Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 94 95 469 (5D, 7F) def2SVP 144 144 C1[X(C16H27BIN4O)] C1[X(C16H27BIN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 401.91286999999994 0 2 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,20,4,6,33,42,18;21,25,29,19/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1;4.3/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHB4O1C3ICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s17;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:.2135,.8071,-1.063;1.2478,2.585,-1.9609;1.7909,1.4678,-2.5126;.2847,2.1461,-1.0773;-.3098,2.7196,-.4872;1.1321,.3992,-1.9439;1.3098,-.5945,-2.0824;-2.2511,-.037,-1.0778;-1.0649,.585,1.2158;-3.36,.5572,-.6067;-2.2982,-.501,-2.0711;-2.2153,1.1699,1.5912;-.2314,.5794,1.9264;-3.4203,1.2286,.7183;-4.3013,.5873,-1.1657;-2.3566,1.6274,2.5766;-.8882,-.0423,-.2393;-4.4255,1.8106,1.0827;2.6652,.7416,1.4268;-.0725,-2.1973,-.1351;2.3053,-.0694,2.629;1.5776,.445,3.2754;1.8822,-1.0468,2.3434;3.198,-.2776,3.2543;3.5379,.0964,.4002;3.6501,.7207,-.5001;4.5599,-.088,.792;3.1379,-.888,.1016;2.5838,2.2311,1.5093;2.7252,2.7063,.5255;1.614,2.561,1.9205;3.3618,2.6514,2.1807;1.547,4.0085,-2.1735;2.4749,4.8109,-1.3635;.9644,4.8498,-3.2288;2.4933,5.8152,-1.7322;2.1499,4.8111,-.3441;3.4569,4.3904,-1.4247;.3686,5.619,-2.7836;1.7493,5.2946,-3.8042;.3514,4.2481,-3.8669;2.8643,1.3068,-3.504;2.6681,1.1937,-4.9564;4.2999,1.234,-3.1963;3.617,1.0754,-5.4364;2.0529,.3442,-5.1682;2.1915,2.0792,-5.322;4.6735,.2678,-3.4641;4.8222,1.9848,-3.7517;4.4489,1.3965,-2.1493; /usr/local/CompChem/Gaussian/g16/g16 Output=e4_tBuI_p.log chk=e4_tBuI_p.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 42 43 44 45 46 47 48 49 50 12 12 12 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 6 8 8 8 9 9 9 10 10 12 12 14 17 19 19 19 21 21 21 25 25 25 26 29 29 29 33 33 34 34 34 35 35 35 42 42 43 43 43 44 44 44 4 6 17 3 4 33 6 42 5 7 10 11 17 12 13 17 14 15 14 16 18 20 21 25 29 22 23 24 26 27 28 50 30 31 32 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 1.341 1.3365 1.6167 1.3592 1.3787 1.47 1.3782 1.47 1.0151 1.0189 1.3434 1.0974 1.6001 1.344 1.0953 1.5945 1.4865 1.0952 1.4891 1.0956 1.2174 2.3065 1.4941 1.4938 1.4941 1.1009 1.1027 1.1097 1.1013 1.11 1.1037 1.9531 1.1016 1.1038 1.1102 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 4 6 3 3 4 2 2 6 1 1 2 1 1 3 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 1 1 1 8 8 9 21 21 25 19 19 19 22 22 23 19 19 19 26 26 27 25 19 19 19 30 30 31 2 2 34 33 33 33 36 36 37 33 33 33 39 39 40 3 3 43 42 42 42 45 45 46 42 42 42 48 48 49 26 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 26 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 50 6 17 17 4 33 33 6 42 42 2 5 5 3 7 7 11 17 17 13 17 17 14 15 15 14 16 16 12 18 18 8 9 20 9 20 20 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 50 30 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 44 105.1448 124.4902 130.0747 106.1152 130.9895 122.8939 106.1919 130.9585 122.8475 111.2115 121.7855 127.0001 111.3356 120.4755 128.0773 117.9674 121.3868 120.6295 118.1932 121.3996 120.3737 123.0776 122.8661 114.0562 123.0946 122.9118 113.9811 118.1567 121.0809 120.7623 108.1616 109.4968 105.8364 112.4869 109.1488 111.4442 117.3369 118.9216 120.021 112.2137 111.4195 111.1921 108.2103 106.7697 106.7603 112.1183 111.5351 111.0669 106.7905 108.744 106.3156 158.1391 111.9471 111.4878 111.875 108.4538 106.6743 106.0948 125.2644 125.2644 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 125.2644 125.2644 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 135.7873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 17 17 4 4 17 17 4 4 4 6 6 6 4 4 33 33 3 3 33 33 3 3 4 4 2 2 42 42 2 2 6 6 11 11 17 17 10 10 10 11 11 11 13 13 17 17 12 12 12 13 13 13 8 8 15 15 9 9 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 19 27 28 25 2 2 2 35 35 35 2 2 2 34 34 34 3 3 3 44 44 44 3 3 3 43 43 43 42 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 26 33 33 33 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 4 4 4 4 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 33 33 33 33 6 6 6 6 42 42 42 42 10 10 10 10 17 17 17 17 17 17 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 26 26 26 50 34 34 34 34 34 34 35 35 35 35 35 35 43 43 43 43 43 43 44 44 44 44 44 44 50 50 50 2 5 2 5 3 7 3 7 8 9 20 8 9 20 6 42 6 42 1 5 1 5 34 35 34 35 1 7 1 7 43 44 43 44 14 15 14 15 1 9 20 1 9 20 14 16 14 16 1 8 20 1 8 20 12 18 12 18 10 18 10 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 50 50 50 44 36 37 38 36 37 38 39 40 41 39 40 41 45 46 47 45 46 47 48 49 50 48 49 50 26 26 26 -0.196 -179.624 -174.5429 6.0292 0.3163 176.7753 174.2255 -9.3155 79.6817 -43.217 -163.4531 -93.1802 143.9211 23.685 0.1823 -179.2944 179.7465 0.2698 0.0057 179.3969 -179.6025 -0.2114 -93.845 86.155 85.6564 -94.3436 -0.3187 -176.4413 179.2109 3.0882 -93.0176 86.9824 87.5806 -92.4194 -179.5398 0.6024 -1.0017 179.1406 -115.2854 5.7755 130.0107 63.2141 -175.725 -51.4898 -179.3965 -0.7596 2.7003 -178.6628 113.6738 -6.6196 -129.5768 -64.1842 175.5225 52.5653 -3.5409 176.4882 176.3282 -3.6427 2.6482 -177.3808 -176.0993 3.8717 -173.9439 -52.4234 66.545 27.7614 149.2819 -91.7497 173.145 -67.1453 51.2564 -28.8092 90.9005 -150.6978 -171.4328 -49.7382 68.8887 30.8659 152.5605 -88.8126 158.2221 35.7757 -78.5713 97.6325 -179.4026 -59.4026 60.5974 0.5974 120.5974 -119.4026 115.3976 -124.6024 -4.6024 -64.6024 55.3976 175.3976 -179.4026 -59.4026 60.5974 0.5974 120.5974 -119.4026 115.3976 -124.6024 -4.6024 -64.6024 55.3976 175.3976 47.4587 -72.5413 167.4587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 493 A 469 A 806 493 2308.5437229687 50 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 55 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00090 0.00157 0.00225 0.00284 0.00325 0.00397 0.00490 0.00559 0.00745 0.00845 0.00936 0.01049 0.01141 0.01147 0.01248 0.01308 0.01375 0.01555 0.01672 0.01724 0.01922 0.02036 0.02112 0.02170 0.02272 0.02503 0.03032 0.04200 0.04723 0.05007 0.05574 0.05749 0.06479 0.06914 0.07018 0.07028 0.07074 0.07083 0.07113 0.07156 0.07261 0.07302 0.07434 0.07476 0.07550 0.08432 0.08834 0.09307 0.09587 0.10814 0.11507 0.11886 0.14549 0.14912 0.15182 0.15418 0.15675 0.15827 0.15857 0.15958 0.15985 0.15992 0.15998 0.16000 0.16000 0.16011 0.16020 0.16040 0.16052 0.16105 0.16119 0.16204 0.16314 0.16425 0.16607 0.17855 0.18587 0.20030 0.20384 0.21273 0.21825 0.21912 0.22163 0.22804 0.23075 0.23232 0.23808 0.23869 0.24169 0.24195 0.24475 0.24809 0.25068 0.26460 0.31273 0.32475 0.32608 0.32630 0.32640 0.32935 0.32951 0.33096 0.33241 0.33322 0.33356 0.33458 0.33554 0.33590 0.33614 0.33973 0.34175 0.34215 0.34516 0.35370 0.35720 0.35929 0.36422 0.37058 0.37120 0.37189 0.37207 0.37214 0.37234 0.37265 0.37283 0.37393 0.37449 0.37613 0.39047 0.42603 0.43417 0.44597 0.45126 0.47021 0.51504 0.52885 0.54769 0.56061 0.56393 0.67871 0.96526 1.04188 2.99931 -1.66454596e-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 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 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-0.28413 -2.36287 1.89057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.001022 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.215237e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 6 8 8 8 9 9 9 10 10 12 12 14 17 19 19 19 21 21 21 25 25 25 26 29 29 29 33 33 34 34 34 35 35 35 42 42 43 43 43 44 44 44 4 6 17 3 4 33 6 42 5 7 10 11 17 12 13 17 14 15 14 16 18 20 21 25 29 22 23 24 26 27 28 50 30 31 32 