Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 69 70 367 (5D, 7F) def2SVP 117 117 C1[X(C12H23BNO4)] C1[X(C12H23BNO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 232.94369999999998 0 2 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;33,34,25,27,28,29,31,30,32/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHCHC3C3O1OO1OCCHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s25;s25;s27;s27;s28;s28;s30;s32;s33;s33;s33;s34;s34;s34;s25;/rC:1.0752,.0046,1.2225;2.3145,.4574,.4462;2.0615,-.0097,-1.0068;.7527,-.7902,-.9341;1.2391,-.9782,1.6972;.7361,.716,1.9854;2.4125,1.5498,.4865;3.226,.0227,.8792;1.9323,.8579,-1.6673;2.8735,-.6317,-1.4077;.1495,-.7361,-1.8479;.9323,-1.8493,-.6741;-1.1491,-.9472,.6582;-2.2306,1.0038,-.2602;-2.3329,-.5272,-.2004;-1.3327,-.6615,1.7055;-.9087,-2.0234,.6315;-2.715,1.4371,.6378;-2.7814,1.4085,-1.1244;-3.2728,-.9098,.228;-2.2378,-.9683,-1.2068;.0161,-.1487,.1921;-.6465,1.2842,-.2873;-.3651,2.1444,.4698;.3181,2.032,-3.2656;1.0158,1.2942,-3.6028;-.9148,1.9529,-4.1263;.9961,3.3749,-3.2856;-1.309,.9611,-4.6756;-1.5767,3.1235,-4.166;1.8887,3.6894,-4.0248;.4836,4.2189,-2.3715;-2.7833,3.1335,-4.9098;1.0043,5.537,-2.3811;-3.1712,4.1568,-4.8528;-2.6,2.8552,-5.9573;-3.5106,2.4261,-4.4849;.4948,6.0746,-1.5727;2.0901,5.5329,-2.2101;.8036,6.027,-3.3448;.0432,1.8053,-2.2566; /usr/local/CompChem/Gaussian/g16/g16 Output=9N_2COOMe_add1.log chk=9N_2COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 14 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 2 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 1 2 2 2 3 3 3 4 4 4 9 9 13 13 13 13 14 14 14 14 15 15 22 23 23 25 25 25 25 27 27 28 28 30 32 33 33 33 34 34 34 2 5 6 22 3 7 8 4 9 10 11 12 22 26 41 15 16 17 22 15 18 19 23 20 21 23 24 41 26 27 28 41 29 30 31 32 33 34 35 36 37 38 39 40 1.5308 1.1037 1.0969 1.4855 1.5471 1.0975 1.0988 1.5256 1.0981 1.0986 1.0964 1.1053 1.4907 2.1855 2.194 1.5215 1.1009 1.103 1.4876 1.5355 1.1085 1.1018 1.609 1.1016 1.1029 1.6498 1.18 2.1506 1.07 1.5057 1.5045 1.07 1.2003 1.3454 1.2008 1.3455 1.4174 1.4172 1.0958 1.0992 1.0999 1.0965 1.0992 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 3 3 26 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 26 26 26 27 27 28 9 25 25 29 25 25 31 27 28 30 30 30 35 35 36 32 32 32 38 38 39 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 27 27 27 28 28 28 30 32 33 33 33 33 33 33 34 34 34 34 34 34 41 41 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 26 41 41 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 41 24 41 41 27 28 41 28 41 41 25 29 30 30 31 32 32 33 34 35 36 37 36 37 37 38 39 40 39 40 40 23 25 111.1771 114.2776 104.8293 108.9193 108.2013 109.2069 104.7489 110.3697 110.7807 110.4615 112.7239 107.7708 104.474 110.2207 113.1285 109.3885 111.2155 108.3492 114.0206 111.2284 103.874 109.4286 109.6713 108.3608 137.7118 127.1615 46.751 109.6018 115.1707 106.5227 108.2118 106.819 110.2076 109.2139 111.3139 103.8884 105.8597 112.071 114.5165 104.2059 110.3919 109.7225 114.7321 110.9459 106.826 102.4805 113.3584 113.4707 113.1265 110.6503 104.0453 103.8364 110.5463 111.924 110.5463 110.3496 109.5364 108.5111 108.5111 108.5769 114.0982 108.5111 108.5111 97.5852 125.0263 111.9625 122.9446 125.231 112.2843 122.4834 116.1306 116.0311 106.2943 110.8807 110.8291 110.1824 110.2658 108.3921 106.2815 111.0042 110.6934 110.249 110.0515 108.5568 85.7289 97.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 23 23 41 41 25 25 9 9 -1 -2 182.8244 estimate D2E/DX2|estimate D2E/DX2 176.6925 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 4 4 10 10 3 3 3 11 11 11 12 12 12 3 41 3 3 26 26 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 22 24 27 28 41 26 26 28 28 41 41 26 26 27 27 41 41 26 27 28 25 29 25 31 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 28 28 30 30 30 32 32 32 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 26 26 41 41 41 41 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 41 41 41 30 30 32 32 33 33 33 34 34 34 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 12 22 11 12 22 26 41 26 41 26 41 1 13 23 1 13 23 1 13 23 25 25 23 25 23 25 14 20 21 14 20 21 14 20 21 1 4 23 1 4 23 1 4 23 13 20 21 13 20 21 13 20 21 22 24 41 22 24 41 22 24 41 14 24 41 14 24 41 14 24 41 9 9 9 9 9 9 29 30 29 30 29 30 31 32 31 32 31 32 9 9 9 33 33 34 34 35 36 37 38 39 40 94.2899 -146.8058 -27.5229 -141.917 -23.0127 96.2702 -22.3955 96.5088 -144.2084 41.1127 163.3733 -78.2202 -77.6012 44.6593 163.0658 163.9756 -73.7638 44.6426 -4.3545 113.0619 -125.4628 -123.1968 -5.7804 115.6949 116.1767 -126.407 -4.9316 148.7693 -86.9121 29.4491 30.7822 155.1008 -88.538 -88.8619 35.4567 151.8178 -157.749 -94.1343 -43.4185 20.1961 77.9747 141.5893 -43.8885 -166.3064 77.3998 -166.1364 71.4458 -44.848 74.4675 -47.9504 -164.2441 120.0875 18.649 33.9115 -142.781 158.0648 -18.6277 71.2939 -52.3846 -169.8575 -166.4355 69.886 -47.5869 -43.9213 -167.5999 74.9272 156.1289 -87.7407 32.401 39.0486 155.1791 -84.6792 -78.2853 37.8451 157.9868 -84.3586 36.4611 157.6304 159.1141 -80.0663 41.103 35.3822 156.2019 -82.6288 -15.6051 -134.1809 103.4198 102.1743 -16.4015 -138.8008 -137.2259 104.1983 -18.201 -133.4873 -14.9115 106.4147 111.9671 -129.4571 -8.131 -9.8324 108.7434 -129.9305 -149.3384 -34.2363 87.6881 -148.0126 87.5039 -30.2544 28.5528 -154.3498 149.6528 -33.2499 -89.2473 87.8501 28.4148 -151.9815 -92.6852 86.9186 146.2149 -34.1814 30.0878 147.846 -87.6704 -177.5592 -0.3915 -175.9738 3.6425 -178.8184 -59.0679 61.3592 -179.0413 -59.1495 61.4768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 385 A 367 A 611 385 1423.0006899561 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00083 0.00138 0.00383 0.00438 0.00591 0.00698 0.00860 0.01353 0.01460 0.01475 0.01549 0.01673 0.01909 0.02259 0.02358 0.02460 0.02612 0.02682 0.03019 0.03510 0.04129 0.04171 0.04394 0.04420 0.04650 0.04731 0.04839 0.04916 0.05041 0.05079 0.05266 0.05301 0.05471 0.05650 0.05683 0.05785 0.06068 0.06251 0.06645 0.07017 0.07022 0.07105 0.07163 0.07179 0.07412 0.07582 0.07886 0.08227 0.08412 0.08971 0.09456 0.10007 0.10224 0.10239 0.10504 0.10631 0.10651 0.11163 0.13976 0.14657 0.15897 0.16004 0.16017 0.16021 0.16036 0.16080 0.16245 0.16956 0.18035 0.19980 0.22677 0.24193 0.25097 0.25152 0.25351 0.25588 0.25818 0.26215 0.26460 0.27155 0.27345 0.28326 0.28871 0.29470 0.31254 0.31566 0.32176 0.32495 0.32637 0.32727 0.33121 0.33254 0.33301 0.33378 0.33530 0.33572 0.33607 0.33691 0.33730 0.33771 0.33774 0.33829 0.33848 0.33968 0.34038 0.34082 0.34146 0.34209 0.34381 0.36301 0.42996 0.43171 0.55583 0.56207 1.04031 1.04708 -2.55500912e-08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 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1.81171 1.90094 1.92752 1.88050 2.38200 2.10015 0.63414 1.92122 2.00660 1.85430 1.89133 1.86355 1.92175 1.91887 1.95069 1.81928 1.83878 1.94366 1.99435 1.82344 1.92586 1.91210 1.99743 1.93271 1.87184 1.78789 1.98374 1.97591 1.96918 1.94442 1.80861 1.82160 2.19875 1.63800 1.96852 1.96592 1.84504 1.89248 1.90933 1.89036 2.03267 1.82604 1.90737 1.66522 2.15109 1.98645 2.14558 2.18868 1.94002 2.15402 2.03568 2.03248 1.85333 1.93669 1.92731 1.92662 1.92091 1.89893 1.85460 1.93623 1.93415 1.92283 1.92308 1.89314 1.33610 2.08496 3.42106 2.90872 1.61610 -2.59147 -0.51130 -2.50468 -0.42907 1.65110 -0.41661 1.65900 -2.54401 0.73192 2.86172 -1.36394 -1.33836 0.79144 2.84897 2.87651 -1.27687 0.78065 -0.04998 2.01350 -2.15997 -2.12215 -0.05867 2.05104 2.05499 -2.16472 -0.05501 2.59986 -1.52029 0.49479 0.53151 2.69455 -1.57355 -1.55000 0.61304 2.62812 -2.46528 -1.72649 -0.45931 0.27948 1.65527 2.39406 -0.76276 -2.90245 1.35486 -2.91783 1.22566 -0.80022 1.29106 -0.84863 -2.87451 1.30362 -0.07190 0.74573 -2.16299 2.98840 0.07968 1.25510 -0.89988 -2.95691 -2.88654 1.24166 -0.81537 -0.75634 -2.91133 1.31483 2.77148 -1.48582 0.61957 0.72125 2.74713 -1.43066 -1.32843 0.69746 2.80285 -1.53714 0.57087 2.68894 2.71052 -1.46466 0.65341 0.54788 2.65589 -1.50923 -0.17518 -2.49385 1.82411 1.89297 -0.42570 -2.39093 -2.30935 1.65516 -0.31006 -2.42145 0.02108 2.10796 1.85767 -1.98299 0.10389 -0.26440 2.17813 -2.01818 -2.66549 -0.79254 1.36455 -1.86822 2.18137 0.10386 0.98954 -2.16388 -3.13216 -0.00240 -1.02484 2.10492 0.21239 -2.89732 -1.94039 1.23308 2.27934 -0.83037 -0.13792 1.87795 -2.21667 -3.07190 0.05790 -3.12553 0.04719 -3.09924 -1.00521 1.10192 -3.12673 -1.03675 1.06733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001536 