299,-.4016,-.2617;.8782,.4311,.4886;.7534,1.5039,.4921;1.9187,-.1328,1.2008;2.1759,-1.5151,1.2654;1.3067,-2.3193,.5132;1.4388,-3.3944,.5118;.263,-1.7823,-.2426;-.3663,-2.4595,-.8068;3.2872,-1.7132,3.442;2.523,-2.3151,3.9625;3.0604,-.6592,3.6027;4.661,-2.0311,4.0214;5.4106,-1.3511,3.5871;4.6541,-1.8989,5.1067;5.0431,-3.6511,2.3742;5.3203,-4.7019,2.2542;5.8024,-3.0263,1.8784;3.6779,-3.3917,1.7411;3.7458,-3.5567,.6616;2.949,-4.1122,2.1517; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 126 C1[X(C16H20FN3O4)] RB3LYP 6-31G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.18730319999975 AuxInfo=1/0/N:10;14;15;18;20;23;24;25;27;28;29;31;33;36;39;42;1;6;8;9;2;3;4;5;7;11;12;13;16;17;19;21;22;26;30;32;34;35;37;38;40;41;43;44/rA:44nF0O0O0O0O0N0H0N0N0C0H0H0H0C0C0H0H0C0H0C0H0H0C0C0C0H0C0C0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7387,.714,1.8778;-6.3231,-.3014,-3.8658;-2.3625,1.5532,-2.1121;-.5417,2.4006,-1.0894;5.0299,-3.386,3.7741;-4.4877,1.0328,-4.0561;-4.1391,1.957,-4.2636;-1.0557,.119,-1.0028;3.2796,-2.0057,1.9958;-6.673,1.9593,-4.6162;-7.234,1.6509,-5.5025;-6.0924,2.8528,-4.8547;-7.3998,2.2052,-3.837;-5.8266,.792,-4.1438;-3.5408,.0359,-3.5974;-2.6749,.0109,-4.2676;-4.042,-.9341,-3.6383;-3.0638,.2845,-2.1718;-3.9214,.3582,-1.4959;-2.0365,-.7397,-1.6642;-2.4815,-1.4495,-.9637;-1.5751,-1.3005,-2.4873;-1.2328,1.4378,-1.3603;.0299,-.4016,-.2617;.8782,.4311,.4886;.7534,1.5039,.4921;1.9187,-.1328,1.2008;2.1759,-1.5151,1.2654;1.3067,-2.3193,.5132;1.4388,-3.3944,.5118;.263,-1.7823,-.2426;-.3663,-2.4595,-.8068;3.2872,-1.7132,3.442;2.523,-2.3151,3.9625;3.0604,-.6592,3.6027;4.661,-2.0311,4.0214;5.4106,-1.3511,3.5871;4.6541,-1.8989,5.1067;5.0431,-3.6511,2.3742;5.3203,-4.7019,2.2542;5.8024,-3.0263,1.8784;3.6779,-3.3917,1.7411;3.7458,-3.5567,.6616;2.949,-4.1122,2.1517; remark line goes here Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 19 16 16 16 16 14 1 14 14 12 1 1 1 12 12 1 1 12 1 12 1 1 12 12 12 1 12 12 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 18.9984032 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1 0 0 0 0 2 1 2 2 0 1 1 1 0 0 1 1 0 1 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/g16/l101.exe) Structure from the checkpoint file: "mol.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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 6 6 6 8 8 8 9 9 9 10 10 10 10 15 15 15 18 18 20 20 24 24 25 25 27 28 29 29 31 33 33 33 36 36 39 39 39 42 42 27 14 18 23 23 36 39 7 14 15 20 23 24 28 33 42 11 12 13 14 16 17 18 19 20 21 22 25 31 26 27 28 29 30 31 32 34 35 36 37 38 40 41 42 43 44 1.3594 1.2326 1.4509 1.3619 1.2157 1.4258 1.4248 1.0093 1.3632 1.4494 1.4618 1.3779 1.4138 1.4114 1.4756 1.4644 1.0933 1.092 1.0936 1.5173 1.0952 1.0927 1.5238 1.0944 1.5369 1.0921 1.0976 1.4057 1.4004 1.08 1.3813 1.4075 1.4029 1.0832 1.396 1.083 1.1032 1.09 1.5245 1.1013 1.0934 1.0933 1.1013 1.527 1.0942 1.1041 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 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 18 36 7 7 14 20 20 23 28 28 33 11 11 11 12 12 13 2 2 6 6 6 6 16 16 17 3 3 3 15 15 19 8 8 8 18 18 21 3 3 4 8 8 25 24 24 26 1 1 25 9 9 27 28 28 30 24 24 29 9 9 9 34 34 35 5 5 5 33 33 37 5 5 5 40 40 41 9 9 9 39 39 43 3 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 23 39 14 15 15 23 24 24 33 42 42 12 13 14 13 14 14 6 10 10 16 17 18 17 18 18 15 19 20 19 20 20 18 21 22 21 22 22 4 8 8 25 31 31 26 27 27 25 28 28 27 29 29 30 31 31 29 32 32 34 35 36 35 36 36 33 37 38 37 38 38 40 41 42 41 42 42 39 43 44 43 44 44 110.4618 110.4641 119.19 117.9828 122.721 111.0166 122.4188 125.9541 116.2513 116.8538 110.8946 109.0609 107.4631 108.7647 108.9605 113.6332 108.7796 122.5359 121.8639 115.5992 109.7922 107.4052 112.8556 108.63 109.1913 