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 1.3375 1.3352 1.6153 1.3748 1.392 1.3866 1.3882 1.3854 1.015 1.0179 1.3434 1.0976 1.5997 1.3438 1.0958 1.5935 1.4865 1.0953 1.4886 1.0957 1.2179 2.3124 1.4929 1.4931 1.4933 1.1011 1.1023 1.1101 1.1022 1.1105 1.1027 2.5355 1.1038 1.1007 1.1104 1.4515 1.4482 1.1008 1.0984 1.1079 1.1012 1.1087 1.0984 1.4516 1.4473 1.1006 1.0987 1.1083 1.1009 1.1085 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 4 6 3 3 4 2 2 6 1 1 2 1 1 3 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 1 1 1 8 8 9 21 21 25 19 19 19 22 22 23 19 19 19 26 26 27 25 19 19 19 30 30 31 2 2 34 33 33 33 36 36 37 33 33 33 39 39 40 3 3 43 42 42 42 45 45 46 42 42 42 48 48 49 26 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 26 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 50 6 17 17 4 33 33 6 42 42 2 5 5 3 7 7 11 17 17 13 17 17 14 15 15 14 16 16 12 18 18 8 9 20 9 20 20 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 50 30 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 44 105.1614 125.0691 129.4532 105.4766 133.383 121.1359 105.7199 133.2998 120.9524 111.7538 123.017 125.1751 111.8633 121.7521 126.0859 117.9484 121.3607 120.6685 118.3326 121.4371 120.1981 123.074 122.9045 114.0214 123.0624 122.9505 113.9748 118.1543 121.0462 120.7993 108.3904 110.1794 105.5663 112.4794 109.1087 110.8539 118.1284 120.1334 118.9098 111.993 111.1918 111.6717 107.9772 106.8549 106.8872 111.8109 111.764 111.3048 106.6769 108.3941 106.6216 129.8006 111.3754 112.0066 112.2404 107.6652 106.3272 106.9007 117.6654 117.3957 115.4702 109.754 110.0897 112.9116 107.8413 108.0322 108.0585 109.4964 113.435 109.8129 107.5717 107.9546 108.4065 117.0455 117.5672 115.5372 109.7311 110.0583 112.7678 107.8227 108.1523 108.1638 109.3682 113.5391 109.7611 107.5821 107.903 108.5192 134.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 17 17 4 4 17 17 4 4 4 6 6 6 4 4 33 33 3 3 33 33 3 3 4 4 2 2 42 42 2 2 6 6 11 11 17 17 10 10 10 11 11 11 13 13 17 17 12 12 12 13 13 13 8 8 15 15 9 9 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 19 27 28 25 2 2 2 35 35 35 2 2 2 34 34 34 3 3 3 44 44 44 3 3 3 43 43 43 42 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 26 33 33 33 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 42 42 42 44 44 4 4 4 4 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 33 33 33 33 6 6 6 6 42 42 42 42 10 10 10 10 17 17 17 17 17 17 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 26 26 26 50 34 34 34 34 34 34 35 35 35 35 35 35 43 43 43 43 43 43 44 44 44 44 44 44 50 50 2 5 2 5 3 7 3 7 8 9 20 8 9 20 6 42 6 42 1 5 1 5 34 35 34 35 1 7 1 7 43 44 43 44 14 15 14 15 1 9 20 1 9 20 14 16 14 16 1 8 20 1 8 20 12 18 12 18 10 18 10 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 50 50 50 44 36 37 38 36 37 38 39 40 41 39 40 41 45 46 47 45 46 47 48 49 50 48 49 50 26 26 0.4376 177.8892 -173.6146 3.837 0.6095 174.6929 174.3035 -11.6131 84.8172 -38.6507 -158.3922 -87.7404 148.7917 29.0503 1.5583 -176.4665 -177.6505 4.3247 -1.2945 -178.6802 178.0337 0.648 -92.7281 52.2146 88.1627 -126.8946 -1.4072 -175.1805 176.9166 3.1434 -98.3424 46.0027 83.8748 -131.7802 -179.5501 0.5842 -1.2605 178.8738 -115.9233 6.1493 129.5907 62.3201 -175.6073 -52.1659 -179.4382 -0.7895 2.6209 -178.7305 114.227 -6.8266 -129.289 -63.676 175.2704 52.808 -3.5894 176.6106 176.2871 -3.5129 2.8777 -177.3218 -175.8812 3.9192 -167.5979 -46.6945 72.6015 31.6439 152.5473 -88.1567 168.1873 -72.3012 46.7961 -30.8143 88.6973 -152.2055 -151.3139 -30.6722 89.5948 48.0768 168.7184 -71.0146 171.4016 48.9358 -65.5399 117.6088 -156.2326 -37.6795 83.1794 58.1612 176.7143 -62.4268 157.2608 -82.5722 38.892 -57.0369 63.13 -175.4057 -158.0942 -39.597 81.2769 56.8426 175.3398 -63.7863 158.2334 -81.6084 40.0349 -56.8922 63.266 -175.0907 -16.2815 -135.3843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0480550754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.91286999999994 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4.018014 5.930128 5.313145 6.830026 6.389779 3.278264 3.998307 3.500108 4.982057 4.344617 3.753897 4.581042 3.161009 3.554149 0.000000 4.376675 3.460943 2.419823 4.464751 5.394209 3.221060 3.363526 6.055654 7.007522 7.135690 5.630497 7.922836 7.304091 8.034656 7.613341 8.843284 5.761183 9.049759 6.770413 6.259548 7.868456 8.615557 7.611084 8.496900 5.629415 4.860900 6.116913 5.306846 7.278367 6.598951 8.122854 7.787469 4.064984 5.016841 3.799605 5.868922 5.536379 4.800520 4.849254 3.356153 3.532444 1.451607 0.000000 4.567032 3.138876 2.422868 4.343536 5.200532 3.573215 3.918627 6.944523 6.961611 7.991980 6.873960 7.998961 6.902581 8.516161 8.708687 8.724268 6.120361 9.553303 5.549821 6.613795 6.781252 7.639262 6.774371 7.177999 4.250141 3.400978 4.404612 4.289136 5.951254 5.378866 6.964079 6.160749 3.427706 3.647103 3.637462 4.592547 4.066188 3.023959 4.575244 3.013273 4.070167 1.447350 2.452232 0.000000 5.262854 4.446950 3.314449 5.454245 6.411234 4.010098 3.936399 6.931528 7.874711 8.073017 6.441500 8.859998 8.111511 9.009430 8.546166 9.787072 6.592517 10.054818 7.382450 6.781512 8.407724 9.234578 8.089839 8.945147 6.118265 5.440383 6.460302 5.717649 8.005861 7.408815 8.901006 8.450518 5.019987 5.821560 4.722990 6.686716 6.334845 5.438853 5.735316 4.106212 4.533545 2.096921 1.100553 2.699467 0.000000 4.054890 3.644698 2.582424 4.363877 5.284893 2.947421 2.956740 5.327495 6.626908 6.425047 4.766199 7.492292 7.054184 7.461785 6.823798 8.479218 5.244779 8.475833 6.891852 5.702679 7.882545 8.559858 7.520987 8.605068 5.873390 5.198498 6.498826 5.416921 7.466430 6.802170 8.212683 8.107534 4.461217 5.585331 4.265281 6.436896 6.012599 5.546678 5.313417 4.059693 3.753387 2.099612 1.098717 3.386984 1.777244 0.000000 4.895657 3.584475 2.913242 4.717283 5.537344 3.919760 4.254254 6.497684 7.493653 7.442329 6.094562 8.285968 7.837113 8.308073 7.840924 9.172920 6.329358 9.232829 7.365152 7.118274 8.568890 9.263968 8.409575 9.214437 6.295067 5.405469 6.783853 6.118210 7.677703 6.882739 8.507523 8.142860 3.835834 4.842412 3.191796 5.536455 5.547294 4.648392 4.141522 2.657194 2.872982 2.140256 1.108296 2.800566 1.788726 1.787373 0.000000 5.420150 4.197025 3.313112 5.352295 6.245945 4.296281 4.419120 7.723112 7.830627 8.842181 7.557612 8.926156 7.746033 9.442338 9.539970 9.676508 6.907711 10.511794 6.269340 7.108056 7.388265 8.320465 7.297773 7.689439 4.864458 4.172829 4.852056 4.775583 6.809361 6.335356 7.846887 6.965354 4.514480 4.682544 4.592580 5.590892 5.088392 3.945790 5.504463 3.829166 4.966948 2.088960 2.693178 1.100930 2.470622 3.671413 3.139412 0.000000 5.097637 3.258300 2.929851 4.606917 5.345709 4.254773 4.758361 7.426595 7.460618 8.360846 7.379717 8.381248 7.438929 8.836010 9.024266 9.061680 6.703966 9.791457 6.148961 7.472772 7.484859 8.277440 7.589292 7.890295 4.970333 4.002008 5.122070 5.172599 6.305439 5.605861 7.301039 6.438024 3.092073 3.236050 2.991830 4.006387 3.915518 2.521095 3.796162 2.170607 3.586313 2.145963 2.807181 1.108517 3.144446 3.814570 2.704989 1.782738 0.000000 4.396335 3.107694 2.585356 4.149235 4.942529 3.570405 3.950646 6.933350 6.541856 7.959999 7.015461 7.627732 6.324663 8.322159 8.777748 8.265122 5.895755 9.370753 4.670541 6.344232 5.909320 6.793818 5.998367 6.223438 3.349770 2.535471 3.386526 3.556050 5.077345 4.618584 6.132438 5.197195 3.430784 3.311552 4.019781 4.322122 3.475006 2.658118 4.884768 3.574563 4.591669 2.092032 3.385004 1.098494 3.675801 4.183141 3.805671 1.778278 1.791378 0.000000 C16H27BIN4O(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 