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.259697e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 9 9 13 13 13 13 14 14 14 14 15 15 22 23 23 25 25 25 25 27 27 28 28 30 32 33 33 33 34 34 34 2 5 6 22 3 7 8 4 9 10 11 12 22 26 41 15 16 17 22 15 18 19 23 20 21 23 24 41 26 27 28 41 29 30 31 32 33 34 35 36 37 38 39 40 1.5304 1.1033 1.097 1.4847 1.5476 1.0977 1.0987 1.5258 1.0983 1.0985 1.0972 1.1046 1.4949 3.0374 2.6194 1.5222 1.1011 1.1028 1.4882 1.5379 1.1066 1.1038 1.6074 1.1014 1.1014 1.6345 1.2155 2.1956 1.0975 1.5014 1.5036 1.1325 1.2088 1.3321 1.2031 1.3367 1.4177 1.415 1.0954 1.099 1.1 1.0956 1.0996 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 3 3 26 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 26 26 26 27 27 28 9 25 25 29 25 25 31 27 28 30 30 30 35 35 36 32 32 32 38 38 39 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 27 27 27 28 28 28 30 32 33 33 33 33 33 33 34 34 34 34 34 34 41 41 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 26 41 41 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 41 24 41 41 27 28 41 28 41 41 25 29 30 30 31 32 32 33 34 35 36 37 36 37 37 38 39 40 39 40 40 23 25 111.2317 114.3003 104.6254 108.9512 108.0909 109.4004 104.6897 110.2616 110.8425 110.5539 112.79 107.7164 104.6511 110.357 113.0243 109.9407 110.9925 107.8646 114.7465 110.908 103.8052 108.9169 110.4378 107.7441 136.485 120.3285 36.33 110.078 114.97 106.2429 108.3657 106.7733 110.1082 109.944 111.7645 104.2363 105.3528 111.3624 114.2717 104.4759 110.3437 109.5558 114.4439 110.7352 107.2484 102.4383 113.6606 113.2109 112.8241 111.4081 103.6257 104.3708 125.9827 93.8397 112.7876 112.6468 105.7117 108.4288 109.3973 108.3092 116.4583 104.628 109.2882 95.4238 123.2505 113.8122 122.9337 125.4036 111.1534 123.4167 116.6359 116.4531 106.188 110.964 110.4276 110.3874 110.0601 108.8004 106.2611 110.938 110.8183 110.1703 110.184 108.4688 76.5428 119.4469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 23 41 25 9 -1 195.9897 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 4 4 10 10 3 3 3 11 11 11 12 12 12 3 41 3 3 26 26 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 22 24 27 28 41 26 26 28 28 41 41 26 26 27 27 41 41 26 27 28 25 29 25 31 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 28 28 30 30 30 32 32 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 26 26 41 41 41 41 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 41 41 41 30 30 32 32 33 33 33 34 34 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 12 22 11 12 22 26 41 26 41 26 41 1 13 23 1 13 23 1 13 23 25 25 23 25 23 25 14 20 21 14 20 21 14 20 21 1 4 23 1 4 23 1 4 23 13 20 21 13 20 21 13 20 21 22 24 41 22 24 41 22 24 41 14 24 41 14 24 41 14 24 41 9 9 9 9 9 9 29 30 29 30 29 30 31 32 31 32 31 32 9 9 9 33 33 34 34 35 36 37 38 39 92.5888 -148.4861 -29.3011 -143.514 -24.5889 94.5961 -23.8779 95.0472 -145.7678 41.9378 163.9651 -78.1472 -76.681 45.3463 163.234 164.8123 -73.1604 44.7273 -2.8535 115.3754 -123.7467 -121.581 -3.3521 117.5258 117.7514 -124.0197 -3.1418 148.9508 -87.1159 28.3405 30.439 154.3723 -90.1713 -88.819 35.1143 150.5707 -141.2295 -98.9085 -26.2937 16.0273 94.8598 137.1808 -43.6983 -166.2937 77.6322 -167.1738 70.2308 -45.8433 73.9775 -48.6179 -164.6921 74.6644 -4.1298 42.7103 -123.9332 171.2195 4.576 71.9122 -51.5594 -169.4189 -165.386 71.1424 -46.7171 -43.3347 -166.8064 75.3341 158.7959 -85.1301 35.5005 41.3266 157.4006 -81.9688 -76.1116 39.9624 160.593 -88.0731 32.7073 154.0627 155.302 -83.9175 37.4379 31.3889 152.1693 -86.4753 -10.0337 -142.8879 104.522 108.463 -24.3912 -136.9813 -132.3124 94.8334 -17.7567 -138.7427 1.2092 120.7826 106.4322 -113.6159 5.9575 -15.152 124.7998 -115.6267 -152.7149 -45.4051 78.1907 -107.0285 125.0037 5.9662 56.7038 -123.9719 -179.4575 -0.1331 -58.7123 120.612 12.1775 -166.0015 -111.1616 70.6594 130.6071 -47.5719 -7.9201 107.5793 -127.0265 -176.0168 3.31 -179.0733 2.7049 -177.5682 -57.5889 63.1401 -179.147 -59.3995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0336013076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;33,34,25,27,28,29,31,30,32/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHCHC3C3O1OO1OCCHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s25;s25;s27;s27;s28;s28;s30;s32;s33;s33;s33;s34;s34;s34;s25;/rC:1.0752,.0046,1.2225;2.3145,.4574,.4462;2.0615,-.0097,-1.0068;.7527,-.7902,-.934;1.2391,-.9782,1.6972;.7361,.716,1.9854;2.4125,1.5498,.4865;3.226,.0227,.8792;1.9323,.8579,-1.6673;2.8735,-.6316,-1.4077;.1495,-.7361,-1.8479;.9323,-1.8493,-.6741;-1.1491,-.9472,.6582;-2.2306,1.0038,-.2602;-2.3329,-.5271,-.2004;-1.3327,-.6615,1.7055;-.9087,-2.0234,.6315;-2.715,1.4371,.6378;-2.7814,1.4085,-1.1244;-3.2728,-.9098,.228;-2.2378,-.9683,-1.2068;.0161,-.1486,.1921;-.6465,1.2842,-.2873;-.3651,2.1444,.4698;.3181,2.032,-3.2655;1.0158,1.2942,-3.6028;-.9148,1.9529,-4.1263;.9961,3.3749,-3.2856;-1.309,.9611,-4.6756;-1.5767,3.1235,-4.166;1.8887,3.6894,-4.0248;.4836,4.2189,-2.3715;-2.7833,3.1335,-4.9098;1.0043,5.537,-2.3811;-3.1712,4.1568,-4.8528;-2.6001,2.8552,-5.9573;-3.5106,2.4261,-4.4849;.4948,6.0746,-1.5727;2.0901,5.5329,-2.2101;.8036,6.027,-3.3448;.0432,1.8053,-2.2566; 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2.156965 2.185754 1.101420 3.066729 2.491253 3.063440 2.428403 1.773586 0.000000 1.484733 2.386245 2.377293 1.494898 2.106926 2.118919 2.933962 3.290902 2.876986 3.306560 2.141005 2.112214 1.488173 2.561123 2.408089 2.091160 2.135214 3.231158 3.427792 3.371870 2.773160 0.000000 2.605527 3.140470 3.094390 2.586486 3.532967 2.708331 3.127947 4.216760 3.000858 4.170370 2.704916 3.522303 2.456050 1.607395 2.482846 2.822629 3.430969 2.259243 2.293667 3.450031 2.947542 1.634470 0.000000 2.701558 3.019844 3.411434 3.386656 3.766053 2.445138 2.616434 4.049806 3.210376 4.503132 3.697234 4.325571 3.350879 2.521276 3.579956 3.408420 4.330794 2.758030 3.138292 4.442659 4.150480 2.384896 1.215456 0.000000 5.334082 5.109056 4.102887 3.876626 6.168477 5.776746 5.022520 6.107208 3.325759 4.774651 3.103303 4.846889 4.973115 3.579554 4.307337 5.753315 5.611486 4.496226 3.015243 5.224077 3.887987 4.210384 3.281773 3.881559 0.000000 5.592568 5.094289 3.907796 3.956736 6.381518 6.161954 5.038195 5.984863 3.037447 4.367242 3.211001 4.869703 5.533486 4.492354 5.065387 6.378527 6.042963 5.454003 4.047526 6.039850 4.546422 4.609455 3.937932 4.460136 1.097456 0.000000 5.686021 5.746537 4.636595 3.932593 6.342351 6.209879 5.898451 6.726368 4.141473 5.232890 2.926786 4.690190 4.684427 3.444821 3.741927 5.577295 5.171239 4.435093 2.766295 4.504848 3.043591 4.331777 3.684203 4.610676 1.501385 2.121398 0.000000 6.342177 6.112266 5.318735 5.226149 7.280562 6.583637 5.793068 7.134634 4.429927 6.049727 4.542692 6.248164 6.039173 4.188444 5.242038 6.664142 6.815422 4.853827 3.427366 6.042505 4.987508 5.308481 4.041644 4.343890 1.503577 2.135699 2.554701 0.000000 5.361210 5.492238 4.275122 3.341142 5.835938 6.037092 5.865884 6.382075 4.032842 4.733324 2.253262 3.877908 4.203242 3.613652 3.414549 5.216911 4.454313 4.682535 3.219113 4.178035 2.485129 3.984408 3.813719 4.889230 2.388610 2.693683 1.208778 3.686074 0.000000 6.748890 6.935364 5.919611 5.151238 7.417993 7.151786 7.016948 7.951578 5.400743 6.557100 4.163833 5.877852 5.481841 3.877253 4.268448 6.278760 6.022696 4.677688 2.927195 4.786451 3.639872 5.350265 4.511753 5.387565 2.375641 3.111449 1.332117 2.712123 2.233057 0.000000 7.307826 6.895186 6.059917 6.160245 8.262507 7.563243 6.497136 7.858316 5.070965 6.679383 5.479557 7.176826 7.186031 5.384646 6.430599 7.821434 7.932927 6.021582 4.621914 7.237061 6.126694 6.365222 5.134647 5.310800 2.409166 2.574510 3.457450 1.203080 4.561410 3.510943 0.000000 6.292856 6.327100 5.784674 5.525913 7.255123 6.339207 5.956292 7.403094 5.015525 6.665788 4.935088 6.550914 5.785862 3.597138 4.864405 6.240893 6.688454 4.010697 2.765314 5.520876 4.838557 5.248169 3.767665 3.990607 2.344785 3.264103 3.049466 1.336687 4.168601 2.907636 2.237279 0.000000 7.410056 7.782219 6.750717 5.740530 7.928534 7.843676 8.005160 8.763139 6.404359 7.327656 4.728181 6.265572 5.740702 4.407180 4.398994 6.548467 6.122762 5.138808 3.534707 4.645138 3.653201 5.940177 5.336417 6.343945 3.686523 4.340874 2.340473 4.123715 2.637832 1.417717 4.883115 4.167945 0.000000 7.472843 7.495527 7.071435 6.897340 8.472552 7.386411 6.994924 8.557855 6.254486 7.961078 6.344357 7.934874 7.024842 4.720876 6.071042 7.361885 7.977591 