108.8686 109.4164 107.1253 104.2436 110.0939 114.174 111.3918 101.9139 111.4057 110.9364 111.8747 111.952 108.6814 121.8323 109.3267 128.841 121.6728 119.8665 118.4478 121.3601 119.208 119.3983 117.1884 118.5991 124.2125 120.5317 124.2414 115.1588 119.6104 122.2109 118.1786 120.7326 120.845 118.4206 110.5248 109.577 109.6228 108.2974 109.3361 109.4589 111.4311 110.0135 106.7815 109.5531 110.2607 108.7336 106.8006 110.0667 111.5583 108.7235 110.1489 109.4752 109.3853 109.3396 111.9255 109.1457 108.9742 108.0237 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|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 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 23 23 23 18 18 39 39 39 36 36 36 7 7 15 15 7 7 7 14 14 14 23 23 23 24 24 24 20 20 24 24 20 20 23 23 33 33 42 42 28 28 28 42 42 42 28 28 28 33 33 33 11 11 12 12 13 13 6 6 6 16 16 16 17 17 17 3 3 3 15 15 15 19 19 19 8 8 31 31 8 8 25 25 24 24 26 26 1 1 25 25 9 9 27 27 28 28 30 30 9 9 9 34 34 34 35 35 35 5 5 5 40 40 40 41 41 41 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 18 18 18 23 23 36 36 36 39 39 39 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 33 33 33 33 33 33 42 42 42 42 42 42 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 31 31 31 31 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 15 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0.8925 -178.1872 1.3179 0.5315 -179.9635 177.9757 -2.0179 0.0525 -179.9411 -1.3137 -178.4358 178.6799 1.5578 3.0462 -177.0396 -179.9525 -0.0383 -0.9713 179.5118 178.9441 -0.5727 -56.8261 65.1503 -175.2192 64.4787 -173.5449 -53.9144 -177.0414 -55.0649 64.5655 57.4978 177.0874 -65.1563 175.9226 -64.4878 53.2685 -64.5769 55.0127 172.769 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|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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00019 0.00051 0.00113 0.00291 0.00391 0.00412 0.00484 0.00562 0.00744 0.00881 0.01124 0.01132 0.01364 0.01668 0.01726 0.01797 0.01880 0.02053 0.02190 0.02426 0.02587 0.02654 0.02872 0.03469 0.03511 0.03947 0.04072 0.04083 0.04165 0.04342 0.04512 0.04712 0.04790 0.04863 0.04915 0.05072 0.05383 0.05763 0.06046 0.06135 0.06934 0.07002 0.07432 0.07673 0.07958 0.08572 0.08938 0.09071 0.09539 0.10333 0.10490 0.10660 0.10760 0.11407 0.11898 0.12228 0.12245 0.12399 0.12574 0.13742 0.13891 0.14628 0.15166 0.17517 0.18471 0.18739 0.19230 0.19498 0.19770 0.20525 0.20839 0.21250 0.22489 0.22827 0.22875 0.23135 0.24006 0.24203 0.24723 0.25400 0.25866 0.27265 0.27536 0.27968 0.28864 0.29012 0.30668 0.30792 0.32033 0.32395 0.32613 0.32910 0.33304 0.33494 0.33577 0.33874 0.34077 0.34163 0.34234 0.34273 0.34434 0.34601 0.34912 0.34956 0.35028 0.35434 0.35548 0.35902 0.36221 0.36895 0.37017 0.37491 0.37771 0.38608 0.39424 0.41281 0.43913 0.45774 0.46791 0.47506 0.48138 0.48582 0.51922 0.54981 0.79836 0.84342 Angle between quadratic step and forces= 81.06 degrees. 1 2 0.00001141 0.00000000 0.00000000 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.56886 2.32933 2.74187 2.57356 2.29739 2.69443 2.69252 1.90738 2.57601 2.73893 2.76239 2.60384 2.67165 2.66725 2.78840 2.76733 2.06604 2.06354 2.06661 2.86720 2.06962 2.06483 2.87949 2.06807 2.90434 2.06374 2.07413 2.65629 2.64635 2.04099 2.61019 2.65980 2.65105 2.04693 2.63812 2.04659 2.08482 2.05983 2.88094 2.08124 2.06615 2.06611 2.08113 2.88560 2.06772 2.08643 1.92792 1.92796 2.08026 2.05919 2.14189 1.93761 2.13661 2.19831 2.02897 2.03948 1.93548 1.90347 1.87558 1.89830 1.90172 1.98327 1.89856 2.13865 2.12693 2.01759 1.91624 1.87458 1.96970 1.89595 1.90575 1.90012 1.90968 1.86969 1.81939 1.92150 1.99271 1.94415 1.77873 1.94440 1.93620 1.95258 1.95393 1.89685 2.12637 1.90811 2.24870 2.12359 2.09207 