0 0 0 0 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,20,4,6,33,42,18;21,25,29,19/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1;4.3/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHB4O1C3ICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s17;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:.121,.3156,-.4303;2.2809,.8942,-.1042;2.2613,-.2504,-.8655;.9458,1.1928,.152;.6168,1.9961,.6781;.9198,-.554,-1.0536;.5518,-1.3819,-1.5176;-1.8969,1.3703,-1.7009;-2.0289,.9987,.9244;-2.5098,2.5509,-1.5132;-1.6563,1.0734,-2.7298;-2.6249,2.1999,1.0122;-1.8889,.4192,1.8438;-2.8788,3.0688,-.1695;-2.7839,3.2169,-2.3384;-2.9868,2.6179,1.9581;-1.4892,.4383,-.4662;-3.3785,4.1715,-.0369;-.0398,-1.1606,2.9161;-2.2666,-1.7059,-.8472;-1.2738,-1.9092,3.2975;-2.0533,-1.2425,3.6979;-1.6969,-2.4468,2.4332;-1.0669,-2.6689,4.0801;.9919,-1.8713,2.1037;1.7499,-1.177,1.7062;1.5377,-2.6298,2.7036;.5343,-2.409,1.2566;.3538,.0685,3.6674;.9198,.7673,3.0273;-.5206,.6093,4.0605;1.0084,-.1605,4.5345;3.301,1.7029,.3736;3.8191,1.4213,1.6999;4.273,2.1859,-.5851;4.2792,2.3288,2.12;3.0014,1.1184,2.3679;4.5812,.6171,1.7035;4.7535,3.0964,-.1944;5.0749,1.4533,-.8072;3.7701,2.4457,-1.5265;3.2556,-1.0679,-1.3779;3.6318,-.8599,-2.7644;4.3326,-1.4498,-.4897;4.1078,-1.7696,-3.1607;2.7385,-.6563,-3.3708;4.3379,-.0157,-2.8952;4.8107,-2.3663,-.8686;5.121,-.6767,-.3918;3.9308,-1.6669,.5094; 0.2194088 0.1371041 0.1247913 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 50 MxSgA2= 50. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 491 490 490 491 491 MxSgAt= 50 MxSgA2= 50. 1 0.7547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C N H N H C C C H C H C H H B O C I C H H H C H H H C H H H N C C H H H H H H N C C H H H H H H 13 13 13 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 0.00155 0.00000 0.00004 0.00121 -0.00006 0.00107 -0.00006 0.00010 0.00116 -0.00002 -0.00000 0.00046 0.00014 0.00015 0.00001 -0.00000 0.00087 0.00004 0.22378 0.00000 -0.03690 0.00215 0.00978 0.02243 -0.03784 0.00244 0.02350 0.00978 -0.03789 0.00299 0.00928 0.02506 -0.00008 0.00004 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00009 0.00006 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 1.73901 0.00471 0.04080 0.39240 -0.27503 0.34444 -0.28938 0.11238 1.30588 -0.02186 -0.00622 0.51803 0.62385 0.16910 0.03283 -0.01714 1.24852 -0.02388 251.56673 0.00026 -41.48075 9.60786 43.71726 100.23991 -42.54050 10.91531 105.02450 43.70231 -42.59758 13.36974 41.46420 112.00599 -0.02654 0.04160 0.06509 0.02221 0.03157 0.01007 0.00586 -0.00293 -0.00183 -0.02827 0.07028 0.03418 -0.00132 0.00154 0.00362 -0.00326 0.00054 -0.00315 0.62052 0.00168 0.01456 0.14002 -0.09814 0.12291 -0.10326 0.04010 0.46597 -0.00780 -0.00222 0.18485 0.22260 0.06034 0.01171 -0.00612 0.44550 -0.00852 89.76526 0.00009 -14.80136 3.42832 15.59940 35.76809 -15.17951 3.89485 37.47535 15.59407 -15.19987 4.77066 14.79546 39.96652 -0.00947 0.01485 0.02322 0.00793 0.01126 0.00359 0.00209 -0.00104 -0.00065 -0.01009 0.02508 0.01219 -0.00047 0.00055 0.00129 -0.00116 0.00019 -0.00112 0.58007 0.00157 0.01361 0.13089 -0.09174 0.11489 -0.09653 0.03749 0.43560 -0.00729 -0.00207 0.17280 0.20809 0.05641 0.01095 -0.00572 0.41646 -0.00797 83.91363 0.00009 -13.83649 3.20484 14.58251 33.43644 -14.18998 3.64096 35.03240 14.57752 -14.20902 4.45967 13.83097 37.36118 -0.00885 0.01388 0.02171 0.00741 0.01053 0.00336 0.00196 -0.00098 -0.00061 -0.00943 0.02344 0.01140 -0.00044 0.00052 0.00121 -0.00109 0.00018 -0.00105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.001997 -0.001131 -0.001223 -0.007003 -0.002562 -0.006777 -0.002650 -0.000419 0.000486 -0.000266 -0.000416 0.000013 0.005089 -0.000089 -0.000149 0.000226 -0.000546 0.000137 -0.282781 0.000340 0.005600 0.008134 0.012794 0.001037 -0.000862 0.005594 -0.002981 -0.009351 -0.000615 0.006224 -0.009390 -0.002474 0.000162 0.000657 -0.000012 0.000417 0.000471 0.001579 -0.000100 0.000158 -0.000141 0.000170 -0.000058 0.000702 0.000075 -0.000236 -0.000002 0.000304 0.000774 0.002090 -0.000760 -0.000055 -0.001902 0.002237 0.003125 -0.005072 -0.001929 -0.000272 0.001335 0.000156 -0.000348 0.001356 0.000473 0.000395 0.000063 0.000761 -0.000986 0.000122 -0.144460 -0.001863 -0.008605 -0.008468 -0.003711 -0.001532 0.005220 -0.005758 0.008435 0.006499 0.002348 0.002109 0.013252 -0.001396 0.000246 0.000134 0.000186 0.000168 0.000974 -0.000485 0.000344 0.000001 0.000097 -0.001103 -0.000552 -0.001114 -0.000427 -0.000500 -0.000388 -0.000686 -0.000720 -0.001806 0.002757 0.001186 0.003125 0.004765 -0.000563 0.011849 0.004578 0.000691 -0.001821 0.000110 0.000764 -0.001370 -0.005562 -0.000305 0.000086 -0.000987 0.001532 -0.000260 0.427241 0.001523 0.003005 0.000334 -0.009082 0.000496 -0.004358 0.000163 -0.005453 0.002851 -0.001733 -0.008333 -0.003861 0.003870 -0.000408 -0.000791 -0.000174 -0.000585 -0.001445 -0.001094 -0.000243 -0.000159 0.000045 0.000933 0.000610 0.000413 0.000352 0.000736 0.000389 0.000382 -0.000055 -0.000284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.000169 0.001579 0.000688 0.001074 0.000206 0.000175 0.000238 -0.000649 -0.004590 -0.000632 -0.000281 -0.001527 -0.008741 -0.000869 -0.000318 -0.001518 -0.001920 -0.000585 -0.305486 0.000395 0.006168 -0.003250 0.010132 0.005703 -0.012463 -0.007559 -0.009862 -0.001761 0.009626 0.012396 0.002579 0.006260 0.001369 0.001621 0.000642 0.000966 0.002271 0.001527 0.000539 0.000501 0.000452 0.000147 0.000053 -0.000312 -0.000036 0.000015 0.000156 -0.000536 -0.000115 -0.000700 0.000287 -0.001737 -0.002196 -0.000866 -0.000368 -0.001166 -0.000353 0.001018 0.002625 0.000526 0.000578 0.000597 0.001886 0.000507 0.000320 0.000117 0.002940 0.000696 0.481440 0.002871 -0.009568 -0.010856 -0.000842 -0.007971 -0.003854 -0.009943 -0.002081 -0.001503 0.010683 0.001966 0.001357 0.008691 -0.000928 -0.000599 -0.000442 -0.000239 -0.000205 -0.000637 -0.000268 -0.000382 -0.000421 -0.001649 -0.000773 -0.001675 -0.000633 -0.000583 -0.000617 -0.001277 -0.000999 -0.002617 -0.002989 -0.003186 -0.002239 -0.010353 -0.002590 -0.005542 0.000215 -0.001189 -0.003000 -0.000673 -0.000648 -0.000752 -0.001606 -0.000634 -0.000443 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-0.020559411 -0.003482101 0.013538512 0.016162205 -0.009160154 0.006489296 0.003133334 0.018464672 0.079734165 0.013949887 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7547 0.7547 0.7548 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 open 1 1 1 -1241.83079486745 -1241.83079777045 -0.000002902996 -1241.83079795246 -0.000000182008 -1241.83079795837 -0.000000005907 -1241.83079796126 -0.000000002891 -1241.83079796143 -0.000000000173 -1241.83079796151 -0.000000000079 -1241.83079796151 -0.000000000005 -1241.83079796 8 0.7548 1.047039351123e+03 -7.463421158793e+03 2.852276688979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572365470 LenY= 1572121928 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. 