4.887760 3.891450 6.609487 6.130162 6.522025 4.960762 4.970540 3.663541 4.458446 4.351909 2.339637 5.511686 3.945413 2.643184 1.414958 5.088807 0.000000 8.330021 8.723898 7.742355 6.768839 8.888181 8.681675 8.871981 9.733200 7.334231 8.354808 5.774934 7.327994 6.628519 5.077560 5.209519 7.352502 7.068960 5.656151 4.108447 5.328604 4.582357 6.867908 6.116673 7.043629 4.392507 5.085414 3.226646 4.493257 3.701701 2.018825 5.124184 4.392987 1.095376 5.038549 0.000000 7.760915 8.042423 6.865533 5.859992 8.193279 8.321053 8.361242 8.955158 6.563793 7.290892 4.794417 6.262831 6.133954 5.146569 4.922894 7.042341 6.347539 5.978743 4.383993 5.209231 4.006751 6.304605 5.919800 6.979397 4.061398 4.473374 2.638235 4.693581 2.590948 2.081522 5.335841 4.986800 1.099035 5.962271 1.801802 0.000000 6.906081 7.476163 6.569163 5.390136 7.344385 7.298857 7.770691 8.446954 6.375154 7.200034 4.468971 5.827291 4.989160 3.816229 3.581502 5.743257 5.344865 4.483757 3.089090 3.666110 2.892617 5.423316 4.944922 6.019775 4.034799 4.789025 2.669419 4.614676 2.697185 2.075685 5.541662 4.452923 1.099985 5.441953 1.798997 1.788030 0.000000 7.526996 7.738587 7.475520 7.190263 8.507379 7.308491 7.236387 8.811866 6.760860 8.439409 6.709491 8.197916 6.942978 4.554734 5.953085 7.138908 7.947826 4.478245 3.788200 6.351160 6.172539 6.600932 5.002912 4.963391 4.358907 5.268712 4.887426 3.228798 5.975863 4.411308 3.708616 2.017613 5.382166 1.095648 5.267544 6.362131 5.556652 0.000000 7.653888 7.504705 7.165215 7.221000 8.705847 7.529205 6.872548 8.519645 6.268804 8.029678 6.762401 8.300790 7.551775 5.351925 6.764451 7.853305 8.521702 5.507572 4.656181 7.389766 6.860522 6.868911 5.296613 5.085256 4.039953 4.656873 5.009833 2.647988 6.157161 4.793552 2.622832 2.079278 6.034171 1.099648 6.042609 6.838883 6.417371 1.800152 0.000000 8.357643 8.361908 7.793265 7.559109 9.324955 8.345272 7.918306 9.424597 6.952887 8.618471 6.885710 8.564104 7.747087 5.447761 6.672669 8.162103 8.641963 5.677998 4.495955 7.155744 6.596967 7.311762 5.816447 5.954069 4.035292 4.753268 4.523304 2.658686 5.720390 3.862918 2.676430 2.078099 4.901012 1.100014 4.661181 5.728371 5.422625 1.800603 1.784839 0.000000 4.265282 4.121967 3.312547 3.096286 5.153648 4.655109 4.018842 5.166838 2.619408 4.156811 2.553634 4.149897 4.091976 2.806610 3.634106 4.793800 4.819217 3.717170 2.547330 4.632689 3.436867 3.202463 2.195602 2.782684 1.132514 1.807731 2.096559 2.160621 2.659965 3.074546 3.177674 2.543302 4.256907 3.910197 5.026758 4.714929 4.328677 4.409471 4.225419 4.533798 0.000000 C12H23BNO4(2) 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 0 232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;33,34,25,27,28,29,31,30,32/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHCHC3C3O1OO1OCCHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s25;s25;s27;s27;s28;s28;s30;s32;s33;s33;s33;s34;s34;s34;s25;/rC:-3.7656,-.7809,.5141;-3.5898,-1.8592,-.5576;-2.6618,-1.2141,-1.6148;-2.4325,.2078,-1.1108;-4.6602,-.1654,.3186;-3.8164,-1.1675,1.5395;-3.1193,-2.7518,-.1251;-4.5616,-2.1609,-.9718;-1.7059,-1.7528,-1.6637;-3.0976,-1.2088,-2.623;-1.4566,.6358,-1.3721;-3.2281,.8857,-1.468;-2.7042,1.4053,1.0496;-.51,.6874,1.7725;-1.2879,1.9163,1.2729;-3.1951,1.217,2.0171;-3.3514,2.0718,.4555;-.5911,.6112,2.8735;.5705,.7745,1.5643;-1.2937,2.7672,1.9722;-.8725,2.2797,.3197;-2.5691,.0867,.3729;-1.2248,-.5553,1.0454;-1.4197,-1.6518,1.5322;1.3506,-.6299,-.9873;1.2215,-1.0185,-2.0055;1.4442,.8668,-1.0587;2.496,-1.3418,-.3226;.5894,1.5613,-1.5571;2.5513,1.3634,-.5089;3.2953,-2.0478,-.8795;2.4994,-1.1238,.9962;2.6607,2.7762,-.4651;3.5462,-1.7275,1.7322;3.6407,2.9931,-.0266;2.5884,3.2076,-1.4734;1.864,3.2037,.1613;3.3801,-1.4564,2.7807;3.5286,-2.8209,1.616;4.5255,-1.3569,1.3949;.3987,-.8296,-.407; 0.5745393 0.2577004 0.2318925 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= 385 385 385 385 385 MxSgAt= 41 MxSgA2= 41. 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 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= 385 385 385 385 385 MxSgAt= 41 MxSgA2= 41. 1 0.7529 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 C C C C H H H H H H H H C C C H H H H H H N B H C H C C O O O O C C H H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 14 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 0.00696 -0.00004 0.00585 0.04178 0.00057 0.00004 0.00018 0.00033 0.00022 0.00026 0.00032 0.00138 0.01057 -0.00665 0.00210 -0.00003 0.00107 0.01061 0.00756 -0.00040 -0.00014 0.00152 0.27858 0.00023 0.08116 -0.00126 -0.00426 -0.00496 0.00320 0.00083 0.00494 0.00025 -0.00016 -0.00005 -0.00000 0.00005 0.00008 0.00003 0.00003 -0.00001 -0.00562 7.82784 -0.04077 6.57764 46.96313 2.57003 0.18912 0.81700 1.47721 0.99246 1.14407 1.40858 6.18945 11.87720 -7.47375 2.35894 -0.15091 4.78580 47.44579 33.80675 -1.77969 -0.61358 0.49240 399.58488 1.04123 91.24018 -5.63019 -4.78353 -5.57895 -1.94022 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-0.006026017 -0.004274968 0.000528761 -0.000101946 0.000252768 -0.001184987 -0.002037069 0.000767136 0.000031104 -0.000191630 0.000239160 0.000010699 0.000009015 -0.000319170 0.000066612 0.000258807 0.000184246 0.000167415 -0.000455997 -0.000239671 0.000376152 0.000241003 -0.000031396 0.000181982 0.000177489 -0.000302089 -0.013939482 -0.008032506 0.033190840 0.033190840 0.006218677 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7531 0.7534 0.7538 0.7538 0.7536 0.7535 0.7535 0.7535 0.7536 0.7536 0.7536 0.7536 0.7536 0.7535 0.7535 0.7535 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 open 1 1 1 -850.725834101780 -850.725835434065 -0.000001332285 -850.725835519945 -0.000000085880 -850.725835522967 -0.000000003022 -850.725835523688 -0.000000000721 -850.725835523775 -0.000000000087 -850.725835523778 -0.000000000002 -850.725835524 7 0.7534 8.420887921173e+02 -4.878190680205e+03 1.736622649236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572557696 LenY= 1572409030 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7534 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C H H H H H H H H C C C H H H H H H N B H C H C C O O O O C C H H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 14 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 0.01156 -0.00072 0.00911 0.04841 0.00071 0.00005 0.00012 0.00021 0.00016 0.00024 0.00044 0.00191 0.01163 -0.01844 0.00215 0.00007 0.00115 0.01145 0.00861 -0.00044 -0.00015 -0.02011 0.17580 -0.00367 0.06953 -0.00139 -0.00356 -0.00337 0.00149 0.00415 0.00495 -0.00121 0.00038 0.00005 -0.00001 0.00006 0.00012 0.00001 0.00002 -0.00000 -0.00517 12.99968 -0.80760 10.24104 54.42004 3.17650 0.22333 0.53896 0.95501 0.69402 1.05958 1.96346 8.51687 13.07723 -20.72774 2.42055 0.32814 5.14702 51.16162 38.46393 -1.95770 -0.65216 -6.49882 252.16496 -16.40302 78.16864 -6.20413 -4.00539 -3.78390 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2.27358 2.27861 2.30164 2.33800 2.34127 2.36647 2.37514 2.39478 2.39838 2.40581 2.41836 2.42448 2.43347 2.47249 2.48273 2.48521 2.49741 2.50474 2.52299 2.56091 2.58105 2.58847 2.60557 2.61947 2.62829 2.65612 2.67152 2.72493 2.73532 2.73741 2.74389 2.74645 2.75153 2.75565 2.76821 2.77641 2.78367 2.80554 2.83341 2.84095 2.85375 2.89197 2.89240 2.89999 2.90806 2.94171 2.94339 2.96617 2.97245 2.99014 2.99626 3.01398 3.02788 3.03202 3.03724 3.05655 3.07810 3.08643 3.09691 3.11114 3.12611 3.13138 3.13996 3.16182 3.17077 3.18561 3.23087 3.26362 3.27849 3.30276 3.32654 3.34834 3.53827 3.54877 3.72369 3.73623 3.77204 3.78898 2-A. -1.38962818e+00 9.22315489e-01 3.12584151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5321 2.3443 0.7945 4.3131 -94.5513 -108.5010 -110.7312 8.1501 8.1042 -0.0531 10.0432 -3.9065 -6.1367 8.1501 8.1042 -0.0531 -21.0417 28.2971 -8.0400 16.4247 30.8591 26.8465 13.9650 -3.0055 8.2586 -25.5523 -4113.3338 -1525.6078 -1007.9120 99.7673 128.1587 64.5454 -29.8713 28.0276 -5.0124 -945.7508 -844.9882 -438.2806 -76.8884 36.2409 -14.4982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;33,34,25,27,28,29,31,30,32/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHCHC3C3O1OO1OCCHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s25;s25;s27;s27;s28;s28;s30;s32;s33;s33;s33;s34;s34;s34;s25;/rC:.8845,-.528,1.255;2.3079,-.4968,.6935;2.1299,-.6524,-.8359;.6278,-.8343,-1.0331;.5904,-1.5521,1.5415;.7212,.1415,2.1085;2.7889,.4612,.93;2.9197,-1.2959,1.1343;2.4687,.2547,-1.3542;2.687,-1.5044,-1.2488;.2383,-.4423,-1.9809;.3442,-1.898,-.9419;-1.4169,-.4145,.3153;-1.494,1.883,-.4385;-2.1832,.5191,-.6112;-1.6542,-.1835,1.3654;-1.5974,-1.4892,.1465;-1.9561,2.4358,.4014;-1.6333,2.527,-1.3241;-3.2551,.5148,-.358;-2.0915,.1646,-1.6499;.0251,-.1014,.122;.0387,1.5144,-.124;.7705,2.102,.6483;.7024,2.3631,-3.2239;1.5549,1.9009,-3.7377;-.5608,1.7467,-3.7517;.8104,3.8594,-3.3241;-.7803,.5584,-3.724;-1.4271,2.632,-4.2421;1.5658,4.457,-4.045;-.0238,4.4614,-2.4706;-2.6772,2.1242,-4.677;-.0284,5.8763,-2.4859;-3.2295,2.9787,-5.0827;-2.5417,1.3542,-5.4494;-3.2283,1.6855,-3.8321;-.7495,6.1891,-1.7226;.9692,6.2751,-2.2511;-.3318,6.2556,-3.4729;.7359,2.0577,-2.1339; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 117 C1[X(C12H23BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;33,34,25,27,28,29,31,30,32/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHCHC3C3O1OO1OCCHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s25;s25;s27;s27;s28;s28;s30;s32;s33;s33;s33;s34;s34;s34;s25;/rC:.8845,-.528,1.255;2.3079,-.4968,.6935;2.1299,-.6524,-.8359;.6278,-.8343,-1.0331;.5904,-1.5521,1.5415;.7212,.1415,2.1085;2.7889,.4612,.93;2.9197,-1.2959,1.1343;2.4687,.2547,-1.3542;2.687,-1.5044,-1.2488;.2383,-.4423,-1.9809;.3442,-1.898,-.9419;-1.4169,-.4145,.3153;-1.494,1.883,-.4385;-2.1832,.5191,-.6112;-1.6542,-.1835,1.3654;-1.5974,-1.4892,.1465;-1.9561,2.4358,.4014;-1.6333,2.527,-1.3241;-3.2551,.5148,-.358;-2.0915,.1646,-1.6499;.0251,-.1014,.122;.0387,1.5144,-.124;.7705,2.102,.6483;.7024,2.3631,-3.2239;1.5549,1.9009,-3.7377;-.5608,1.7467,-3.7517;.8104,3.8594,-3.3241;-.7803,.5584,-3.724;-1.4271,2.632,-4.2421;1.5658,4.457,-4.045;-.0238,4.4614,-2.4706;-2.6772,2.1242,-4.677;-.0284,5.8763,-2.4859;-3.2295,2.9787,-5.0827;-2.5417,1.3542,-5.4494;-3.2283,1.6855,-3.8321;-.7495,6.1891,-1.7226;.9692,6.2751,-2.2511;-.3318,6.2556,-3.4729;.7359,2.0577,-2.1339; coments 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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 14 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 2 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9N_2COOMe_add1.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 1 1 1 1 2 2 2 3 3 3 4 4 4 9 9 13 13 13 13 14 14 14 14 15 15 22 23 23 25 25 25 25 27 27 28 28 30 32 33 33 33 34 34 34 2 5 6 22 3 7 8 4 9 10 11 12 22 26 41 15 16 17 22 15 18 19 23 20 21 23 24 41 26 27 28 41 29 30 31 32 33 34 35 36 37 38 39 40 1.5304 1.1033 1.097 1.4847 1.5476 1.0977 1.0987 1.5258 1.0983 1.0985 1.0972 1.1046 1.4949 3.0374 2.6194 1.5222 1.1011 1.1028 1.4882 1.5379 1.1066 1.1038 1.6074 1.1014 1.1014 1.6345 1.2155 2.1956 1.0975 1.5014 1.5036 1.1325 1.2088 1.3321 1.2031 1.3367 1.4177 1.415 1.0954 1.099 1.1 1.0956 1.0996 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A84 A85 A86 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 3 3 26 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 26 26 26 27 27 28 9 25 25 29 25 25 31 27 28 30 30 30 35 35 36 32 32 32 38 38 39 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 27 27 27 28 28 28 30 32 33 33 33 33 33 33 34 34 34 34 34 34 41 41 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 26 41 41 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 41 24 41 41 27 28 41 28 41 41 25 29 30 30 31 32 32 33 34 35 36 37 36 37 37 38 39 40 39 40 40 23 25 111.2317 114.3003 104.6254 108.9512 108.0909 109.4004 104.6897 110.2616 110.8425 110.5539 112.79 107.7164 104.6511 110.357 113.0243 109.9407 110.9925 107.8646 114.7465 110.908 103.8052 108.9169 110.4378 107.7441 136.485 120.3285 36.33 110.078 114.97 106.2429 108.3657 106.7733 110.1082 109.944 111.7645 104.2363 105.3528 111.3624 114.2717 104.4759 110.3437 109.5558 114.4439 110.7352 107.2484 102.4383 113.6606 113.2109 112.8241 111.4081 103.6257 104.3708 125.9827 93.8397 112.7876 112.6468 105.7117 108.4288 109.3973 108.3092 116.4583 104.628 109.2882 95.4238 123.2505 113.8122 122.9337 125.4036 111.1534 123.4167 116.6359 116.4531 106.188 110.964 110.4276 110.3874 110.0601 108.8004 106.2611 110.938 110.8183 110.1703 110.184 108.4688 76.5428 119.4469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 23 23 41 41 25 25 9 9 -1 -2 195.9897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.6436 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 4 4 10 10 3 3 3 11 11 11 12 12 12 3 41 3 3 26 26 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 22 24 27 28 41 26 26 28 28 41 41 26 26 27 27 41 41 26 27 28 25 29 25 31 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 28 28 30 30 30 32 32 32 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 26 26 41 41 41 41 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 41 41 41 30 30 32 32 33 33 33 34 34 34 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 12 22 11 12 22 26 41 26 41 26 41 1 13 23 1 13 23 1 13 23 25 25 23 25 23 25 14 20 21 14 20 21 14 20 21 1 4 23 1 4 23 1 4 23 13 20 21 13 20 21 13 20 21 22 24 41 22 24 41 22 24 41 14 24 41 14 24 41 14 24 41 9 9 9 9 9 9 29 30 29 30 29 30 31 32 31 32 31 32 9 9 9 33 33 34 34 35 36 37 38 39 40 92.5888 -148.4861 -29.3011 -143.514 -24.5889 94.5961 -23.8779 95.0472 -145.7678 41.9378 163.9651 -78.1472 -76.681 45.3463 163.234 164.8123 -73.1604 44.7273 -2.8535 115.3754 -123.7467 -121.581 -3.3521 117.5258 117.7514 -124.0197 -3.1418 148.9508 -87.1159 28.3405 30.439 154.3723 -90.1713 -88.819 35.1143 150.5707 -141.2295 -98.9085 -26.2937 16.0273 94.8598 137.1808 -43.6983 -166.2937 77.6322 -167.1738 70.2308 -45.8433 73.9775 -48.6179 -164.6921 74.6644 -4.1298 42.7103 -123.9332 171.2195 4.576 71.9122 -51.5594 -169.4189 -165.386 71.1424 -46.7171 -43.3347 -166.8064 75.3341 158.7959 -85.1301 35.5005 41.3266 157.4006 -81.9688 -76.1116 39.9624 160.593 -88.0731 32.7073 154.0627 155.302 -83.9175 37.4379 31.3889 152.1693 -86.4753 -10.0337 -142.8879 104.522 108.463 -24.3912 -136.9813 -132.3124 94.8334 -17.7567 -138.7427 1.2092 120.7826 106.4322 -113.6159 5.9575 -15.152 124.7998 -115.6267 -152.7149 -45.4051 78.1907 -107.0285 125.0037 5.9662 56.7038 -123.9719 -179.4575 -0.1331 -58.7123 120.612 12.1775 -166.0015 -111.1616 70.6594 130.6071 -47.5719 -7.9201 107.5793 -127.0265 -176.0168 3.31 -179.0733 2.7049 -177.5682 -57.5889 63.1401 -179.147 -59.3995 61.1552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00069 0.00117 0.00193 0.00227 0.00265 0.00278 0.00392 0.00474 0.00500 0.00639 0.00820 0.01221 0.01333 0.01559 0.01722 0.01823 0.01939 0.02013 0.02200 0.02443 0.02634 0.02805 0.03256 0.03597 0.03780 0.03826 0.03929 0.03999 0.04030 0.04043 0.04106 0.04165 0.04299 0.04605 0.04770 0.05066 0.05081 0.05290 0.05410 0.05602 0.06073 0.06224 0.06448 0.06630 0.06883 0.07088 0.07294 0.07547 0.07970 0.08205 0.08212 0.08365 0.08422 0.08444 0.08915 0.09774 0.10012 0.10089 0.11402 0.13300 0.13397 0.14049 0.15214 0.16031 0.18049 0.18934 0.18949 0.19056 0.19076 0.20433 0.20641 0.21743 0.22263 0.22961 0.23219 0.24199 0.24934 0.25303 0.25471 0.25546 0.25956 0.27058 0.27201 0.27790 0.28718 0.30031 0.30948 0.31615 0.32383 0.32564 0.33056 0.33512 0.33567 0.33728 0.33935 0.34264 0.34417 0.34452 0.34466 0.34557 0.34655 0.34750 0.34801 0.34889 0.35253 0.35306 0.35507 0.35641 0.36109 0.38348 0.40325 0.40430 0.49169 0.50097 0.90645 0.94120 Angle between quadratic step and forces= 69.00 degrees. 