2.06730 2.11813 2.08057 2.08389 2.04532 2.06994 2.16792 2.10367 2.16842 2.00990 2.08760 2.13298 2.06261 2.10718 2.10914 2.06683 1.92902 1.91248 1.91328 1.89015 1.90827 1.91042 1.94484 1.92010 1.86369 1.91206 1.92441 1.89776 1.86402 1.92103 1.94706 1.89758 1.92246 1.91070 1.90913 1.90834 1.95347 1.90495 1.90196 1.88537 -2.39085 1.80970 -0.25264 -3.04257 0.09786 1.02327 -1.10097 3.12569 -3.13061 1.09558 -1.02907 -3.10273 0.04519 -0.02791 3.12001 -0.86847 -2.92698 1.26189 2.33913 0.28062 -1.81369 -0.25640 -2.34124 1.82625 3.03299 0.94815 -1.16755 0.11301 -3.02985 3.10043 -0.04244 -3.01766 0.10082 0.29457 -2.87012 1.06624 -2.13035 -2.87712 0.20947 1.25238 -0.82929 -2.92619 -1.13292 3.06859 0.97170 2.92943 0.84428 -1.24406 -0.97343 -3.05858 1.13626 -0.98603 2.14929 -3.10971 0.02561 1.05185 -2.09602 -1.09028 0.96009 -3.12134 1.04596 3.09633 -0.98509 3.11333 -1.11948 1.08228 0.29497 2.37402 -1.77510 2.37773 -1.82641 0.30766 -1.71559 0.36346 2.49753 -0.04419 3.13438 3.12019 0.01558 -3.10995 0.02300 0.00928 -3.14096 3.10626 -0.03522 0.00092 -3.14056 -0.02293 -3.11429 3.11855 0.02719 0.05317 -3.08992 -3.14076 -0.00067 -0.01695 3.13307 3.12316 -0.01000 -0.99180 1.13709 -3.05815 1.12536 -3.02893 -0.94098 -3.08996 -0.96106 1.12688 1.00353 3.09076 -1.13719 3.07043 -1.12552 0.92971 -1.12708 0.96015 3.01539 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 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2.19831 2.02897 2.03949 1.93548 1.90347 1.87558 1.89830 1.90172 1.98328 1.89856 2.13866 2.12692 2.01759 1.91624 1.87457 1.96970 1.89595 1.90575 1.90012 1.90968 1.86969 1.81939 1.92150 1.99271 1.94415 1.77873 1.94440 1.93620 1.95258 1.95393 1.89685 2.12637 1.90811 2.24870 2.12359 2.09207 2.06730 2.11813 2.08057 2.08389 2.04532 2.06995 2.16792 2.10368 2.16842 2.00990 2.08760 2.13298 2.06261 2.10718 2.10914 2.06683 1.92902 1.91248 1.91328 1.89015 1.90827 1.91042 1.94484 1.92010 1.86369 1.91206 1.92441 1.89776 1.86402 1.92103 1.94706 1.89758 1.92246 1.91070 1.90913 1.90834 1.95347 1.90495 1.90196 1.88537 -2.39085 1.80970 -0.25264 -3.04257 0.09786 1.02327 -1.10097 3.12569 -3.13061 1.09558 -1.02907 -3.10274 0.04517 -0.02790 3.12001 -0.86848 -2.92699 1.26188 2.33911 0.28059 -1.81372 -0.25640 -2.34124 1.82625 3.03300 0.94816 -1.16754 0.11301 -3.02985 3.10042 -0.04244 -3.01767 0.10082 0.29457 -2.87013 1.06624 -2.13036 -2.87713 0.20947 1.25239 -0.82928 -2.92618 -1.13292 3.06859 0.97170 2.92942 0.84428 -1.24407 -0.97343 -3.05858 1.13626 -0.98601 2.14931 -3.10969 0.02563 1.05187 -2.09600 -1.09028 0.96009 -3.12133 1.04596 3.09633 -0.98509 3.11334 -1.11948 1.08229 0.29497 2.37402 -1.77510 2.37773 -1.82641 0.30766 -1.71559 0.36346 2.49753 -0.04419 3.13438 3.12019 0.01558 -3.10995 0.02300 0.00928 -3.14096 3.10626 -0.03522 0.00092 -3.14056 -0.02293 -3.11429 3.11855 0.02719 0.05317 -3.08992 -3.14076 -0.00067 -0.01695 3.13307 3.12316 -0.01000 -0.99180 1.13709 -3.05815 1.12536 -3.02893 -0.94099 -3.08996 -0.96107 1.12688 1.00352 3.09076 -1.13719 3.07043 -1.12553 0.92971 -1.12708 0.96015 3.01539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000093 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.656960e-12 6-31G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 460 A 460 A 460 812 460 89 89 2010.9089263458 44 44 44 1.00e+00 60 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= 4 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.776737 0.000000 6.530378 4.711914 0.000000 4.733955 6.959492 2.253700 0.000000 5.065144 14.027650 10.662578 9.390519 0.000000 9.355993 2.277059 2.926908 5.122828 13.092861 0.000000 9.304125 3.166784 2.819311 4.818052 13.312533 1.009344 0.000000 4.801008 6.009967 2.235027 2.340456 8.493411 4.683649 4.849612 0.000000 2.775473 11.378712 7.834101 