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0.29281 0.30025 0.30285 0.31040 0.31568 0.33194 0.33683 0.34779 0.35610 0.36057 0.36666 0.37248 0.38060 0.40286 0.40823 0.41681 0.42444 0.44791 0.45249 0.45741 0.46197 0.46870 0.47946 0.48744 0.49548 0.50277 0.50375 0.50779 0.51335 0.51654 0.52311 0.52871 0.53155 0.54343 0.55245 0.55495 0.55927 0.56256 0.56973 0.57427 0.58309 0.58702 0.59680 0.60120 0.61257 0.62065 0.63016 0.64044 0.64565 0.65061 0.65293 0.66246 0.67147 0.67393 0.67417 0.68606 0.68818 0.69203 0.69385 0.70217 0.70775 0.70842 0.71053 0.71526 0.71994 0.72002 0.72851 0.73279 0.73508 0.73981 0.74082 0.74729 0.75062 0.75637 0.75820 0.75942 0.76675 0.76997 0.77234 0.77883 0.78119 0.78193 0.78934 0.79224 0.79235 0.79850 0.80556 0.80845 0.81281 0.81908 0.82420 0.82795 0.84166 0.84836 0.85627 0.85884 0.86656 0.87755 0.88470 0.88856 0.89615 0.90143 0.91167 0.91834 0.93387 0.94332 0.95044 0.95308 0.96658 0.97140 0.97376 0.99197 0.99936 1.01872 1.02089 1.03376 1.04468 1.06518 1.06870 1.07652 1.09069 1.11126 1.11802 1.12787 1.12976 1.14421 1.15781 1.17657 1.18725 1.19751 1.21151 1.23231 1.23822 1.24162 1.24883 1.25091 1.26014 1.26924 1.28789 1.31520 1.31726 1.32674 1.34071 1.35223 1.36751 1.37859 1.38404 1.38792 1.41366 1.42071 1.43172 1.45803 1.48278 1.49638 1.52708 1.53717 1.55535 1.56337 1.57463 1.57592 1.57706 1.58551 1.58883 1.59641 1.60580 1.61552 1.61644 1.62080 1.62911 1.63826 1.65294 1.65763 1.66430 1.67521 1.68979 1.69250 1.69639 1.71233 1.73248 1.75895 1.76877 1.77630 1.78590 1.81115 1.81787 1.82675 1.82952 1.83739 1.83951 1.84746 1.85818 1.86160 1.86336 1.86794 1.87293 1.87620 1.87961 1.88188 1.88798 1.89389 1.89812 1.90185 1.90316 1.90643 1.90898 1.91950 1.92469 1.92740 1.93488 1.94327 1.95101 1.95743 1.96078 1.96978 1.98762 1.99856 2.00444 2.01687 2.02151 2.03154 2.03912 2.04448 2.05069 2.06011 2.06367 2.07454 2.08102 2.08731 2.09761 2.10729 2.12731 2.13611 2.14562 2.15872 2.17042 2.18638 2.19596 2.20866 2.22122 2.23613 2.25533 2.26361 2.26642 2.27186 2.27330 2.28449 2.28748 2.29255 2.29951 2.33066 2.34749 2.34992 2.37277 2.38836 2.40089 2.40948 2.42925 2.43651 2.44150 2.46016 2.46640 2.46787 2.47362 2.48949 2.49555 2.50391 2.50899 2.51540 2.53339 2.54490 2.56307 2.57124 2.58699 2.60244 2.61692 2.62084 2.63590 2.64854 2.66828 2.68130 2.69184 2.69986 2.71449 2.72491 2.73129 2.73897 2.74438 2.75478 2.76696 2.78033 2.80859 2.81874 2.83305 2.83837 2.85078 2.87401 2.90734 2.91355 2.93003 2.93553 2.94144 2.95452 2.95821 2.96769 2.97866 2.98333 2.99379 3.00475 3.01487 3.02446 3.03022 3.04146 3.04845 3.05951 3.08020 3.10414 3.11494 3.15258 3.16192 3.17884 3.19535 3.21183 3.23420 3.24232 3.26338 3.27489 3.27879 3.46090 3.50791 3.55501 3.61101 3.64916 3.76579 18.95431 18.99739 19.23012 56.74436 2-A. 4.83994527e+00 -8.01588281e-01 9.16764839e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.3019 -2.0374 0.2330 12.4717 -160.9607 -180.7729 -151.6682 14.0949 -6.7601 1.3273 3.5066 -16.3056 12.7991 14.0949 -6.7601 1.3273 75.7614 -172.5854 -50.7124 76.4280 -67.3576 -17.7537 -12.0691 -22.3182 -13.6199 13.1250 -6459.6146 -3592.2357 -2789.6216 388.7304 9.0783 568.3579 83.9177 31.1803 88.0505 -1826.9033 -1502.0873 -967.8954 50.9774 23.3678 25.8037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1241.830798 0.754781 0. 0.750018 5.373E-9 3.934E-6 -14.7025819,2.6545986,12.0479833,6.9825141,4.1150212,-2.8862431 C01 [X(C16H27B1I1N4O1)] 3.5835669 2.1669334 -2.5570425 0.000002560 0.000011583 0.000005723 0.000007569 0.000010672 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Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 144 C1[X(C16H27BIN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,20,4,6,33,42,18;21,25,29,19/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1;4.3/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHB4O1C3ICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s17;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:.2693,.7913,-1.1336;1.3554,2.5564,-2.0344;1.8038,1.4194,-2.6638;.4285,2.1186,-1.0926;-.1025,2.7204,-.4713;1.0977,.3697,-2.0922;1.2371,-.6205,-2.2823;-2.2061,-.0271,-1.1007;-.9782,.5796,1.1735;-3.3036,.5712,-.6084;-2.2729,-.4865,-2.0953;-2.1194,1.1662,1.5728;-.1309,.5639,1.8681;-3.3378,1.2367,.7204;-4.2543,.6096,-1.1509;-2.2428,1.6168,2.5639;-.8284,-.0383,-.2877;-4.3349,1.8209,1.1048;2.512,.8256,1.76;-.0266,-2.2049,-.187;2.4014,-.2859,2.7505;1.6312,-.0851,3.5113;2.15,-1.2378,2.2548;3.356,-.4474,3.2936;3.302,.5841,.5162;3.1467,1.3813,-.2288;4.3927,.5481,.7218;3.0362,-.381,.0538;2.2352,2.2323,2.1777;1.8595,2.8362,1.3335;1.4876,2.2837,2.9839;3.1461,2.7475,2.5489;1.6398,3.9049,-2.1874;2.6866,4.4713,-1.3567;1.5326,4.4614,-3.5201;2.5333,5.5566,-1.2535;2.6515,4.0294,-.3518;3.7015,4.306,-1.7693;1.378,5.5496,-3.4525;2.433,4.2893,-4.1435;.6654,4.0276,-4.0361;2.7635,1.187,-3.6356;2.2977,1.048,-5.0034;4.0482,1.8345,-3.4767;3.044,.4975,-5.596;1.3608,.4745,-5.026;2.1172,2.0242,-5.4963;4.8074,1.2865,-4.0558;4.0589,2.8876,-3.8226;4.3477,1.8112,-2.4201; 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 42 43 44 45 46 47 48 49 50 12 12 12 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 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: "e4_tBuI_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 6 8 8 8 9 9 9 10 10 12 12 14 17 19 19 19 21 21 21 25 25 25 26 29 29 29 33 33 34 34 34 35 35 35 42 42 43 43 43 44 44 44 4 6 17 3 4 33 6 42 5 7 10 11 17 12 13 17 14 15 14 16 18 20 21 25 29 22 23 24 26 27 28 50 30 31 32 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 1.3375 1.3352 1.6153 1.3748 1.392 1.3866 1.3882 1.3854 1.015 1.0179 1.3434 1.0976 1.5997 1.3438 1.0958 1.5935 1.4865 1.0953 1.4886 1.0957 1.2179 2.3124 1.4929 1.4931 1.4933 1.1011 1.1023 1.1101 1.1022 1.1105 1.1027 2.5355 1.1038 1.1007 1.1104 1.4515 1.4482 1.1008 1.0984 1.1079 1.1012 1.1087 1.0984 1.4516 1.4473 1.1006 1.0987 1.1083 1.1009 1.1085 1.0985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A87 A88 A89 4 4 6 3 3 4 2 2 6 1 1 2 1 1 3 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 1 1 1 8 8 9 21 21 25 19 19 19 22 22 23 19 19 19 26 26 27 25 19 19 19 30 30 31 2 2 34 33 33 33 36 36 37 33 33 33 39 39 40 3 3 43 42 42 42 45 45 46 42 42 42 48 48 49 26 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 26 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 50 6 17 17 4 33 33 6 42 42 2 5 5 3 7 7 11 17 17 13 17 17 14 15 15 14 16 16 12 18 18 8 9 20 9 20 20 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 50 30 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 44 105.1614 125.0691 129.4532 105.4766 133.383 121.1359 105.7199 133.2998 120.9524 111.7538 123.017 125.1751 111.8633 121.7521 126.0859 117.9484 121.3607 120.6685 118.3326 121.4371 120.1981 123.074 122.9045 114.0214 123.0624 122.9505 113.9748 118.1543 121.0462 120.7993 108.3904 110.1794 105.5663 112.4794 109.1087 110.8539 118.1284 120.1334 118.9098 111.993 111.1918 111.6717 107.9772 106.8549 106.8872 111.8109 111.764 111.3048 106.6769 108.3941 106.6216 129.8006 111.3754 112.0066 112.2404 107.6652 106.3272 106.9007 117.6654 117.3957 115.4702 109.754 110.0897 112.9116 107.8413 108.0322 108.0585 109.4964 113.435 109.8129 107.5717 107.9546 108.4065 117.0455 117.5672 115.5372 109.7311 110.0583 112.7678 107.8227 108.1523 108.1638 109.3682 113.5391 109.7611 107.5821 107.903 108.5192 134.8907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 17 17 4 4 17 17 4 4 4 6 6 6 4 4 33 33 3 3 33 33 3 3 4 4 2 2 42 42 2 2 6 6 11 11 17 17 10 10 10 11 11 11 13 13 17 17 12 12 12 13 13 13 8 8 15 15 9 9 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 19 27 28 25 2 2 2 35 35 35 2 2 2 34 34 34 3 3 3 44 44 44 3 3 3 43 43 43 42 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 26 33 33 33 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 4 4 4 4 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 33 33 33 33 6 6 6 6 42 42 42 42 10 10 10 10 17 17 17 17 17 17 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 26 26 26 50 34 34 34 34 34 34 35 35 35 35 35 35 43 43 43 43 43 43 44 44 44 44 44 44 50 50 50 2 5 2 5 3 7 3 7 8 9 20 8 9 20 6 42 6 42 1 5 1 5 34 35 34 35 1 7 1 7 43 44 43 44 14 15 14 15 1 9 20 1 9 