1 2 0.00079589 0.00000047 0.00000022 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.89211 2.08499 2.07299 2.80574 2.92448 2.07442 2.07621 2.88344 2.07548 2.07584 2.07332 2.08744 2.82495 5.73994 4.94996 2.87649 2.08084 2.08392 2.81224 2.90613 2.09119 2.08596 3.03754 2.08134 2.08138 3.08870 2.29688 4.14909 2.07389 2.83721 2.84135 2.14014 2.28426 2.51734 2.27349 2.52597 2.67910 2.67388 2.06996 2.07687 2.07867 2.07047 2.07803 2.07873 1.94136 1.99492 1.82606 1.90156 1.88654 1.90940 1.82718 1.92443 1.93457 1.92953 1.96856 1.88001 1.82651 1.92609 1.97265 1.91883 1.93718 1.88259 2.00270 1.93571 1.81174 1.90096 1.92750 1.88049 2.38211 2.10013 0.63408 1.92122 2.00661 1.85429 1.89134 1.86355 1.92175 1.91889 1.95066 1.81927 1.83875 1.94364 1.99442 1.82345 1.92586 1.91211 1.99742 1.93269 1.87184 1.78789 1.98375 1.97590 1.96915 1.94444 1.80861 1.82161 2.19881 1.63781 1.96851 1.96606 1.84502 1.89244 1.90934 1.89035 2.03258 1.82610 1.90744 1.66546 2.15113 1.98640 2.14560 2.18871 1.93999 2.15403 2.03568 2.03249 1.85333 1.93669 1.92733 1.92662 1.92091 1.89893 1.85461 1.93623 1.93414 1.92283 1.92307 1.89314 1.33592 2.08474 3.42067 2.90848 1.61598 -2.59157 -0.51140 -2.50479 -0.42916 1.65101 -0.41675 1.65889 -2.54413 0.73195 2.86173 -1.36393 -1.33834 0.79144 2.84897 2.87652 -1.27689 0.78064 -0.04980 2.01368 -2.15979 -2.12199 -0.05850 2.05121 2.05515 -2.16455 -0.05483 2.59968 -1.52046 0.49464 0.53126 2.69431 -1.57379 -1.55018 0.61286 2.62795 -2.46492 -1.72628 -0.45891 0.27973 1.65562 2.39426 -0.76268 -2.90237 1.35494 -2.91773 1.22576 -0.80012 1.29115 -0.84854 -2.87442 1.30314 -0.07208 0.74544 -2.16304 2.98834 0.07987 1.25511 -0.89988 -2.95692 -2.88653 1.24167 -0.81537 -0.75633 -2.91132 1.31483 2.77151 -1.48580 0.61960 0.72129 2.74716 -1.43063 -1.32840 0.69748 2.80288 -1.53717 0.57085 2.68890 2.71053 -1.46464 0.65341 0.54784 2.65586 -1.50928 -0.17512 -2.49386 1.82425 1.89304 -0.42571 -2.39077 -2.30929 1.65515 -0.30991 -2.42152 0.02110 2.10805 1.85759 -1.98297 0.10398 -0.26445 2.17817 -2.01807 -2.66538 -0.79247 1.36469 -1.86800 2.18173 0.10413 0.98967 -2.16372 -3.13212 -0.00232 -1.02472 2.10508 0.21254 -2.89727 -1.94014 1.23324 2.27952 -0.83029 -0.13823 1.87761 -2.21703 -3.07207 0.05777 -3.12542 0.04721 -3.09915 -1.00512 1.10200 -3.12671 -1.03672 1.06736 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00060 -0.00016 0.00017 0.00062 -0.00013 0.00012 0.00057 -0.00019 -0.00023 -0.00068 -0.00077 -0.00018 -0.00063 -0.00072 -0.00018 -0.00062 -0.00072 0.00013 0.00027 0.00003 -0.00050 -0.00043 -0.00049 0.00056 0.00055 0.00050 0.00049 0.00043 0.00042 -0.00013 -0.00004 -0.00012 -0.00004 0.00000 0.00009 0.00053 0.00062 0.00051 0.00020 0.00019 -0.00001 0.00007 -0.00036 -0.00037 -0.00037 -0.00007 -0.00007 -0.00007 2.89213 2.08499 2.07299 2.80572 2.92449 2.07441 2.07621 2.88342 2.07549 2.07584 2.07332 2.08745 2.82490 5.73736 4.94493 2.87651 2.08084 2.08392 2.81220 2.90611 2.09118 2.08596 3.03753 2.08134 2.08139 3.08885 2.29686 4.14813 2.07388 2.83722 2.84134 2.14024 2.28428 2.51733 2.27350 2.52595 2.67911 2.67388 2.06996 2.07687 2.07867 2.07047 2.07803 2.07872 1.94136 1.99492 1.82604 1.90155 1.88654 1.90942 1.82717 1.92443 1.93457 1.92953 1.96856 1.88001 1.82648 1.92607 1.97268 1.91872 1.93724 1.88266 2.00269 1.93574 1.81167 1.90096 1.92754 1.88051 2.38262 2.10070 0.63449 1.92124 2.00658 1.85427 1.89134 1.86356 1.92176 1.91890 1.95071 1.81932 1.83879 1.94360 1.99431 1.82345 1.92586 1.91211 1.99743 1.93269 1.87183 1.78787 1.98383 1.97585 1.96916 1.94443 1.80860 1.82156 2.19859 1.63845 1.96842 1.96559 1.84526 1.89250 1.90930 1.89047 2.03251 1.82603 1.90746 1.66458 2.15113 1.98641 2.14558 2.18868 1.94001 2.15403 2.03568 2.03248 1.85332 1.93668 1.92731 1.92662 1.92092 1.89894 1.85459 1.93623 1.93414 1.92284 1.92309 1.89314 1.33666 2.08517 3.42183 2.90899 1.61617 -2.59139 -0.51120 -2.50461 -0.42898 1.65120 -0.41655 1.65908 -2.54392 0.73197 2.86180 -1.36385 -1.33831 0.79152 2.84905 2.87655 -1.27681 0.78072 -0.05013 2.01320 -2.16018 -2.12231 -0.05899 2.05082 2.05482 -2.16504 -0.05523 2.60001 -1.52011 0.49497 0.53168 2.69475 -1.57335 -1.54981 0.61326 2.62835 -2.46603 -1.72640 -0.46013 0.27950 1.65443 2.39406 -0.76291 -2.90270 1.35463 -2.91792 1.22547 -0.80038 1.29092 -0.84887 -2.87472 1.30441 -0.07177 0.74561 -2.16338 2.98854 0.07955 1.25509 -0.89990 -2.95693 -2.88655 1.24164 -0.81539 -0.75637 -2.91136 1.31479 2.77161 -1.48566 0.61973 0.72136 2.74728 -1.43052 -1.32833 0.69759 2.80297 -1.53723 0.57079 2.68883 2.71038 -1.46478 0.65326 0.54776 2.65578 -1.50936 -0.17497 -2.49327 1.82410 1.89321 -0.42509 -2.39091 -2.30917 1.65572 -0.31010 -2.42175 0.02042 2.10728 1.85742 -1.98360 0.10326 -0.26463 2.17754 -2.01878 -2.66524 -0.79220 1.36471 -1.86850 2.18130 0.10364 0.99023 -2.16317 -3.13162 -0.00183 -1.02429 2.10549 0.21241 -2.89731 -1.94026 1.23320 2.27953 -0.83020 -0.13770 1.87824 -2.21653 -3.07187 0.05796 -3.12543 0.04728 -3.09951 -1.00549 1.10164 -3.12677 -1.03679 1.06729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.002717 0.000796 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.017722e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 367 A 367 611 385 70 69 1448.7894751815 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0360718530 0.000000 1.530437 0.000000 2.436886 1.547570 0.000000 2.322772 2.432637 1.525850 0.000000 1.103328 2.186909 2.971772 2.673049 0.000000 1.096981 2.219768 3.359243 3.291004 1.790765 0.000000 2.170450 1.097734 2.189261 3.194117 3.043149 2.401409 0.000000 2.178502 1.098683 2.217952 3.187958 2.378407 2.801511 1.773739 0.000000 3.151239 2.187183 1.098297 2.162765 3.895826 3.880377 2.315818 2.966541 0.000000 3.235929 2.220686 1.098487 2.176195 3.490490 4.224322 2.936151 2.403433 1.775709 0.000000 3.300959 3.382131 2.221156 1.097154 3.709847 4.159029 3.974359 4.197955 2.419307 2.767759 0.000000 2.644855 2.914457 2.179776 1.104628 2.519413 3.688708 3.878971 3.362446 3.052412 2.395396 1.791582 0.000000 2.488484 3.744837 3.736528 2.485012 2.612859 2.845352 4.339749 4.500352 4.281637 4.525070 2.830699 2.623494 0.000000 3.786571 4.625878 4.440590 3.498458 4.479360 3.798269 4.715642 5.662042 4.380914 5.441659 3.284319 4.234138 2.419156 0.000000 3.740306 4.785788 4.475007 3.148240 4.076330 3.996801 5.205779 5.690292 4.718209 5.312236 2.943451 3.512716 1.522172 1.537855 0.000000 2.564403 4.030878 4.402890 3.374065 2.634856 2.510022 4.510728 4.712865 4.958494 5.236908 3.853125 3.500987 1.101133 2.747731 2.163405 0.000000 2.883189 4.066406 3.944419 2.602353 2.595482 3.447366 4.863936 4.627859 4.671867 4.505958 2.998632 2.263121 1.102761 3.424082 2.224928 1.787112 0.000000 4.193081 5.183322 5.269118 4.407718 4.866997 3.917368 5.166581 6.183468 5.236229 6.309263 4.332922 5.086976 2.902073 1.106609 2.179578 2.807306 3.949536 0.000000 4.724865 5.361599 4.950645 4.061486 5.458517 4.797597 5.376268 6.433287 4.689385 5.909574 3.570856 4.861791 3.374399 1.103844 2.200534 3.818463 4.277111 1.757806 0.000000 4.563516 5.751132 5.530722 4.165662 4.761078 4.693994 6.179935 6.605499 5.815592 6.338698 3.969047 4.372311 2.166972 2.231561 1.101398 2.453686 2.649189 2.440124 2.759069 0.000000 4.216078 5.028299 4.376136 2.961930 4.508311 4.694426 5.528336 5.915782 4.570613 5.077481 2.430171 3.269272 2.156965 2.185754 1.101420 3.066729 2.491253 3.063440 2.428403 1.773586 0.000000 1.484733 2.386245 2.377293 1.494898 2.106926 2.118919 2.933962 3.290902 2.876986 3.306560 2.141005 2.112214 1.488173 2.561123 2.408089 2.091160 2.135214 3.231158 3.427792 3.371870 2.773160 0.000000 2.605527 3.140470 3.094390 2.586486 3.532967 2.708331 3.127947 4.216760 3.000858 4.170370 2.704916 3.522303 2.456050 1.607395 2.482846 2.822629 3.430969 2.259243 2.293667 3.450031 2.947542 1.634470 0.000000 2.701558 3.019844 3.411434 3.386656 3.766053 2.445138 2.616434 4.049806 3.210376 4.503132 3.697234 4.325571 3.350879 2.521276 3.579956 3.408420 4.330794 2.758030 3.138292 4.442659 4.150480 2.384896 1.215456 0.000000 5.334082 5.109056 4.102887 3.876626 6.168477 5.776746 5.022520 6.107208 3.325759 4.774651 3.103303 4.846889 4.973115 3.579554 4.307337 5.753315 5.611486 4.496226 3.015243 5.224077 3.887987 4.210384 3.281773 3.881559 0.000000 5.592568 5.094289 3.907796 3.956736 6.381518 6.161954 5.038195 5.984863 3.037447 4.367242 3.211001 4.869703 5.533486 4.492354 5.065387 6.378527 6.042963 5.454003 4.047526 6.039850 4.546422 4.609455 3.937932 4.460136 1.097456 0.000000 5.686021 5.746537 4.636595 3.932593 6.342351 6.209879 5.898451 6.726368 4.141473 5.232890 2.926786 4.690190 4.684427 3.444821 3.741927 5.577295 5.171239 4.435093 2.766295 4.504848 3.043591 4.331777 3.684203 4.610676 1.501385 2.121398 0.000000 6.342177 6.112266 5.318735 5.226149 7.280562 6.583637 5.793068 7.134634 4.429927 6.049727 4.542692 6.248164 6.039173 4.188444 5.242038 6.664142 6.815422 4.853827 3.427366 6.042505 4.987508 5.308481 4.041644 4.343890 1.503577 2.135699 2.554701 0.000000 5.361210 5.492238 4.275122 3.341142 5.835938 6.037092 5.865884 6.382075 4.032842 4.733324 2.253262 3.877908 4.203242 3.613652 3.414549 5.216911 4.454313 4.682535 3.219113 4.178035 2.485129 3.984408 3.813719 4.889230 2.388610 2.693683 1.208778 3.686074 0.000000 6.748890 6.935364 5.919611 5.151238 7.417993 7.151786 7.016948 7.951578 5.400743 6.557100 4.163833 5.877852 5.481841 3.877253 4.268448 6.278760 6.022696 4.677688 2.927195 4.786451 3.639872 5.350265 4.511753 5.387565 2.375641 3.111449 1.332117 2.712123 2.233057 0.000000 7.307826 6.895186 6.059917 6.160245 8.262507 7.563243 6.497136 7.858316 5.070965 6.679383 5.479557 7.176826 7.186031 5.384646 6.430599 7.821434 7.932927 6.021582 4.621914 7.237061 6.126694 6.365222 5.134647 5.310800 2.409166 2.574510 3.457450 1.203080 