6.598197 2.851559 10.304775 10.484264 5.683313 0.000000 11.502343 2.407491 5.001624 7.087041 15.359929 2.438766 2.558298 6.928043 12.589403 0.000000 12.441934 2.705514 5.935994 8.051337 16.181117 3.164811 3.347633 7.795217 13.421232 1.093299 0.000000 11.308818 3.313610 4.808629 6.722481 15.397527 2.554437 2.228679 6.905008 12.584402 1.091980 1.779744 0.000000 11.733410 2.728245 5.364253 7.390616 15.610533 3.146910 3.297829 7.254879 12.876429 1.093603 1.763198 1.778879 0.000000 10.470445 1.232628 4.087452 6.312430 14.071673 1.363168 2.054040 5.751537 11.333283 1.517254 2.136490 2.196098 2.136905 0.000000 8.358879 2.815518 2.428372 4.569099 11.811287 1.449381 2.119506 3.593723 9.053725 3.814145 4.458337 4.003236 4.433419 2.468786 0.000000 8.219942 3.683532 2.668797 4.512416 11.643520 2.091686 2.435421 3.645831 8.874229 4.461202 4.999953 4.483315 5.227348 3.249381 1.095197 0.000000 8.895068 2.378199 3.367084 5.465316 11.968902 2.059624 2.959606 4.119819 9.300340 4.031178 4.510706 4.474898 4.601129 2.533771 1.092659 1.777056 0.000000 7.088960 3.719701 1.450933 3.465657 10.692726 2.477534 2.886065 2.329493 7.927929 4.669727 5.509177 4.792328 5.026235 3.432085 1.523762 2.149062 2.143045 0.000000 7.474323 3.438061 2.058640 3.969767 11.041615 2.707520 3.203730 2.917645 8.344658 4.457734 5.357012 4.713582 4.581691 3.290805 2.159937 3.058853 2.504973 1.094376 0.000000 6.120640 4.838864 2.358951 3.525174 9.301180 3.856360 4.295387 1.461791 6.577133 6.123416 6.889229 6.287744 6.493014 4.781143 2.569436 2.783595 2.820786 1.536912 2.187858 0.000000 6.325029 4.949639 3.217097 4.313075 9.089425 4.444101 5.024128 2.120083 6.500588 6.521479 7.266346 6.832903 6.767806 5.131006 3.203990 3.617465 3.139187 2.192132 2.371591 1.092083 0.000000 6.459194 5.044060 2.984031 4.089021 9.337031 4.048300 4.510086 2.118527 6.645508 6.414594 7.058693 6.577254 6.931037 5.019738 2.623459 2.469569 2.746752 2.197274 3.039611 1.097585 1.779104 0.000000 5.175161 5.934161 1.361867 1.215724 9.426180 4.245699 4.140695 1.377893 6.594124 6.361516 7.295030 6.150483 6.689937 5.409966 3.506709 3.545108 4.325177 2.311152 2.900449 2.340974 3.170743 2.980847 0.000000 3.627642 7.304877 3.601234 2.977316 7.084785 6.071579 6.241728 1.413778 4.269600 8.334554 9.189289 8.316804 8.647512 7.126986 4.905990 4.851097 5.316535 3.700055 4.208726 2.520215 2.810387 2.887415 2.486943 0.000000 2.339153 8.447284 4.304016 2.895731 6.526993 7.057562 7.077074 2.462018 3.738468 9.242016 10.158162 9.110651 9.507031 8.157387 6.031522 5.951625 6.565305 4.757992 5.194162 3.807990 4.115025 4.227592 2.981297 1.405651 0.000000 2.546712 8.504570 4.061116 2.232153 7.278147 6.955366 6.838005 2.724972 4.578193 9.025155 9.987724 8.790444 9.257837 8.080465 6.108943 6.052789 6.782313 4.811882 5.207502 4.179354 4.615906 4.707733 2.716725 2.173131 1.080044 0.000000 1.359382 9.676098 5.669767 4.209144 5.185069 8.368735 8.421640 3.710278 2.447798 10.584499 11.484212 10.476635 10.848053 9.455633 7.270334 7.143166 7.719380 6.031073 6.451318 4.921401 5.077447 5.212663 4.354073 2.403873 1.381253 2.130482 0.000000 2.379230 10.001826 6.435764 5.316348 4.235458 8.900238 9.083235 4.272954 1.411448 11.178909 12.015580 11.175808 11.470391 9.930860 7.663811 7.514857 7.940169 6.519783 6.950600 5.189242 5.163779 5.310251 5.218559 2.859578 2.464781 3.425762 1.407505 0.000000 3.621290 9.025651 5.945701 5.316250 5.062960 8.104952 8.411986 3.718083 2.487679 10.406375 11.175610 10.502907 10.733083 9.069259 6.778115 6.643697 6.911017 5.752412 6.207920 4.291042 4.157910 4.283168 4.906614 2.430659 2.783652 3.863054 2.372340 1.402873 0.000000 4.520483 9.432814 6.768556 6.329961 4.851670 8.694201 9.085979 4.567275 2.742093 10.989059 11.698021 11.159976 11.330888 