20 14 16 14 16 1 8 20 1 8 20 12 18 12 18 10 18 10 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 50 50 50 44 36 37 38 36 37 38 39 40 41 39 40 41 45 46 47 45 46 47 48 49 50 48 49 50 26 26 26 0.4376 177.8892 -173.6146 3.837 0.6095 174.6929 174.3035 -11.6131 84.8172 -38.6507 -158.3922 -87.7404 148.7917 29.0503 1.5583 -176.4665 -177.6505 4.3247 -1.2945 -178.6802 178.0337 0.648 -92.7281 52.2146 88.1627 -126.8946 -1.4072 -175.1805 176.9166 3.1434 -98.3424 46.0027 83.8748 -131.7802 -179.5501 0.5842 -1.2605 178.8738 -115.9233 6.1493 129.5907 62.3201 -175.6073 -52.1659 -179.4382 -0.7895 2.6209 -178.7305 114.227 -6.8266 -129.289 -63.676 175.2704 52.808 -3.5894 176.6106 176.2871 -3.5129 2.8777 -177.3218 -175.8812 3.9192 -167.5979 -46.6945 72.6015 31.6439 152.5473 -88.1567 168.1873 -72.3012 46.7961 -30.8143 88.6973 -152.2055 -151.3139 -30.6722 89.5948 48.0768 168.7184 -71.0146 171.4016 48.9358 -65.5399 117.6088 -156.2326 -37.6795 83.1794 58.1612 176.7143 -62.4268 157.2608 -82.5722 38.892 -57.0369 63.13 -175.4057 -158.0942 -39.597 81.2769 56.8426 175.3398 -63.7863 158.2334 -81.6084 40.0349 -56.8922 63.266 -175.0907 -16.2815 -135.3843 108.3209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00063 0.00093 0.00111 0.00140 0.00207 0.00252 0.00265 0.00278 0.00315 0.00348 0.00581 0.00614 0.00688 0.00717 0.00766 0.00968 0.01016 0.01139 0.01178 0.01409 0.01482 0.01605 0.01943 0.02153 0.02191 0.02279 0.02907 0.03251 0.04040 0.04529 0.04643 0.04818 0.04856 0.05201 0.05328 0.05450 0.05558 0.05621 0.05711 0.05935 0.06063 0.06095 0.06109 0.06130 0.06158 0.06172 0.06222 0.06694 0.08535 0.08677 0.09272 0.09689 0.10015 0.10046 0.10365 0.10492 0.10539 0.10822 0.11057 0.11631 0.11712 0.12056 0.12402 0.12735 0.13098 0.13262 0.13379 0.13439 0.13906 0.14088 0.14281 0.14486 0.15208 0.15454 0.16100 0.16357 0.16634 0.17148 0.17247 0.17603 0.18215 0.18610 0.18912 0.19011 0.19427 0.19761 0.20587 0.20978 0.21453 0.22215 0.23107 0.23344 0.24090 0.25208 0.26513 0.29345 0.31035 0.31118 0.31418 0.31864 0.31892 0.32028 0.32144 0.32259 0.32938 0.33184 0.33640 0.33772 0.34029 0.34065 0.34088 0.34126 0.34175 0.34286 0.34402 0.34553 0.34746 0.34881 0.34944 0.34997 0.35059 0.35127 0.35580 0.35679 0.35782 0.35849 0.37277 0.38254 0.38556 0.38871 0.39514 0.43129 0.45912 0.46600 0.47482 0.49504 0.51106 0.54745 0.55248 0.59672 0.62303 0.87741 2.65824 Angle between quadratic step and forces= 81.79 degrees. 1 2 0.00086114 0.00000095 0.00000086 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.52744 2.52318 3.05241 2.59797 2.63043 2.62033 2.62337 2.61812 1.91804 1.92353 2.53875 2.07410 3.02298 2.53948 2.07072 3.01128 2.80910 2.06987 2.81304 2.07052 2.30145 4.36976 2.82110 2.82160 2.82201 2.08074 2.08299 2.09779 2.08277 2.09845 2.08381 4.79135 2.08589 2.08008 2.09827 2.74294 2.73668 2.08028 2.07566 2.09364 2.08092 2.09508 2.07570 2.74314 2.73509 2.07974 2.07627 2.09438 2.08046 2.09479 2.07585 1.83541 2.18287 2.25939 1.84091 2.32797 2.11422 1.84516 2.32652 2.11102 1.95047 2.14705 2.18472 1.95238 2.12498 2.20061 2.05859 2.11814 2.10606 2.06529 2.11948 2.09785 2.14805 2.14509 1.99005 2.14784 2.14589 1.98924 2.06218 2.11265 2.10834 1.89177 1.92299 1.84248 1.96314 1.90431 1.93476 2.06173 2.09672 2.07537 1.95465 1.94066 1.94904 1.88456 1.86497 1.86553 1.95147 1.95065 1.94263 1.86186 1.89183 1.86090 2.26545 1.94387 1.95488 1.95896 1.87911 1.85576 1.86577 2.05365 2.04894 2.01534 1.91557 1.92143 1.97068 1.88219 1.88552 1.88598 1.91107 1.97981 1.91660 1.87748 1.88416 1.89205 2.04283 2.05193 2.01650 1.91517 1.92088 1.96817 1.88186 1.88761 1.88781 1.90883 1.98163 1.91569 1.87766 1.88326 1.89402 2.35429 0.00764 3.10475 -3.03015 0.06697 0.01064 3.04897 3.04217 -0.20269 1.48034 -0.67458 -2.76446 -1.53136 2.59691 0.50702 0.02720 -3.07992 -3.10059 0.07548 -0.02259 -3.11856 3.10727 0.01131 -1.61841 0.91132 1.53873 -2.21473 -0.02456 -3.05748 3.08778 0.05486 -1.71640 0.80290 1.46389 -2.30000 -3.13374 0.01020 -0.02200 3.12194 -2.02324 0.10733 2.26178 1.08769 -3.06493 -0.91047 -3.13179 -0.01378 0.04574 -3.11944 1.99364 -0.11915 -2.25652 -1.11136 3.05905 0.92167 -0.06265 3.08244 3.07679 -0.06131 0.05023 -3.09485 -3.06971 0.06840 -2.92514 -0.81497 1.26713 0.55229 2.66245 -1.53863 2.93542 -1.26189 0.81675 -0.53781 1.54806 -2.65649 -2.64092 -0.53533 1.56372 0.83910 2.94469 -1.23944 2.99152 0.85409 -1.14389 2.05266 -2.72677 -0.65763 1.45175 1.01510 3.08425 -1.08955 2.74472 -1.44116 0.67879 -0.99548 1.10183 -3.06141 -2.75926 -0.69110 1.41855 0.99209 3.06026 -1.11328 2.76169 -1.42434 0.69874 -0.99296 1.10420 -3.05591 -0.28417 -2.36290 1.89056 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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2.938684 3.568525 3.994361 4.320826 4.730671 5.532417 7.356795 6.666807 8.022985 7.666032 7.410194 6.474640 8.072816 8.794380 7.832192 6.448966 8.889273 5.097455 7.667747 6.572961 7.173017 7.023839 6.953229 4.385889 3.351870 4.561261 5.072932 4.693473 3.896262 5.619982 4.624268 2.141598 1.107909 2.791716 1.787282 1.785606 0.000000 5.408141 3.312279 4.226392 4.271100 4.368506 5.362908 6.281719 7.033933 7.187008 7.402112 7.183687 7.529927 7.445991 7.632336 7.837333 8.048268 6.790427 8.204214 7.125473 8.530474 8.577717 8.961485 8.901599 9.240510 6.641495 5.558390 7.178324 7.086338 6.590784 5.522763 7.218467 6.855297 2.091485 2.695862 1.101177 2.484095 3.680694 3.127065 0.000000 5.096803 2.934800 3.289728 4.247118 4.730290 4.621133 5.385282 7.029346 7.325973 7.696165 7.010677 7.947017 7.522765 8.141145 8.198585 8.602070 6.650847 8.913050 6.845078 7.992443 8.274099 8.852934 8.459791 8.865659 6.016434 4.928599 6.442696 6.308204 6.650431 5.695511 7.464401 6.904644 2.145576 2.804250 1.108669 3.157264 3.806940 2.691925 1.782940 0.000000 4.365172 2.578270 3.159456 3.516267 3.873717 4.164848 5.000786 5.770800 6.459864 6.280811 5.725118 6.884896 6.891311 6.814531 6.649059 7.604533 5.728345 7.503344 6.874357 7.357887 8.226595 8.649229 8.336889 8.999415 6.287553 5.258827 6.974028 6.464031 6.655683 5.628315 7.279949 7.152221 2.093350 3.385466 1.098415 3.683724 4.185532 3.799216 1.778996 1.790170 0.000000 3.554913 2.534177 1.385450 3.575872 4.536335 2.413521 2.725509 5.709345 6.123502 6.808325 5.526195 7.139409 6.249517 7.496859 7.467090 7.980103 5.060869 8.559226 5.413507 5.584128 6.563715 7.346983 6.399449 7.143996 4.229801 3.433754 4.695649 4.018014 5.930128 5.313145 6.830026 6.389779 3.278264 3.998307 3.500108 4.982057 4.344617 3.753897 4.581042 3.161009 3.554149 0.000000 4.376675 3.460943 2.419823 4.464751 5.394209 3.221060 3.363526 6.055654 7.007522 7.135690 5.630497 7.922836 7.304091 8.034656 7.613341 8.843284 5.761183 9.049759 6.770413 6.259548 7.868456 8.615557 7.611084 8.496900 5.629415 4.860900 6.116913 5.306846 7.278367 6.598951 8.122854 7.787469 4.064984 5.016841 3.799605 5.868922 5.536379 4.800520 4.849254 3.356153 3.532444 1.451607 0.000000 4.567032 3.138876 2.422868 4.343536 5.200532 3.573215 3.918627 6.944523 6.961611 7.991980 6.873960 7.998961 6.902581 8.516161 8.708687 8.724268 6.120361 9.553303 5.549821 6.613795 6.781252 7.639262 6.774371 7.177999 4.250141 3.400978 4.404612 4.289136 5.951254 5.378866 6.964079 6.160749 3.427706 3.647103 3.637462 4.592547 4.066188 3.023959 4.575244 3.013273 4.070167 1.447350 2.452232 0.000000 5.262854 4.446950 3.314449 5.454245 6.411234 4.010098 3.936399 6.931528 7.874711 8.073017 6.441500 8.859998 8.111511 9.009430 8.546166 9.787072 6.592517 10.054818 7.382450 6.781512 8.407724 9.234578 8.089839 8.945147 6.118265 5.440383 6.460302 5.717649 8.005861 7.408815 8.901006 