4.561410 3.510943 0.000000 6.292856 6.327100 5.784674 5.525913 7.255123 6.339207 5.956292 7.403094 5.015525 6.665788 4.935088 6.550914 5.785862 3.597138 4.864405 6.240893 6.688454 4.010697 2.765314 5.520876 4.838557 5.248169 3.767665 3.990607 2.344785 3.264103 3.049466 1.336687 4.168601 2.907636 2.237279 0.000000 7.410056 7.782219 6.750717 5.740530 7.928534 7.843676 8.005160 8.763139 6.404359 7.327656 4.728181 6.265572 5.740702 4.407180 4.398994 6.548467 6.122762 5.138808 3.534707 4.645138 3.653201 5.940177 5.336417 6.343945 3.686523 4.340874 2.340473 4.123715 2.637832 1.417717 4.883115 4.167945 0.000000 7.472843 7.495527 7.071435 6.897340 8.472552 7.386411 6.994924 8.557855 6.254486 7.961078 6.344357 7.934874 7.024842 4.720876 6.071042 7.361885 7.977591 4.887760 3.891450 6.609487 6.130162 6.522025 4.960762 4.970540 3.663541 4.458446 4.351909 2.339637 5.511686 3.945413 2.643184 1.414958 5.088807 0.000000 8.330021 8.723898 7.742355 6.768839 8.888181 8.681675 8.871981 9.733200 7.334231 8.354808 5.774934 7.327994 6.628519 5.077560 5.209519 7.352502 7.068960 5.656151 4.108447 5.328604 4.582357 6.867908 6.116673 7.043629 4.392507 5.085414 3.226646 4.493257 3.701701 2.018825 5.124184 4.392987 1.095376 5.038549 0.000000 7.760915 8.042423 6.865533 5.859992 8.193279 8.321053 8.361242 8.955158 6.563793 7.290892 4.794417 6.262831 6.133954 5.146569 4.922894 7.042341 6.347539 5.978743 4.383993 5.209231 4.006751 6.304605 5.919800 6.979397 4.061398 4.473374 2.638235 4.693581 2.590948 2.081522 5.335841 4.986800 1.099035 5.962271 1.801802 0.000000 6.906081 7.476163 6.569163 5.390136 7.344385 7.298857 7.770691 8.446954 6.375154 7.200034 4.468971 5.827291 4.989160 3.816229 3.581502 5.743257 5.344865 4.483757 3.089090 3.666110 2.892617 5.423316 4.944922 6.019775 4.034799 4.789025 2.669419 4.614676 2.697185 2.075685 5.541662 4.452923 1.099985 5.441953 1.798997 1.788030 0.000000 7.526996 7.738587 7.475520 7.190263 8.507379 7.308491 7.236387 8.811866 6.760860 8.439409 6.709491 8.197916 6.942978 4.554734 5.953085 7.138908 7.947826 4.478245 3.788200 6.351160 6.172539 6.600932 5.002912 4.963391 4.358907 5.268712 4.887426 3.228798 5.975863 4.411308 3.708616 2.017613 5.382166 1.095648 5.267544 6.362131 5.556652 0.000000 7.653888 7.504705 7.165215 7.221000 8.705847 7.529205 6.872548 8.519645 6.268804 8.029678 6.762401 8.300790 7.551775 5.351925 6.764451 7.853305 8.521702 5.507572 4.656181 7.389766 6.860522 6.868911 5.296613 5.085256 4.039953 4.656873 5.009833 2.647988 6.157161 4.793552 2.622832 2.079278 6.034171 1.099648 6.042609 6.838883 6.417371 1.800152 0.000000 8.357643 8.361908 7.793265 7.559109 9.324955 8.345272 7.918306 9.424597 6.952887 8.618471 6.885710 8.564104 7.747087 5.447761 6.672669 8.162103 8.641963 5.677998 4.495955 7.155744 6.596967 7.311762 5.816447 5.954069 4.035292 4.753268 4.523304 2.658686 5.720390 3.862918 2.676430 2.078099 4.901012 1.100014 4.661181 5.728371 5.422625 1.800603 1.784839 0.000000 4.265282 4.121967 3.312547 3.096286 5.153648 4.655109 4.018842 5.166838 2.619408 4.156811 2.553634 4.149897 4.091976 2.806610 3.634106 4.793800 4.819217 3.717170 2.547330 4.632689 3.436867 3.202463 2.195602 2.782684 1.132514 1.807731 2.096559 2.160621 2.659965 3.074546 3.177674 2.543302 4.256907 3.910197 5.026758 4.714929 4.328677 4.409471 4.225419 4.533798 0.000000 C12H23BNO4(2) 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 0 232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;33,34,25,27,28,29,31,30,32/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHCHC3C3O1OO1OCCHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s25;s25;s27;s27;s28;s28;s30;s32;s33;s33;s33;s34;s34;s34;s25;/rC:-3.7656,-.7809,.5141;-3.5898,-1.8592,-.5576;-2.6618,-1.2141,-1.6148;-2.4325,.2078,-1.1108;-4.6602,-.1654,.3186;-3.8164,-1.1675,1.5395;-3.1193,-2.7518,-.1251;-4.5616,-2.1609,-.9718;-1.7059,-1.7528,-1.6637;-3.0976,-1.2088,-2.623;-1.4566,.6358,-1.3721;-3.2281,.8857,-1.468;-2.7042,1.4053,1.0496;-.51,.6874,1.7725;-1.2879,1.9163,1.2729;-3.1951,1.217,2.0171;-3.3514,2.0718,.4555;-.5911,.6112,2.8735;.5705,.7745,1.5643;-1.2937,2.7672,1.9722;-.8725,2.2797,.3197;-2.5691,.0867,.3729;-1.2248,-.5553,1.0454;-1.4197,-1.6518,1.5322;1.3506,-.6299,-.9873;1.2215,-1.0185,-2.0055;1.4442,.8668,-1.0587;2.496,-1.3418,-.3226;.5894,1.5613,-1.5571;2.5513,1.3634,-.5089;3.2953,-2.0478,-.8795;2.4994,-1.1238,.9962;2.6607,2.7762,-.4651;3.5462,-1.7275,1.7322;3.6407,2.9931,-.0266;2.5884,3.2076,-1.4734;1.864,3.2037,.1613;3.3801,-1.4564,2.7807;3.5286,-2.8209,1.616;4.5255,-1.3569,1.3949;.3987,-.8296,-.407; 0.5745393 0.2577004 0.2318925 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 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= 385 385 385 385 385 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -850.725835523799 -850.725835524 1 0.7534 8.420887889816e+02 -4.878190682519e+03 1.736622654685e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572557696 LenY= 1572409030 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7534 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12401 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 1.31D+02 3.23D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 1.47D+01 8.22D-01. 123 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 3.71D-01 7.43D-02. 123 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 5.37D-03 6.25D-03. 123 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 5.81D-05 7.75D-04. 123 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 5.41D-07 7.18D-05. 122 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 5.12D-09 5.28D-06. 53 vectors produced by pass 7 Test12= 4.14D-14 1.00D-09 XBig12= 3.85D-11 3.89D-07. 3 vectors produced by pass 8 Test12= 4.14D-14 1.00D-09 XBig12= 4.10D-13 3.62D-08. 3 vectors produced by pass 9 Test12= 4.14D-14 1.00D-09 XBig12= 4.85D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 919 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.35 Bohr**3. 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AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;33,34,25,27,28,29,31,30,32/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHCHC3C3O1OO1OCCHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s25;s25;s27;s27;s28;s28;s30;s32;s33;s33;s33;s34;s34;s34;s25;/rC:.8845,-.528,1.255;2.3079,-.4968,.6935;2.1299,-.6524,-.8359;.6278,-.8343,-1.0331;.5904,-1.5521,1.5415;.7212,.1415,2.1085;2.7889,.4612,.93;2.9197,-1.2959,1.1343;2.4687,.2547,-1.3542;2.687,-1.5044,-1.2488;.2383,-.4423,-1.9809;.3442,-1.898,-.9419;-1.4169,-.4145,.3153;-1.494,1.883,-.4385;-2.1832,.5191,-.6112;-1.6542,-.1835,1.3654;-1.5974,-1.4892,.1465;-1.9561,2.4358,.4014;-1.6333,2.527,-1.3241;-3.2551,.5148,-.358;-2.0915,.1646,-1.6499;.0251,-.1014,.122;.0387,1.5144,-.124;.7705,2.102,.6483;.7024,2.3631,-3.2239;1.5549,1.9009,-3.7377;-.5608,1.7467,-3.7517;.8104,3.8594,-3.3241;-.7803,.5584,-3.724;-1.4271,2.632,-4.2421;1.5658,4.457,-4.045;-.0238,4.4614,-2.4706;-2.6772,2.1242,-4.677;-.0284,5.8763,-2.4859;-3.2295,2.9787,-5.0827;-2.5417,1.3542,-5.4494;-3.2283,1.6855,-3.8321;-.7495,6.1891,-1.7226;.9692,6.2751,-2.2511;-.3318,6.2556,-3.4729;.7359,2.0577,-2.1339; Gaussian 16 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 117 C1[X(C12H23BNO4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;33,34,25,27,28,29,31,30,32/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHCHC3C3O1OO1OCCHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s25;s25;s27;s27;s28;s28;s30;s32;s33;s33;s33;s34;s34;s34;s25;/rC:.8845,-.528,1.255;2.3079,-.4968,.6935;2.1299,-.6524,-.8359;.6278,-.8343,-1.0331;.5904,-1.5521,1.5415;.7212,.1415,2.1085;2.7889,.4612,.93;2.9197,-1.2959,1.1343;2.4687,.2547,-1.3542;2.687,-1.5044,-1.2488;.2383,-.4423,-1.9809;.3442,-1.898,-.9419;-1.4169,-.4145,.3153;-1.494,1.883,-.4385;-2.1832,.5191,-.6112;-1.6542,-.1835,1.3654;-1.5974,-1.4892,.1465;-1.9561,2.4358,.4014;-1.6333,2.527,-1.3241;-3.2551,.5148,-.358;-2.0915,.1646,-1.6499;.0251,-.1014,.122;.0387,1.5144,-.124;.7705,2.102,.6483;.7024,2.3631,-3.2239;1.5549,1.9009,-3.7377;-.5608,1.7467,-3.7517;.8104,3.8594,-3.3241;-.7803,.5584,-3.724;-1.4271,2.632,-4.2421;1.5658,4.457,-4.045;-.0238,4.4614,-2.4706;-2.6772,2.1242,-4.677;-.0284,5.8763,-2.4859;-3.2295,2.9787,-5.0827;-2.5417,1.3542,-5.4494;-3.2283,1.6855,-3.8321;-.7495,6.1891,-1.7226;.9692,6.2751,-2.2511;-.3318,6.2556,-3.4729;.7359,2.0577,-2.1339; chk=9N_2COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 14 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 