9.590942 7.310911 7.166645 7.301723 6.403849 6.844292 4.884646 4.618259 4.739445 5.830294 3.397046 3.866394 4.946030 3.367927 2.154762 1.083190 0.000000 4.105758 7.661465 4.638321 4.343018 6.436550 6.710952 7.037731 2.435507 3.762978 9.013102 9.780494 9.118466 9.356227 7.676544 5.387941 5.295961 5.548247 4.365906 4.864318 2.897511 2.857094 2.940957 3.722365 1.400386 2.410874 3.402865 2.746948 2.450472 1.396031 2.133157 0.000000 5.188422 7.035589 4.668074 4.871537 7.138754 6.304008 6.759414 2.676252 4.620891 8.591405 9.279577 8.797415 8.967331 7.177953 4.908429 4.838349 4.884165 4.082843 4.588400 2.546065 2.349257 2.372460 4.030709 2.165454 3.403296 4.318506 3.829526 3.413034 2.135643 2.423004 1.083008 0.000000 2.939197 12.155530 8.569512 7.219278 2.438371 11.145041 11.313592 6.478741 1.475557 13.327719 14.213275 13.328927 13.511134 12.119478 9.961701 9.897333 10.220341 8.708680 8.979829 7.440647 7.263461 7.679125 7.309015 5.103706 4.373116 5.046979 3.064883 2.451902 3.587179 3.850904 4.767316 5.653121 0.000000 3.683478 11.983011 8.702450 7.559932 2.732512 11.164988 11.415067 6.586814 2.129773 13.282757 14.160323 13.366942 13.406287 12.044995 9.972471 10.008128 10.137987 8.694826 8.858377 7.411539 7.075429 7.708661 7.518176 5.265064 4.723895 5.455290 3.571345 2.834525 3.657465 3.774618 4.803590 5.578106 1.103242 0.000000 2.228086 11.998263 8.182986 6.659854 3.368060 10.885518 10.979818 6.225637 2.107902 13.005634 13.936139 12.947396 13.151828 11.878246 9.792931 9.761350 10.146532 8.470032 8.704949 7.329769 7.224226 7.680295 6.889163 4.917711 3.955828 4.435905 2.711025 2.641537 3.921280 4.434492 4.886050 5.867485 1.090015 1.777739 0.000000 3.978208 13.632791 9.989857 8.534027 1.425830 12.583077 12.727514 7.908648 2.452011 14.798399 15.676541 14.774098 15.005523 13.587894 11.383771 11.255815 11.645498 10.168150 10.478902 8.879817 8.729571 9.043578 8.702520 6.515194 5.731791 6.342108 4.368067 3.746693 4.862330 4.955690 6.130803 6.983506 1.524528 2.157573 2.149298 0.000000 3.784887 13.940199 10.066618 8.448394 2.078658 12.731008 12.797442 8.064823 2.739007 14.975543 15.859339 14.874656 15.227343 13.807030 11.561556 11.354579 11.905130 10.375741 10.763113 9.132883 9.110703 9.257462 8.740124 6.683313 5.772341 6.278528 4.401394 3.985028 5.218072 5.422893 6.430449 7.342174 2.158940 3.067303 2.449979 1.101345 0.000000 4.574061 14.267386 10.642400 9.158309 2.031902 13.271210 13.416096 8.602313 3.402754 15.418306 16.324309 15.404382 15.560549 14.235775 12.110432 12.051512 12.370456 10.830970 11.055653 9.589226 9.379141 9.840203 9.360118 7.241886 6.404195 6.934671 5.085060 4.587405 5.699314 5.804132 6.921757 7.777424 2.161956 2.454341 2.517703 1.093357 1.783780 0.000000 4.960933 13.392157 10.102202 8.933656 1.424821 12.414676 12.642178 7.925445 2.441440 14.751585 15.520317 14.783657 15.089793 13.430391 11.087757 10.820867 11.228129 10.093415 10.555280 8.654790 8.521029 8.541652 8.901152 6.529864 6.129136 6.965485 4.849468 3.743365 4.381514 4.065135 5.761026 6.387480 2.824702 3.264664 3.793639 2.341721 2.626060 3.269278 0.000000 6.011509 13.870432 10.826637 9.797375 2.031266 12.996293 13.277927 8.631442 3.391298 15.343172 16.066553 15.422672 15.703903 13.977490 11.627897 11.343156 11.686313 10.711994 11.183759 9.229027 9.044379 9.033135 9.680063 7.267067 7.014069 7.904012 5.792864 4.584831 4.981653 4.451019 6.350927 6.836301 3.804862 4.054595 4.823800 3.269689 3.607291 4.054337 1.093337 0.000000 4.834887 13.691289 10.176550 8.860455 2.078397 12.553178 12.704041 8.076382 2.724017 14.922233 15.694026 14.879025 15.307994 13.641144 11.254283 10.902453 11.477121 10.294475 10.834830 8.900984 8.898740 8.744475 8.939356 6.692611 6.175215 6.923677 4.890300 3.976347 4.751349 