8.450518 5.019987 5.821560 4.722990 6.686716 6.334845 5.438853 5.735316 4.106212 4.533545 2.096921 1.100553 2.699467 0.000000 4.054890 3.644698 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4.019781 4.322122 3.475006 2.658118 4.884768 3.574563 4.591669 2.092032 3.385004 1.098494 3.675801 4.183141 3.805671 1.778278 1.791378 0.000000 C16H27BIN4O(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 0 0 0 0 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,20,4,6,33,42,18;21,25,29,19/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1;4.3/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHB4O1C3ICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s17;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:.121,.3156,-.4303;2.2809,.8942,-.1042;2.2613,-.2504,-.8655;.9458,1.1928,.152;.6168,1.9961,.6781;.9198,-.554,-1.0536;.5518,-1.3819,-1.5176;-1.8969,1.3703,-1.7009;-2.0289,.9987,.9244;-2.5098,2.5509,-1.5132;-1.6563,1.0734,-2.7298;-2.6249,2.1999,1.0122;-1.8889,.4192,1.8438;-2.8788,3.0688,-.1695;-2.7839,3.2169,-2.3384;-2.9868,2.6179,1.9581;-1.4892,.4383,-.4662;-3.3785,4.1715,-.0369;-.0398,-1.1606,2.9161;-2.2666,-1.7059,-.8472;-1.2738,-1.9092,3.2975;-2.0533,-1.2425,3.6979;-1.6969,-2.4468,2.4332;-1.0669,-2.6689,4.0801;.9919,-1.8713,2.1037;1.7499,-1.177,1.7062;1.5377,-2.6298,2.7036;.5343,-2.409,1.2566;.3538,.0685,3.6674;.9198,.7673,3.0273;-.5206,.6093,4.0605;1.0084,-.1605,4.5345;3.301,1.7029,.3736;3.8191,1.4213,1.6999;4.273,2.1859,-.5851;4.2792,2.3288,2.12;3.0014,1.1184,2.3679;4.5812,.6171,1.7035;4.7535,3.0964,-.1944;5.0749,1.4533,-.8072;3.7701,2.4457,-1.5265;3.2556,-1.0679,-1.3779;3.6318,-.8599,-2.7644;4.3326,-1.4498,-.4897;4.1078,-1.7696,-3.1607;2.7385,-.6563,-3.3708;4.3379,-.0157,-2.8952;4.8107,-2.3663,-.8686;5.121,-.6767,-.3918;3.9308,-1.6669,.5094; 0.2194088 0.1371041 0.1247913 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 491 490 490 491 491 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1241.83079796150 -1241.83079796 1 0.7548 1.047039352350e+03 -7.463421162174e+03 2.852276691132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572365470 LenY= 1572121928 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. 0.7548 Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 15097 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.08D-14 1.00D-09 XBig12= 2.85D+02 4.46D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.08D-14 1.00D-09 XBig12= 3.10D+01 4.50D-01. 150 vectors produced by pass 2 Test12= 7.08D-14 1.00D-09 XBig12= 1.36D+00 1.43D-01. 150 vectors produced by pass 3 Test12= 7.08D-14 1.00D-09 XBig12= 2.54D-02 1.66D-02. 150 vectors produced by pass 4 Test12= 7.08D-14 1.00D-09 XBig12= 2.53D-04 1.81D-03. 150 vectors produced by pass 5 Test12= 7.08D-14 1.00D-09 XBig12= 2.07D-06 1.46D-04. 143 vectors produced by pass 6 Test12= 7.08D-14 1.00D-09 XBig12= 1.52D-08 8.49D-06. 63 vectors produced by pass 7 Test12= 7.08D-14 1.00D-09 XBig12= 1.05D-10 8.91D-07. 5 vectors produced by pass 8 Test12= 7.08D-14 1.00D-09 XBig12= 9.02D-13 9.37D-08. 3 vectors produced by pass 9 Test12= 7.08D-14 1.00D-09 XBig12= 1.21D-14 1.03D-08. 1 vectors produced by pass 10 Test12= 7.08D-14 1.00D-09 XBig12= 2.08D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1115 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.881 -20.678 264.638 -5.262 10.560 213.982 258.757 -21.191 312.411 -3.844 23.014 235.535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C N H N H C C C H C H C H H B O C I C H H H C H H H C H H H N C C H H H H H H N C C H H H H H H 13 13 13 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 0.00053 -0.00005 0.00034 0.00055 -0.00003 0.00043 -0.00000 -0.00010 0.00674 -0.00004 0.00000 0.00102 0.00014 0.00065 -0.00000 0.00005 0.00023 0.00010 0.21914 0.00000 -0.03884 0.00342 0.00866 0.02435 -0.03927 0.00339 0.02346 0.00844 -0.04027 0.00897 0.00325 0.02448 -0.00004 0.00027 0.00010 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00009 0.00011 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.59875 -0.05220 0.38342 0.17789 -0.11989 0.13763 -0.02094 -0.11336 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Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 144 C1[X(C16H27BIN4O)] 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 0 0 0 0 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,20,4,6,33,42,18;21,25,29,19/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1;4.3/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHB4O1C3ICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s17;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:.2693,.7913,-1.1336;1.3554,2.5564,-2.0344;1.8038,1.4194,-2.6638;.4285,2.1186,-1.0926;-.1025,2.7204,-.4713;1.0977,.3697,-2.0922;1.2371,-.6205,-2.2823;-2.2061,-.0271,-1.1007;-.9782,.5796,1.1735;-3.3036,.5712,-.6084;-2.2729,-.4865,-2.0953;-2.1194,1.1662,1.5728;-.1309,.5639,1.8681;-3.3378,1.2367,.7204;-4.2543,.6096,-1.1509;-2.2428,1.6168,2.5639;-.8284,-.0383,-.2877;-4.3349,1.8209,1.1048;2.512,.8256,1.76;-.0266,-2.2049,-.187;2.4014,-.2859,2.7505;1.6312,-.0851,3.5113;2.15,-1.2378,2.2548;3.356,-.4474,3.2936;3.302,.5841,.5162;3.1467,1.3813,-.2288;4.3927,.5481,.7218;3.0362,-.381,.0538;2.2352,2.2323,2.1777;1.8595,2.8362,1.3335;1.4876,2.2837,2.9839;3.1461,2.7475,2.5489;1.6398,3.9049,-2.1874;2.6866,4.4713,-1.3567;1.5326,4.4614,-3.5201;2.5333,5.5566,-1.2535;2.6515,4.0294,-.3518;3.7015,4.306,-1.7693;1.378,5.5496,-3.4525;2.433,4.2893,-4.1435;.6654,4.0276,-4.0361;2.7635,1.187,-3.6356;2.2977,1.048,-5.0034;4.0482,1.8345,-3.4767;3.044,.4975,-5.596;1.3608,.4745,-5.026;2.1172,2.0242,-5.4963;4.8074,1.2865,-4.0558;4.0589,2.8876,-3.8226;4.3477,1.8112,-2.4201; chk=e4_tBuI_p.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 42 43 44 45 46 47 48 49 50 12 12 12 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 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: "e4_tBuI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1256 A 1110 A 1110 1690 1256 95 94 2322.3249777020 50 50 50 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 -0.0506569719 0.000000 2.259720 0.000000 2.256212 1.374786 0.000000 1.337464 1.391963 2.202021 0.000000 2.073253 2.143721 3.183355 1.014984 0.000000 1.335210 2.202587 1.388230 2.122664 3.097364 0.000000 2.061388 3.188758 2.151247 3.093879 4.029411 1.017889 0.000000 2.607395 4.497783 4.540340 3.397838 3.517051 3.472069 3.688351 0.000000 2.631375 4.432153 4.813516 3.079449 2.838212 3.875360 4.276770 2.654726 0.000000 3.618045 5.261242 5.570440 4.069146 3.858077 4.649038 4.984004 1.343449 2.929583 0.000000 3.003417 4.735732 4.535984 3.884529 4.199000 3.477629 3.517581 1.097568 3.673891 2.095628 0.000000 3.629262 5.197937 5.779675 3.808372 3.265241 4.941313 5.414867 2.928999 1.343837 2.552227 4.026108 0.000000 3.036805 4.626886 5.001284 3.390561 3.181849 4.151036 4.527711 3.670063 1.095775 4.024812 4.625993 2.098650 0.000000 4.080074 5.599636 6.158074 4.271984 3.753431 5.323120 5.778850 2.488823 2.490884 1.486512 3.468576 1.488598 3.471894 0.000000 4.527365 6.003280 6.296481 4.920346 4.706869 5.439457 5.740166 2.145548 4.017048 1.095329 2.453406 3.505175 5.110721 2.176026 0.000000 4.545773 5.913881 6.613846 4.556112 3.874456 5.864600 6.371911 4.016569 2.146653 3.504548 5.111967 1.095672 2.460280 2.177589 4.342852 0.000000 1.615267 3.814793 3.834021 2.623057 2.858549 2.670738 2.929873 1.599692 1.593500 2.569194 2.356863 2.564935 2.344467 2.989749 3.591922 3.587644 0.000000 5.222000 6.540205 7.214348 5.254265 4.604982 6.468332 6.962756 3.579240 3.579443 2.358026 4.451491 2.357054 4.453766 