2 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9N_2COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 993 A 880 A 880 1309 993 70 69 1448.7894751815 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0360718530 0.000000 1.530437 0.000000 2.436886 1.547570 0.000000 2.322772 2.432637 1.525850 0.000000 1.103328 2.186909 2.971772 2.673049 0.000000 1.096981 2.219768 3.359243 3.291004 1.790765 0.000000 2.170450 1.097734 2.189261 3.194117 3.043149 2.401409 0.000000 2.178502 1.098683 2.217952 3.187958 2.378407 2.801511 1.773739 0.000000 3.151239 2.187183 1.098297 2.162765 3.895826 3.880377 2.315818 2.966541 0.000000 3.235929 2.220686 1.098487 2.176195 3.490490 4.224322 2.936151 2.403433 1.775709 0.000000 3.300959 3.382131 2.221156 1.097154 3.709847 4.159029 3.974359 4.197955 2.419307 2.767759 0.000000 2.644855 2.914457 2.179776 1.104628 2.519413 3.688708 3.878971 3.362446 3.052412 2.395396 1.791582 0.000000 2.488484 3.744837 3.736528 2.485012 2.612859 2.845352 4.339749 4.500352 4.281637 4.525070 2.830699 2.623494 0.000000 3.786571 4.625878 4.440590 3.498458 4.479360 3.798269 4.715642 5.662042 4.380914 5.441659 3.284319 4.234138 2.419156 0.000000 3.740306 4.785788 4.475007 3.148240 4.076330 3.996801 5.205779 5.690292 4.718209 5.312236 2.943451 3.512716 1.522172 1.537855 0.000000 2.564403 4.030878 4.402890 3.374065 2.634856 2.510022 4.510728 4.712865 4.958494 5.236908 3.853125 3.500987 1.101133 2.747731 2.163405 0.000000 2.883189 4.066406 3.944419 2.602353 2.595482 3.447366 4.863936 4.627859 4.671867 4.505958 2.998632 2.263121 1.102761 3.424082 2.224928 1.787112 0.000000 4.193081 5.183322 5.269118 4.407718 4.866997 3.917368 5.166581 6.183468 5.236229 6.309263 4.332922 5.086976 2.902073 1.106609 2.179578 2.807306 3.949536 0.000000 4.724865 5.361599 4.950645 4.061486 5.458517 4.797597 5.376268 6.433287 4.689385 5.909574 3.570856 4.861791 3.374399 1.103844 2.200534 3.818463 4.277111 1.757806 0.000000 4.563516 5.751132 5.530722 4.165662 4.761078 4.693994 6.179935 6.605499 5.815592 6.338698 3.969047 4.372311 2.166972 2.231561 1.101398 2.453686 2.649189 2.440124 2.759069 0.000000 4.216078 5.028299 4.376136 2.961930 4.508311 4.694426 5.528336 5.915782 4.570613 5.077481 2.430171 3.269272 2.156965 2.185754 1.101420 3.066729 2.491253 3.063440 2.428403 1.773586 0.000000 1.484733 2.386245 2.377293 1.494898 2.106926 2.118919 2.933962 3.290902 2.876986 3.306560 2.141005 2.112214 1.488173 2.561123 2.408089 2.091160 2.135214 3.231158 3.427792 3.371870 2.773160 0.000000 2.605527 3.140470 3.094390 2.586486 3.532967 2.708331 3.127947 4.216760 3.000858 4.170370 2.704916 3.522303 2.456050 1.607395 2.482846 2.822629 3.430969 2.259243 2.293667 3.450031 2.947542 1.634470 0.000000 2.701558 3.019844 3.411434 3.386656 3.766053 2.445138 2.616434 4.049806 3.210376 4.503132 3.697234 4.325571 3.350879 2.521276 3.579956 3.408420 4.330794 2.758030 3.138292 4.442659 4.150480 2.384896 1.215456 0.000000 5.334082 5.109056 4.102887 3.876626 6.168477 5.776746 5.022520 6.107208 3.325759 4.774651 3.103303 4.846889 4.973115 3.579554 4.307337 5.753315 5.611486 4.496226 3.015243 5.224077 3.887987 4.210384 3.281773 3.881559 0.000000 5.592568 5.094289 3.907796 3.956736 6.381518 6.161954 5.038195 5.984863 3.037447 4.367242 3.211001 4.869703 5.533486 4.492354 5.065387 6.378527 6.042963 5.454003 4.047526 6.039850 4.546422 4.609455 3.937932 4.460136 1.097456 0.000000 5.686021 5.746537 4.636595 3.932593 6.342351 6.209879 5.898451 6.726368 4.141473 5.232890 2.926786 4.690190 4.684427 3.444821 3.741927 5.577295 5.171239 4.435093 2.766295 4.504848 3.043591 4.331777 3.684203 4.610676 1.501385 2.121398 0.000000 6.342177 6.112266 5.318735 5.226149 7.280562 6.583637 5.793068 7.134634 4.429927 6.049727 4.542692 6.248164 6.039173 4.188444 5.242038 6.664142 6.815422 4.853827 3.427366 6.042505 4.987508 5.308481 4.041644 4.343890 1.503577 2.135699 2.554701 0.000000 5.361210 5.492238 4.275122 3.341142 5.835938 6.037092 5.865884 6.382075 4.032842 4.733324 2.253262 3.877908 4.203242 3.613652 3.414549 5.216911 4.454313 4.682535 3.219113 4.178035 2.485129 3.984408 3.813719 4.889230 2.388610 2.693683 1.208778 3.686074 0.000000 6.748890 6.935364 5.919611 5.151238 7.417993 7.151786 7.016948 7.951578 5.400743 6.557100 4.163833 5.877852 5.481841 3.877253 4.268448 6.278760 6.022696 4.677688 2.927195 4.786451 3.639872 5.350265 4.511753 5.387565 2.375641 3.111449 1.332117 2.712123 2.233057 0.000000 7.307826 6.895186 6.059917 6.160245 8.262507 7.563243 6.497136 7.858316 5.070965 6.679383 5.479557 7.176826 7.186031 5.384646 6.430599 7.821434 7.932927 6.021582 4.621914 7.237061 6.126694 6.365222 5.134647 5.310800 2.409166 2.574510 3.457450 1.203080 4.561410 3.510943 0.000000 6.292856 6.327100 5.784674 5.525913 7.255123 6.339207 5.956292 7.403094 5.015525 6.665788 4.935088 6.550914 5.785862 3.597138 4.864405 6.240893 6.688454 4.010697 2.765314 5.520876 4.838557 5.248169 3.767665 3.990607 2.344785 3.264103 3.049466 1.336687 4.168601 2.907636 2.237279 0.000000 7.410056 7.782219 6.750717 5.740530 7.928534 7.843676 8.005160 8.763139 6.404359 7.327656 4.728181 6.265572 5.740702 4.407180 4.398994 6.548467 6.122762 5.138808 3.534707 4.645138 3.653201 5.940177 5.336417 6.343945 3.686523 4.340874 2.340473 4.123715 2.637832 1.417717 4.883115 4.167945 0.000000 7.472843 7.495527 7.071435 6.897340 8.472552 7.386411 6.994924 8.557855 6.254486 7.961078 6.344357 7.934874 7.024842 4.720876 6.071042 7.361885 7.977591 4.887760 3.891450 6.609487 6.130162 6.522025 4.960762 4.970540 3.663541 4.458446 4.351909 2.339637 5.511686 3.945413 2.643184 1.414958 5.088807 0.000000 8.330021 8.723898 7.742355 6.768839 8.888181 8.681675 8.871981 9.733200 7.334231 8.354808 5.774934 7.327994 6.628519 5.077560 5.209519 7.352502 7.068960 5.656151 4.108447 5.328604 4.582357 6.867908 6.116673 7.043629 4.392507 5.085414 3.226646 4.493257 3.701701 2.018825 5.124184 4.392987 1.095376 5.038549 0.000000 7.760915 8.042423 6.865533 5.859992 8.193279 8.321053 8.361242 8.955158 6.563793 7.290892 4.794417 6.262831 6.133954 5.146569 4.922894 7.042341 6.347539 5.978743 4.383993 5.209231 4.006751 6.304605 5.919800 6.979397 4.061398 4.473374 2.638235 4.693581 2.590948 2.081522 5.335841 4.986800 1.099035 5.962271 1.801802 0.000000 6.906081 7.476163 6.569163 5.390136 7.344385 7.298857 7.770691 8.446954 6.375154 7.200034 4.468971 5.827291 4.989160 3.816229 3.581502 5.743257 5.344865 4.483757 3.089090 3.666110 2.892617 5.423316 4.944922 6.019775 4.034799 4.789025 2.669419 4.614676 2.697185 2.075685 5.541662 4.452923 1.099985 5.441953 1.798997 1.788030 0.000000 7.526996 7.738587 7.475520 7.190263 8.507379 7.308491 7.236387 8.811866 6.760860 8.439409 6.709491 8.197916 6.942978 4.554734 5.953085 7.138908 7.947826 4.478245 3.788200 6.351160 6.172539 6.600932 5.002912 4.963391 4.358907 5.268712 4.887426 3.228798 5.975863 4.411308 3.708616 2.017613 5.382166 1.095648 5.267544 6.362131 5.556652 0.000000 7.653888 7.504705 7.165215 7.221000 8.705847 7.529205 6.872548 8.519645 6.268804 8.029678 6.762401 8.300790 7.551775 5.351925 6.764451 7.853305 8.521702 5.507572 4.656181 7.389766 6.860522 6.868911 5.296613 5.085256 4.039953 4.656873 5.009833 2.647988 6.157161 4.793552 2.622832 2.079278 6.034171 1.099648 6.042609 6.838883 6.417371 1.800152 0.000000 8.357643 8.361908 7.793265 7.559109 9.324955 8.345272 7.918306 9.424597 6.952887 8.618471 6.885710 8.564104 7.747087 5.447761 6.672669 8.162103 8.641963 5.677998 4.495955 7.155744 6.596967 7.311762 5.816447 5.954069 4.035292 4.753268 4.523304 2.658686 5.720390 3.862918 2.676430 2.078099 4.901012 1.100014 4.661181 5.728371 5.422625 1.800603 1.784839 0.000000 4.265282 4.121967 3.312547 3.096286 5.153648 4.655109 4.018842 5.166838 2.619408 4.156811 2.553634 4.149897 4.091976 2.806610 3.634106 4.793800 4.819217 3.717170 2.547330 4.632689 3.436867 3.202463 2.195602 2.782684 1.132514 1.807731 2.096559 2.160621 2.659965 3.074546 3.177674 2.543302 4.256907 3.910197 5.026758 4.714929 4.328677 4.409471 4.225419 4.533798 0.000000 C12H23BNO4(2) 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 0 