4.587424 6.060674 6.751646 3.239665 3.950106 4.011825 2.624028 2.424701 3.607158 1.101288 1.783603 0.000000 4.213965 11.874746 8.705523 7.705079 2.441460 10.948147 11.214807 6.500844 1.464406 13.273682 14.034523 13.340074 13.607269 11.936146 9.610380 9.383010 9.724979 8.618382 9.071361 7.161279 7.001908 7.060237 7.553693 5.124441 4.901121 5.837780 3.742623 2.450307 2.877606 2.554411 4.264638 4.869968 2.421376 2.725263 3.363505 2.831482 3.251712 3.808984 1.526994 2.162698 2.160062 0.000000 4.553277 11.509913 8.433016 7.545756 3.371303 10.540914 10.808822 6.271749 2.098336 12.916370 13.626098 12.973080 13.328991 11.559996 9.172848 8.845904 9.274510 8.315872 8.875068 6.839551 6.772073 6.581624 7.336182 4.961325 4.914819 5.881556 3.918187 2.645255 2.739041 2.317524 4.011968 4.502113 3.367444 3.732612 4.185126 3.801774 4.024269 4.830363 2.150563 2.515322 2.447822 1.094188 0.000000 4.838568 11.692171 8.859438 8.068918 2.736670 10.968760 11.324048 6.625085 2.137980 13.238269 13.981942 13.392110 13.523092 11.861560 9.611367 9.478203 9.617652 8.612680 8.971759 7.126749 6.803416 7.063569 7.786208 5.302312 5.262704 6.254272 4.219193 2.851014 2.932009 2.342122 4.286735 4.740851 2.744929 2.586474 3.747146 3.279881 3.967783 4.066669 2.155705 2.445636 3.065246 1.104091 1.778722 0.000000 C16H20FN3O4 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 0 317.18730319999975 AuxInfo=1/0/N:10;14;15;18;20;23;24;25;27;28;29;31;33;36;39;42;1;6;8;9;2;3;4;5;7;11;12;13;16;17;19;21;22;26;30;32;34;35;37;38;40;41;43;44/rA:44nF0O0O0O0O0N0H0N0N0C0H0H0H0C0C0H0H0C0H0C0H0H0C0C0C0H0C0C0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1048,2.2337,-.0037;-6.8598,-1.784,.8347;-3.3349,1.1669,-.1994;-1.5914,2.5629,-.501;7.1261,-.8281,.3285;-5.9257,-.1677,-.4693;-6.0374,.746,-.8833;-1.2857,.2914,-.0267;4.3727,-.2328,-.114;-8.2024,.1531,.3439;-9.0466,-.4392,-.0192;-8.1426,1.079,-.2319;-8.3999,.3982,1.3912;-6.9448,-.6923,.2687;-4.6468,-.8322,-.6227;-4.3437,-.8148,-1.675;-4.7798,-1.8722,-.315;-3.5479,-.2039,.2255;-3.8552,-.1719,1.2754;-2.1712,-.868,.0645;-1.9193,-1.4955,.9221;-2.1139,-1.4779,-.8462;-2.003,1.4436,-.2648;.1225,.1691,-.0569;.9625,1.2946,.0032;.5592,2.296,.0341;2.3319,1.1156,-.0213;2.9652,-.1407,-.0631;2.0996,-1.2435,-.1136;2.5105,-2.2452,-.1471;.711,-1.0999,-.1209;.1007,-1.9933,-.1691;5.1063,.3449,1.0285;4.9784,-.282,1.9272;4.7174,1.3395,1.247;6.5891,.4429,.6882;6.7316,1.1592,-.1362;7.1549,.7902,1.5569;6.4268,-1.3658,-.7904;6.8767,-2.3386,-1.0065;6.5582,-.7128,-1.6675;4.9374,-1.5289,-.4957;4.4316,-1.8939,-1.3947;4.8094,-2.2845,.299; 0.8681222 0.0701722 0.0663024 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. One-electron integral symmetry used in STVInt NBasis= 460 RedAO= T EigKep= 3.54D-04 NBF= 460 NBsUse= 460 1.00D-06 EigRej= -1.00D+00 NBFU= 460 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= 436 436 436 436 436 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1186.79960516320 -1186.79960516 1 1.176138031383e+03 -6.791240380590e+03 2.417393817698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589482560 LenY= 8589270500 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. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13484 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 2.61D+02 9.86D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 3.57D+01 1.30D+00. 132 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 2.30D-01 5.15D-02. 132 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 7.86D-04 3.30D-03. 132 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 1.37D-06 9.64D-05. 105 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 1.53D-09 2.69D-06. 17 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 1.46D-12 7.53D-08. 