1.217877 2.561617 2.558751 4.206018 0.000000 3.661057 4.327841 4.519259 3.761625 3.924872 4.128841 4.478442 5.583023 3.547666 6.284460 6.283255 4.647670 2.657957 5.955589 7.369034 4.886739 4.012148 6.949728 0.000000 3.156080 5.290775 4.756073 4.440724 4.934074 3.394454 2.915064 3.213720 3.241882 4.315449 3.411877 4.340647 3.449680 4.861272 5.169623 5.204236 2.312380 6.036300 4.406609 0.000000 4.559838 5.662780 5.707820 4.943993 5.068268 5.057771 5.176530 6.010586 3.828549 6.675578 6.735777 4.892176 2.813028 6.275151 7.766701 5.022314 4.441095 7.247326 1.492860 4.266850 0.000000 4.919110 6.148771 6.358034 5.243896 5.170842 5.647164 5.831600 5.999827 3.565945 6.461742 6.843704 4.403462 2.495203 5.850346 7.540418 4.336090 4.525889 6.709492 2.161517 4.573663 1.101078 0.000000 4.374427 5.781359 5.601168 5.043238 5.307833 4.752691 4.669042 5.630334 3.775980 6.419663 6.249011 4.946974 2.932253 6.212354 7.485171 5.247954 4.095610 7.261646 2.152517 3.411006 1.102273 1.782291 0.000000 5.537355 6.435256 6.433124 5.864599 6.014244 5.897036 5.967486 7.100922 4.933052 7.785437 7.792713 5.961963 3.900382 7.366404 8.876275 6.011627 5.522889 8.311724 2.164474 5.161866 1.110103 1.775814 1.777143 0.000000 3.458644 3.766283 3.613165 3.633209 4.138876 3.421872 3.680607 5.772977 4.330458 6.700701 6.248699 5.554063 3.689564 6.674931 7.738152 6.000409 4.253767 7.758758 1.493127 4.399133 2.561211 3.494259 2.769307 2.963255 0.000000 3.073436 2.801725 2.780987 2.945899 3.522751 2.948574 3.445366 5.603210 4.429964 6.512060 6.028639 5.569964 3.975907 6.555191 7.498092 6.074701 4.221451 7.612219 2.160334 4.788727 3.494438 4.293653 3.744513 3.974370 1.102155 0.000000 4.528113 4.566695 4.350122 4.633916 5.133190 4.336778 4.510879 6.869946 5.390012 7.810444 7.310045 6.596542 4.666604 7.761092 8.847730 6.968918 5.350076 8.828203 2.166123 5.285326 2.962513 3.975972 3.251055 2.946254 1.110452 1.774908 0.000000 3.231063 3.976645 3.485019 3.789766 4.443678 2.987763 2.958274 5.379548 4.276961 6.445019 5.728561 5.593037 3.770293 6.609768 7.455524 6.177387 3.894809 7.764386 2.154488 3.572809 2.772046 3.743796 2.522700 3.256300 1.102707 1.788217 1.774712 0.000000 4.111700 4.315153 4.928193 3.737910 3.566596 4.795378 5.387648 5.964709 3.750499 6.418725 6.780357 4.523866 2.911676 5.845774 7.471750 4.536605 4.540907 6.669789 1.493342 5.513261 2.587863 2.741115 3.472021 3.111639 2.572034 2.710462 3.100195 3.461549 0.000000 3.577277 3.416891 4.241354 2.906667 2.668419 4.289486 5.040879 5.536459 3.629110 5.963103 6.314523 4.321768 3.067640 5.472257 6.964820 4.453039 4.256281 6.281154 2.156395 5.592959 3.471089 3.650801 4.186910 4.106476 2.796579 2.492939 3.467961 3.656882 1.103807 0.000000 4.545957 5.027450 5.722239 4.215119 3.828596 5.439014 6.019194 5.972186 3.501710 6.228397 6.900250 4.031207 2.611931 5.431750 7.271124 3.812761 4.632398 6.135647 2.161841 5.700391 2.737183 2.431003 3.656662 3.323469 3.502931 3.726804 4.070560 4.252627 1.100729 1.779715 0.000000 5.065888 4.924359 5.544145 4.587069 4.435785 5.602650 6.190961 7.047225 4.858158 7.503557 7.835320 5.583825 3.996257 6.904100 8.545502 5.506305 5.621714 7.675216 2.172131 6.486621 3.129899 3.353289 4.118347 3.287190 2.972559 3.095505 3.119201 4.003119 1.110356 1.772111 1.776265 0.000000 3.561295 1.386620 2.536046 2.419977 2.717258 3.577771 4.544261 5.606404 5.404365 6.167967 5.882293 5.980875 5.544740 6.352183 6.831799 6.548640 5.024932 7.132872 5.081758 6.641343 6.521096 6.956611 6.814713 7.206178 4.593496 3.532041 5.225858 5.034038 4.712309 3.686095 5.421630 5.103025 0.000000 4.408611 2.428698 3.435472 3.271706 3.410156 4.459763 5.374487 6.651319 5.914311 7.187089 7.051415 6.527178 5.797043 7.146368 7.945581 6.915139 5.816860 7.898434 4.799555 7.300808 6.291364 6.750716 6.776811 6.802025 4.358601 3.321501 4.756316 5.065282 4.208195 3.255051 5.006470 4.293768 1.451501 0.000000 4.556397 2.422384 3.171902 3.549662 3.872915 4.355500 5.238869 6.322790 6.588054 6.855696 6.402611 7.080442 6.854916 7.218058 7.344215 7.704549 6.022522 7.923920 6.485155 7.614484 7.912724 8.373771 8.137044 8.593470 5.869965 4.788012 6.441089 6.203429 6.158484 5.128906 6.859049 6.509466 1.448190 2.451948 0.000000 5.277103 3.316401 4.431436 4.034293 3.950114 5.446871 6.394936 7.325472 6.556805 7.703255 7.767033 6.993648 6.462872 7.551631 8.399714 7.273641 6.598276 8.166324 5.609222 8.242000 7.083981 7.439402 7.656241 7.576286 5.333686 4.342715 5.695908 6.100538 4.786667 3.814077 5.455354 4.767004 2.097330 1.100836 2.708921 0.000000 4.095267 2.584730 3.588367 3.023477 3.051613 4.340174 5.229665 6.372735 5.234738 6.891158 6.905246 5.887545 4.967778 6.694742 7.747493 6.186747 5.353541 7.470464 3.839705 6.787147 5.320516 5.735239 5.898215 5.816084 3.612048 2.696859 4.037801 4.445710 3.130631 2.211620 3.940688 3.209630 2.099663 1.098392 3.387726 1.777421 0.000000 4.953505 2.938684 3.568525 3.994361 4.320826 4.730671 5.532417 7.356795 6.666807 8.022985 7.666032 7.410194 6.474640 8.072816 8.794380 7.832192 6.448966 8.889273 5.097455 7.667747 6.572961 7.173017 7.023839 6.953229 4.385889 3.351870 4.561261 5.072932 4.693473 3.896262 5.619982 4.624268 2.141598 1.107909 2.791716 1.787282 1.785606 0.000000 5.408141 3.312279 4.226392 4.271100 4.368506 5.362908 6.281719 7.033933 7.187008 7.402112 7.183687 7.529927 7.445991 7.632336 7.837333 8.048268 6.790427 8.204214 7.125473 8.530474 8.577717 8.961485 8.901599 9.240510 6.641495 5.558390 7.178324 7.086338 6.590784 5.522763 7.218467 6.855297 2.091485 2.695862 1.101177 2.484095 3.680694 3.127065 0.000000 5.096803 2.934800 3.289728 4.247118 4.730290 4.621133 5.385282 7.029346 7.325973 7.696165 7.010677 7.947017 7.522765 8.141145 8.198585 8.602070 6.650847 8.913050 6.845078 7.992443 8.274099 8.852934 8.459791 8.865659 6.016434 4.928599 6.442696 6.308204 6.650431 5.695511 7.464401 6.904644 2.145576 2.804250 1.108669 3.157264 3.806940 2.691925 1.782940 0.000000 4.365172 2.578270 3.159456 3.516267 3.873717 4.164848 5.000786 5.770800 6.459864 6.280811 5.725118 6.884896 6.891311 6.814531 6.649059 7.604533 5.728345 7.503344 6.874357 7.357887 8.226595 8.649229 8.336889 8.999415 6.287553 5.258827 6.974028 6.464031 6.655683 5.628315 7.279949 7.152221 2.093350 3.385466 1.098415 3.683724 4.185532 3.799216 1.778996 1.790170 0.000000 3.554913 2.534177 1.385450 3.575872 4.536335 2.413521 2.725509 5.709345 6.123502 6.808325 5.526195 7.139409 6.249517 7.496859 7.467090 7.980103 5.060869 8.559226 5.413507 5.584128 6.563715 7.346983 6.399449 7.143996 4.229801 3.433754 4.695649 4.018014 5.930128 5.313145 6.830026 6.389779 3.278264 3.998307 3.500108 4.982057 4.344617 3.753897 4.581042 3.161009 3.554149 0.000000 4.376675 3.460943 2.419823 4.464751 5.394209 3.221060 3.363526 6.055654 7.007522 7.135690 5.630497 7.922836 7.304091 8.034656 7.613341 8.843284 5.761183 9.049759 6.770413 6.259548 7.868456 8.615557 7.611084 8.496900 5.629415 4.860900 6.116913 5.306846 7.278367 6.598951 8.122854 7.787469 4.064984 5.016841 3.799605 5.868922 5.536379 4.800520 4.849254 3.356153 3.532444 1.451607 0.000000 4.567032 3.138876 2.422868 4.343536 5.200532 3.573215 3.918627 6.944523 6.961611 7.991980 6.873960 7.998961 6.902581 8.516161 8.708687 8.724268 6.120361 9.553303 5.549821 6.613795 6.781252 7.639262 6.774371 7.177999 4.250141 3.400978 4.404612 4.289136 5.951254 5.378866 6.964079 6.160749 3.427706 3.647103 3.637462 4.592547 4.066188 3.023959 4.575244 3.013273 4.070167 1.447350 2.452232 0.000000 5.262854 4.446950 3.314449 5.454245 6.411234 4.010098 3.936399 6.931528 7.874711 8.073017 6.441500 