232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;33,34,25,27,28,29,31,30,32/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHCHC3C3O1OO1OCCHHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s25;s25;s27;s27;s28;s28;s30;s32;s33;s33;s33;s34;s34;s34;s25;/rC:-3.7656,-.7809,.5141;-3.5898,-1.8592,-.5576;-2.6618,-1.2141,-1.6148;-2.4325,.2078,-1.1108;-4.6602,-.1654,.3186;-3.8164,-1.1675,1.5395;-3.1193,-2.7518,-.1251;-4.5616,-2.1609,-.9718;-1.7059,-1.7528,-1.6637;-3.0976,-1.2088,-2.623;-1.4566,.6358,-1.3721;-3.2281,.8857,-1.468;-2.7042,1.4053,1.0496;-.51,.6874,1.7725;-1.2879,1.9163,1.2729;-3.1951,1.217,2.0171;-3.3514,2.0718,.4555;-.5911,.6112,2.8735;.5705,.7745,1.5643;-1.2937,2.7672,1.9722;-.8725,2.2797,.3197;-2.5691,.0867,.3729;-1.2248,-.5553,1.0454;-1.4197,-1.6518,1.5322;1.3506,-.6299,-.9873;1.2215,-1.0185,-2.0055;1.4442,.8668,-1.0587;2.496,-1.3418,-.3226;.5894,1.5613,-1.5571;2.5513,1.3634,-.5089;3.2953,-2.0478,-.8795;2.4994,-1.1238,.9962;2.6607,2.7762,-.4651;3.5462,-1.7275,1.7322;3.6407,2.9931,-.0266;2.5884,3.2076,-1.4734;1.864,3.2037,.1613;3.3801,-1.4564,2.7807;3.5286,-2.8209,1.616;4.5255,-1.3569,1.3949;.3987,-.8296,-.407; 0.5745393 0.2577004 0.2318925 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 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= 987 987 987 987 987 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -851.230273281195 -851.337043623789 -0.106770342593 -851.666992927237 -0.329949303448 -851.667836074508 -0.000843147271 -851.667903071456 -0.000066996949 -851.667922669863 -0.000019598407 -851.667923604241 -0.000000934378 -851.667923882782 -0.000000278541 -851.667923911540 -0.000000028757 -851.667923918578 -0.000000007039 -851.667923919788 -0.000000001210 -851.667923919981 -0.000000000193 -851.667923920037 -0.000000000056 -851.667923920048 -0.000000000012 -851.667923920 14 0.7535 8.472454789708e+02 -4.884996154401e+03 1.737329348182e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570870432 LenY= 1569883390 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7535 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 C C C C H H H H H H H H C C C H H H H H H N B H C H C C O O O O C C H H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 14 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 0.00898 -0.00065 0.00678 0.03730 0.00080 0.00008 0.00008 0.00021 0.00009 0.00023 0.00033 0.00201 0.00929 -0.01051 0.00146 -0.00002 0.00125 0.01252 0.00907 -0.00047 -0.00017 -0.01030 0.09656 -0.00319 0.05391 -0.00143 -0.00356 -0.00258 0.00041 0.00272 0.00262 -0.00092 0.00036 0.00005 -0.00001 0.00006 0.00012 0.00000 0.00002 -0.00000 -0.00605 10.09142 -0.72705 7.62664 41.93126 3.56600 0.37929 0.37124 0.95136 0.39528 1.01383 1.49600 8.97806 10.44456 -11.81649 1.64540 -0.07531 5.56867 55.95996 40.54212 -2.10502 -0.74974 -3.32877 138.49816 -14.26060 60.60889 -6.40846 -3.99761 -2.89497 -0.25028 -1.64741 -1.58830 0.55475 0.40350 0.05683 -0.03680 0.26354 0.52637 0.01531 0.09608 -0.00874 -27.03661 3.60087 -0.25943 2.72138 14.96212 1.27244 0.13534 0.13247 0.33947 0.14104 0.36176 0.53381 3.20359 3.72688 -4.21642 0.58712 -0.02687 1.98704 19.96791 14.46644 -0.75112 -0.26752 -1.18779 49.41959 -5.08854 21.62676 -2.28670 -1.42645 -1.03300 -0.08931 -0.58784 -0.56675 0.19795 0.14398 0.02028 -0.01313 0.09404 0.18782 0.00546 0.03428 -0.00312 -9.64733 3.36613 -0.24252 2.54397 13.98676 1.18949 0.12652 0.12383 0.31734 0.13185 0.33818 0.49901 2.99476 3.48393 -3.94156 0.54885 -0.02512 1.85751 18.66623 13.52339 -0.70216 -0.25009 -1.11036 46.19801 -4.75682 20.21695 -2.13763 -1.33346 -0.96566 -0.08348 -0.54952 -0.52980 0.18504 0.13459 0.01896 -0.01227 0.08791 0.17558 0.00511 0.03205 -0.00292 -9.01844 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 0.011017 0.004379 0.004692 -0.001803 0.004699 0.007583 0.001744 0.001862 -0.002382 -0.000168 -0.003004 0.000857 -0.004446 -0.004026 -0.006257 0.001167 0.000375 -0.004962 0.002979 -0.002705 -0.004243 0.006228 -0.037875 -0.025337 0.057164 -0.001318 0.001551 -0.000487 -0.009459 -0.007013 -0.018217 0.006143 0.000115 0.001750 0.000485 -0.000075 -0.000206 0.001345 0.001153 0.001433 0.039723 -0.009206 -0.002127 -0.004893 -0.012634 -0.002113 -0.004786 0.001311 -0.000965 -0.004513 -0.002052 -0.002458 -0.000899 0.011917 -0.003726 0.010805 0.000534 0.001915 0.000180 0.000439 0.004332 0.008119 -0.005216 -0.196415 0.025546 -0.043481 -0.006518 -0.005901 0.003327 -0.009057 -0.011821 0.032220 -0.004855 0.001134 -0.001042 0.000294 0.000699 0.001429 -0.001056 -0.000471 -0.000844 -0.035557 -0.001811 -0.002253 0.000201 0.014436 -0.002587 -0.002797 -0.003055 -0.000898 0.006896 0.002220 0.005462 0.000043 -0.007472 0.007752 -0.004548 -0.001701 -0.002290 0.004782 -0.003418 -0.001627 -0.003876 -0.001012 0.234290 -0.000209 -0.013683 0.007836 0.004350 -0.002840 0.018516 0.018834 -0.014003 -0.001288 -0.001249 -0.000709 -0.000779 -0.000624 -0.001223 -0.000290 -0.000683 -0.000589 -0.004166 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 0.004431 0.003478 -0.002715 -0.002654 -0.001298 0.003246 0.005499 0.001674 0.001604 0.000146 -0.002209 -0.003265 -0.006776 0.004439 0.000482 -0.005873 -0.003769 0.003098 0.009081 -0.000587 0.000340 -0.004913 -0.058118 0.001356 0.023983 0.001040 0.002769 -0.002260 0.001655 -0.000113 0.011710 -0.002591 0.001754 -0.000748 0.001201 0.001073 0.001629 -0.000537 -0.001198 -0.000356 0.001030 0.009499 0.003339 0.007031 0.017932 0.001056 -0.002285 0.001591 0.001486 0.006797 0.003050 0.002478 0.003741 -0.001268 0.002206 -0.001080 -0.003028 0.000748 0.003262 0.005558 -0.000112 -0.000341 -0.010422 -0.287042 -0.022785 -0.062547 -0.005460 -0.011525 -0.001943 -0.009840 -0.014895 -0.009127 0.001225 -0.000360 0.000922 -0.000114 -0.000540 -0.000259 0.001300 0.000645 0.000566 -0.050578 0.002993 0.001491 0.002234 -0.004189 0.000125 -0.001943 0.001897 0.000726 0.006988 0.000974 -0.010964 -0.002119 0.003681 0.012700 0.002447 0.002921 -0.000451 0.005985 0.004954 0.001779 -0.000992 0.006023 0.093385 -0.015213 -0.012786 0.003849 -0.001125 -0.003457 -0.002764 0.005836 -0.021869 -0.000902 -0.000393 -0.000215 0.000017 -0.000710 -0.000115 -0.000276 -0.000419 -0.000056 -0.000280 -0.099 0.9684 -0.2289 -0.4947 0.1517 0.8557 0.8634 0.1979 0.4641 -0.0104 -0.0068 0.0171 -1.391 -0.909 2.3 -0.496 -0.324 0.821 -0.464 -0.303 0.767 1 C 13 -0.0134 -0.6761 0.7367 -0.5166 0.6355 0.5738 0.8561 0.3729 0.3578 -0.0037 -0.0036 0.0073 -0.494 -0.484 0.978 -0.176 -0.173 0.349 -0.165 -0.161 0.326 2 C 13 0.4443 0.7067 -0.5506 -0.3735 0.7047 0.6032 0.8143 -0.0624 0.577 -0.0083 -0.0015 0.0099 -1.119 -0.207 1.326 -0.399 -0.074 0.473 -0.373 -0.069 0.442 3 C 13 0.7773 -0.3097 -0.5477 0.3269 0.9425 -0.0691 0.5376 -0.1253 0.8338 -0.0134 -0.0132 0.0266 -1.796 -1.778 3.573 -0.641 -0.634 1.275 -0.599 -0.593 1.192 4 C 13 -0.1994 -0.4661 0.862 0.0886 0.8675 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-851.6679239 S2=0.753534 S2-1=0. S2A=0.750009 RMSD=3.179e-09 Dipole=-0.7251939,-1.2557838,0.9657333 Quadrupole=-0.3941231,2.9408163,-2.5466933,-7.089423,6.487331,-3.9268042 PG=C01 [X(C12H23B1N1O4)] 0 0.884539581 -0.528018799 1.2550256027 0 2.307900371 -0.4967707791 0.6935064003 0 2.1299267795 -0.6524333427 -0.8358944806 0 0.6278442147 -0.8342873674 -1.0331130143 0 0.5904109116 -1.552111273 1.5414783377 0 0.7211613149 0.1414646216 2.1085277914 0 2.7889202619 0.4611986011 0.930009222 0 2.9196516733 -1.2958809578 1.1342881277 0 2.4686607369 0.2546689785 -1.3542395018 0 2.6870357211 -1.5044010717 -1.248756422 0 0.2382893768 -0.4422958259 -1.980919413 0 0.3442028488 -1.8979755827 -0.9419071348 0 -1.416877721 -0.41446238 0.31527351 0 -1.493961663 1.8829808504 -0.4384709139 0 -2.1831581407 0.5190954195 -0.6111666283 0 -1.6542153231 -0.1834905369 1.3654244274 0 -1.597429148 -1.4891730389 0.1465155335 0 -1.9560997718 2.4357737316 0.4014283829 0 -1.6332730803 2.527016397 -1.3240681665 0 -3.2550610661 0.5147991924 -0.3580195969 0 -2.0914870804 0.1646050255 -1.6499440107 0 0.0250937685 -0.1013841802 0.1219903083 0 0.0386827858 1.514406944 -0.1240294177 0 0.7705151116 2.1020479607 0.6482609294 0 0.7024062003 2.3630651343 -3.2239135323 0 1.5549250831 1.9008985956 -3.7377453405 0 -0.5608176652 1.7467326294 -3.7516978361 0 0.8103976573 3.8594098623 -3.3240770154 0 -0.7803194981 0.5583743046 -3.7239866717 0 -1.4270648941 2.6319751473 -4.2421041625 0 1.5657905535 4.4569892627 -4.0449668162 0 -0.0237903153 4.4614394041 -2.4705999656 0 -2.6772354008 2.124156714 -4.6769773796 0 -0.0283564964 5.8763070563 -2.4859119955 0 -3.2295183033 2.9786853392 -5.082702858 0 -2.5416972945 1.3542180181 -5.4494416595 0 -3.2283228429 1.6854964673 -3.8320823506 0 -0.7494978579 6.1890570903 -1.722638117 0 0.9691854914 6.2750593206 -2.2511075989 0 -0.3318115923 6.2556221171 -3.4728600813 0 0.7358819622 2.0577158996 -2.1338542322