3 vectors produced by pass 7 Test12= 3.30D-14 1.00D-09 XBig12= 1.40D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 785 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.398 -5.969 258.280 -4.247 -3.039 164.806 362.639 -1.191 323.227 -5.100 -11.845 194.792 (Enter /usr/local/g16/l716.exe) PT26615.100S 2021-10-17T09:44:01.000 -24.71109 -19.19917 -19.15239 -19.13724 -19.11498 -14.39344 -14.36542 -14.34927 -10.34808 -10.29322 -10.27330 -10.26567 -10.24601 -10.24340 -10.23257 -10.23229 -10.23161 -10.23159 -10.21560 -10.21368 -10.19786 -10.19695 -10.19555 -10.18884 -1.21995 -1.12309 -1.03750 -1.03375 -1.02953 -0.96609 -0.94174 -0.92645 -0.85509 -0.79972 -0.77506 -0.76658 -0.75487 -0.74231 -0.70360 -0.69128 -0.66112 -0.64670 -0.64226 -0.60917 -0.59694 -0.58332 -0.57008 -0.54698 -0.54005 -0.52989 -0.51072 -0.50035 -0.49347 -0.48273 -0.47611 -0.47362 -0.46985 -0.46778 -0.46060 -0.45188 -0.44742 -0.44035 -0.43768 -0.43364 -0.43248 -0.42781 -0.42059 -0.41316 -0.40372 -0.39970 -0.39412 -0.38707 -0.38182 -0.37278 -0.36986 -0.36950 -0.35949 -0.35551 -0.34930 -0.31320 -0.31139 -0.30679 -0.29032 -0.26750 -0.26082 -0.25584 -0.25290 -0.25037 -0.19987 -0.01080 -0.00428 0.02323 0.04883 0.08243 0.08589 0.09507 0.09859 0.10383 0.11567 0.11961 0.12622 0.13280 0.13445 0.13601 0.14771 0.15315 0.15472 0.16115 0.16398 0.17176 0.17339 0.17593 0.17871 0.18002 0.18238 0.18817 0.19807 0.19933 0.21090 0.21252 0.22163 0.23744 0.24435 0.24551 0.25061 0.25289 0.25610 0.26691 0.27943 0.28648 0.31620 0.32083 0.34366 0.35742 0.35972 0.39722 0.40478 0.42944 0.47298 0.48245 0.48601 0.49550 0.50317 0.50749 0.51591 0.52028 0.53048 0.53340 0.53422 0.54053 0.54463 0.54896 0.55683 0.56446 0.56656 0.56825 0.57552 0.58236 0.58782 0.59353 0.59671 0.59985 0.61126 0.62029 0.62451 0.63150 0.64609 0.65101 0.65409 0.65773 0.67087 0.67668 0.68057 0.69954 0.70651 0.72229 0.72946 0.74750 0.76055 0.76493 0.76712 0.78204 0.79014 0.80212 0.80690 0.81121 0.81523 0.82386 0.82474 0.83380 0.83401 0.83814 0.84682 0.85498 0.86285 0.86459 0.86982 0.87409 0.87856 0.88492 0.89204 0.89868 0.91354 0.91678 0.92187 0.92584 0.93341 0.93680 0.94765 0.95812 0.96250 0.98000 0.99142 0.99996 1.00550 1.02011 1.02316 1.03726 1.04826 1.05465 1.07716 1.09523 1.11654 1.12066 1.13591 1.14011 1.16144 1.16961 1.19371 1.19586 1.21660 1.21964 1.23482 1.24892 1.25467 1.25830 1.27159 1.28859 1.29558 1.29854 1.31343 1.32046 1.33825 1.35482 1.36171 1.37684 1.38783 1.39907 1.40352 1.40700 1.41210 1.43486 1.44508 1.45757 1.47268 1.49932 1.51008 1.51648 1.54840 1.56064 1.56218 1.57795 1.58814 1.60165 1.63200 1.64754 1.64875 1.66803 1.68838 1.69753 1.72143 1.72344 1.72752 1.72927 1.74105 1.76614 1.77757 1.78202 1.79659 1.79777 1.80047 1.80359 1.81495 1.82335 1.82781 1.83774 1.84602 1.85012 1.85787 1.86271 1.86727 1.87067 1.87916 1.88384 1.89167 1.90043 1.90922 1.91480 1.93164 1.93739 1.94339 1.95006 1.95775 1.97652 1.98215 1.99304 2.00754 2.00871 2.01294 2.01881 2.02458 2.02924 2.03437 2.04815 2.05367 2.06776 2.07646 2.08064 2.08929 2.10298 2.11255 2.12491 2.12776 2.13543 2.13850 2.14805 2.15946 2.18593 2.18875 2.20253 2.21308 2.21870 2.22538 2.24000 2.24700 2.25144 2.26807 2.27488 2.29868 2.30597 2.30796 2.32006 2.33161 2.34754 2.35377 2.37048 2.37877 2.39142 2.40846 2.41482 2.42314 2.42722 2.44866 2.46039 2.47001 2.47254 2.48106 2.48950 2.49346 2.50330 2.51513 2.53330 2.55228 2.55542 2.57974 2.58442 2.58794 2.59417 2.60343 2.60602 2.62394 2.63015 2.63692 2.66165 2.66709 2.67171 2.67589 2.68992 2.70101 2.71541 2.72023 2.73078 2.74362 2.74963 2.75296 2.78120 2.78937 2.80075 2.80845 2.81527 2.82434 2.83125 2.83904 2.84954 2.86409 2.86595 2.88005 2.88402 2.89113 2.90822 2.92320 2.93742 2.95047 2.97180 2.98444 3.00272 3.01937 3.03053 3.07898 3.08741 3.12533 3.12846 3.15848 3.20465 3.20745 3.22732 3.24358 3.26126 3.27002 3.28783 3.28951 3.32012 3.33524 3.36455 3.42350 3.42413 3.43178 3.45844 3.46053 3.47452 3.48251 3.49569 3.50445 3.52065 3.53175 3.76223 3.97116 4.01897 4.05245 4.09900 4.12452 4.13391 4.15509 4.17052 4.26376 4.29082 4.32789 4.37311 4.40064 4.42111 4.44328 4.47969 4.56022 4.57795 4.63733 4.66079 4.69662 4.74403 4.83895 5.59371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 F O O O O N H N N C H H H C C H H C H C H H C C C H C C C H C H C H H C H H C H H C H H -0.304962 -0.568268 -0.510132 -0.542840 -0.507572 -0.520160 0.292306 -0.608794 -0.534329 -0.395060 0.149384 0.124495 0.150344 0.570643 -0.062268 0.137036 0.152450 0.139028 0.145434 -0.044134 0.159199 0.148089 0.797655 0.318464 -0.171306 0.133505 0.313641 0.248688 -0.155207 0.116925 -0.153471 0.116790 -0.061942 0.100601 0.128027 0.045739 0.098816 0.115338 0.041214 0.115399 0.099100 -0.045684 0.124721 0.103098 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 10 14 15 18 20 23 24 25 27 28 29 31 33 36 39 42 F O O O O N N N C C C C C C C C C C C C C C C C -0.304962 -0.568268 -0.510132 -0.542840 -0.507572 -0.227854 -0.608794 -0.534329 0.029163 0.570643 0.227218 0.284462 0.263155 0.797655 0.318464 -0.037801 0.313641 0.248688 -0.038282 -0.036680 0.166687 0.259892 0.255712 0.182135 -0.00000 -5.96103204e-01 -1.34837086e+00 -4.76332619e-01 3.63398341e+02 -5.96884293e+00 2.58280072e+02 -4.24695927e+00 -3.03857568e+00 1.64805628e+02 -0.0003 0.0006 0.0012 1.8194 3.0343 6.7945 12.7914 22.5079 27.7928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5220 22.5065 27.6994 34.4314 47.0775 56.0721 71.3710 79.9192 87.5725 110.7599 125.9481 181.6072 187.8126 207.5950 233.2579 243.5387 261.7386 271.7281 283.3216 304.0126 333.9625 361.7625 393.2158 414.1221 426.0759 455.7800 468.3258 475.1475 491.8672 500.3889 506.7128 577.5505 590.3293 603.7846 622.6446 632.1375 651.9480 666.9052 682.5084 702.9038 737.6320 738.0520 754.6350 816.6766 849.5088 864.5463 868.3804 871.2002 891.7429 921.1387 930.0882 940.3350 951.8570 989.5239 1012.2118 1037.0772 1038.7703 1056.9038 1068.3318 1078.7295 1095.5351 1101.0872 1119.0308 1133.8461 1137.0635 1139.8154 1146.7043 1169.3234 1200.6764 1221.2860 1234.2451 1237.5351 1240.0834 1253.8859 1279.5211 1281.9387 1301.3612 1302.8576 1328.0152 1335.6737 1346.2987 1363.2753 1372.8738 1380.0600 1386.9951 1404.2118 1408.0002 1417.6375 1428.6001 1434.6219 1445.8230 1468.2694 1476.9322 1481.4701 1491.5410 1492.1957 1494.8011 1501.0524 1509.4439 1531.6358 1551.6639 1558.6460 1614.1480 1675.4702 1741.2719 1809.5843 2960.7751 2972.6019 2996.9805 3000.7190 3035.5039 3064.1200 3064.8181 3085.6400 3096.0704 3108.5091 3110.4547 3118.6552 3136.9044 3137.6209 3149.1736 3150.9400 3220.0183 3233.2884 3267.6383 3649.2254 5.2032 4.8414 5.3052 5.1545 3.5786 1.5227 4.0539 3.2151 3.5770 5.9619 4.9568 4.4148 6.2042 5.2436 5.1475 4.6573 3.9215 3.4864 2.8808 2.9295 4.1066 6.4500 4.5258 3.1203 2.5260 2.7056 1.3585 3.2016 2.8417 3.4538 5.2940 5.6294 3.2202 4.1500 3.5115 2.6905 3.4381 3.8124 4.3101 5.2587 4.9158 5.6343 6.1749 1.5061 3.2787 3.0272 1.4194 1.6106 4.2007 3.0597 1.6342 1.8234 3.6826 1.8069 1.8785 2.6047 2.5958 1.7193 2.6628 2.5219 1.7425 4.3638 2.5980 2.6190 5.0694 2.3369 2.8025 2.9344 2.5937 1.9535 1.3326 2.3144 1.2717 1.7951 1.6391 1.3289 1.3365 1.5180 1.5928 1.2437 3.1973 1.7571 1.3493 1.8655 1.3569 1.3545 1.2485 1.4527 1.6131 1.4094 2.3870 1.1014 1.0449 3.3299 1.1128 1.0905 1.1101 1.1256 1.1166 1.1322 2.7562 1.9968 7.4270 6.8868 8.4329 12.2816 1.0711 1.0732 1.0686 1.0696 1.0678 1.0360 1.0651 1.0848 1.0914 1.0953 1.0961 1.0987 1.1014 1.1013 1.0897 1.1051 1.0875 1.0937 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