8.859998 8.111511 9.009430 8.546166 9.787072 6.592517 10.054818 7.382450 6.781512 8.407724 9.234578 8.089839 8.945147 6.118265 5.440383 6.460302 5.717649 8.005861 7.408815 8.901006 8.450518 5.019987 5.821560 4.722990 6.686716 6.334845 5.438853 5.735316 4.106212 4.533545 2.096921 1.100553 2.699467 0.000000 4.054890 3.644698 2.582424 4.363877 5.284893 2.947421 2.956740 5.327495 6.626908 6.425047 4.766199 7.492292 7.054184 7.461785 6.823798 8.479218 5.244779 8.475833 6.891852 5.702679 7.882545 8.559858 7.520987 8.605068 5.873390 5.198498 6.498826 5.416921 7.466430 6.802170 8.212683 8.107534 4.461217 5.585331 4.265281 6.436896 6.012599 5.546678 5.313417 4.059693 3.753387 2.099612 1.098717 3.386984 1.777244 0.000000 4.895657 3.584475 2.913242 4.717283 5.537344 3.919760 4.254254 6.497684 7.493653 7.442329 6.094562 8.285968 7.837113 8.308073 7.840924 9.172920 6.329358 9.232829 7.365152 7.118274 8.568890 9.263968 8.409575 9.214437 6.295067 5.405469 6.783853 6.118210 7.677703 6.882739 8.507523 8.142860 3.835834 4.842412 3.191796 5.536455 5.547294 4.648392 4.141522 2.657194 2.872982 2.140256 1.108296 2.800566 1.788726 1.787373 0.000000 5.420150 4.197025 3.313112 5.352295 6.245945 4.296281 4.419120 7.723112 7.830627 8.842181 7.557612 8.926156 7.746033 9.442338 9.539970 9.676508 6.907711 10.511794 6.269340 7.108056 7.388265 8.320465 7.297773 7.689439 4.864458 4.172829 4.852056 4.775583 6.809361 6.335356 7.846887 6.965354 4.514480 4.682544 4.592580 5.590892 5.088392 3.945790 5.504463 3.829166 4.966948 2.088960 2.693178 1.100930 2.470622 3.671413 3.139412 0.000000 5.097637 3.258300 2.929851 4.606917 5.345709 4.254773 4.758361 7.426595 7.460618 8.360846 7.379717 8.381248 7.438929 8.836010 9.024266 9.061680 6.703966 9.791457 6.148961 7.472772 7.484859 8.277440 7.589292 7.890295 4.970333 4.002008 5.122070 5.172599 6.305439 5.605861 7.301039 6.438024 3.092073 3.236050 2.991830 4.006387 3.915518 2.521095 3.796162 2.170607 3.586313 2.145963 2.807181 1.108517 3.144446 3.814570 2.704989 1.782738 0.000000 4.396335 3.107694 2.585356 4.149235 4.942529 3.570405 3.950646 6.933350 6.541856 7.959999 7.015461 7.627732 6.324663 8.322159 8.777748 8.265122 5.895755 9.370753 4.670541 6.344232 5.909320 6.793818 5.998367 6.223438 3.349770 2.535471 3.386526 3.556050 5.077345 4.618584 6.132438 5.197195 3.430784 3.311552 4.019781 4.322122 3.475006 2.658118 4.884768 3.574563 4.591669 2.092032 3.385004 1.098494 3.675801 4.183141 3.805671 1.778278 1.791378 0.000000 C16H27BIN4O(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 0 0 0 0 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,20,4,6,33,42,18;21,25,29,19/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(17,18);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,19.1;4.3/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHB4O1C3ICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s17;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:.121,.3156,-.4303;2.2809,.8942,-.1042;2.2613,-.2504,-.8655;.9458,1.1928,.152;.6168,1.9961,.6781;.9198,-.554,-1.0536;.5518,-1.3819,-1.5176;-1.8969,1.3703,-1.7009;-2.0289,.9987,.9244;-2.5098,2.5509,-1.5132;-1.6563,1.0734,-2.7298;-2.6249,2.1999,1.0122;-1.8889,.4192,1.8438;-2.8788,3.0688,-.1695;-2.7839,3.2169,-2.3384;-2.9868,2.6179,1.9581;-1.4892,.4383,-.4662;-3.3785,4.1715,-.0369;-.0398,-1.1606,2.9161;-2.2666,-1.7059,-.8472;-1.2738,-1.9092,3.2975;-2.0533,-1.2425,3.6979;-1.6969,-2.4468,2.4332;-1.0669,-2.6689,4.0801;.9919,-1.8713,2.1037;1.7499,-1.177,1.7062;1.5377,-2.6298,2.7036;.5343,-2.409,1.2566;.3538,.0685,3.6674;.9198,.7673,3.0273;-.5206,.6093,4.0605;1.0084,-.1605,4.5345;3.301,1.7029,.3736;3.8191,1.4213,1.6999;4.273,2.1859,-.5851;4.2792,2.3288,2.12;3.0014,1.1184,2.3679;4.5812,.6171,1.7035;4.7535,3.0964,-.1944;5.0749,1.4533,-.8072;3.7701,2.4457,-1.5265;3.2556,-1.0679,-1.3779;3.6318,-.8599,-2.7644;4.3326,-1.4498,-.4897;4.1078,-1.7696,-3.1607;2.7385,-.6563,-3.3708;4.3379,-.0157,-2.8952;4.8107,-2.3663,-.8686;5.121,-.6767,-.3918;3.9308,-1.6669,.5094; 0.2194088 0.1371041 0.1247913 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1242 1241 1241 1241 1242 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1242.37177413782 -1242.61037199843 -0.238597860617 -1242.85793145712 -0.247559458682 -1242.85830976640 -0.000378309284 -1242.85837374817 -0.000063981772 -1242.85838714152 -0.000013393349 -1242.85838831210 -0.000001170577 -1242.85838854549 -0.000000233392 -1242.85838856264 -0.000000017151 -1242.85838856548 -0.000000002841 -1242.85838856597 -0.000000000485 -1242.85838856606 -0.000000000091 -1242.85838857 12 0.7550 1.053328488074e+03 -7.471494216538e+03 2.853033019168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569681924 LenY= 1568103132 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. 0.7550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C N H N H C C C H C H C H H B O C I C H H H C H H H C H H H N C C H H H H H H N C C H H H H H H 13 13 13 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 0.00055 -0.00008 0.00011 0.00024 -0.00003 0.00031 -0.00001 -0.00009 0.00523 -0.00004 0.00000 0.00086 0.00010 0.00056 -0.00000 0.00004 0.00006 0.00005 0.09469 0.00000 -0.02712 0.00361 0.00928 0.02631 -0.02735 0.00360 0.02533 0.00903 -0.02854 0.00958 0.00338 0.02628 -0.00002 0.00015 0.00008 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00006 0.00009 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.62389 -0.09430 0.12400 0.07836 -0.14980 0.10028 -0.02956 -0.10028 5.88426 -0.03966 0.01103 0.96800 0.43105 0.62838 -0.01506 0.19504 0.08007 -0.02911 106.45050 0.00081 -30.49181 16.11570 41.46651 117.62105 -30.74607 16.10327 113.22285 40.36827 -32.08981 42.82507 15.10515 117.48880 -0.00509 0.16317 0.08681 -0.02023 -0.07646 -0.01617 0.00710 0.00756 0.00159 -0.01964 0.10600 0.02292 0.01619 0.00149 -0.00591 0.01177 0.00054 0.00444 0.22262 -0.03365 0.04425 0.02796 -0.05345 0.03578 -0.01055 -0.03578 2.09965 -0.01415 0.00394 0.34541 0.15381 0.22422 -0.00537 0.06959 0.02857 -0.01039 37.98419 0.00029 -10.88024 5.75048 14.79628 41.97012 -10.97096 5.74605 40.40073 14.40440 -11.45044 15.28105 5.38989 41.92293 -0.00181 0.05822 0.03098 -0.00722 -0.02728 -0.00577 0.00253 0.00270 0.00057 -0.00701 0.03782 0.00818 0.00578 0.00053 -0.00211 0.00420 0.00019 0.00159 0.20811 -0.03145 0.04136 0.02614 -0.04997 0.03345 -0.00986 -0.03345 1.96278 -0.01323 0.00368 0.32289 0.14378 0.20960 -0.00502 0.06506 0.02671 -0.00971 35.50807 0.00027 -10.17097 5.37562 13.83174 39.23416 -10.25579 5.37147 37.76708 13.46541 -10.70401 14.28491 5.03854 39.19005 -0.00170 0.05443 0.02896 -0.00675 -0.02551 -0.00539 0.00237 0.00252 0.00053 -0.00655 0.03536 0.00765 0.00540 0.00050 -0.00197 0.00393 0.00018 0.00148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.002145 -0.000325 -0.001549 -0.004167 -0.002295 -0.002026 -0.001562 -0.000553 -0.003884 -0.000416 -0.000503 -0.001193 0.004563 -0.000401 -0.000237 0.000021 -0.001532 -0.000120 -0.271105 -0.000449 0.003109 0.012302 0.006539 -0.000242 0.006488 0.010108 0.004017 -0.006574 -0.007677 -0.002357 -0.008991 -0.003108 0.000402 0.001332 0.000202 0.000637 0.002499 0.001504 0.000153 0.000324 -0.000021 0.000108 -0.000069 0.000756 -0.000019 -0.000234 0.000036 0.000467 0.000694 0.001561 -0.001818 -0.000366 -0.001807 0.001312 0.002317 -0.001988 -0.001514 -0.000400 0.002179 0.000095 -0.000395 0.003064 0.000483 0.000285 0.000019 0.001108 -0.001373 -0.000272 -0.163718 -0.001634 -0.001926 -0.009191 0.002512 0.002632 -0.002407 -0.009266 0.001954 0.001842 0.004215 0.011474 0.007943 -0.000327 -0.000124 -0.000540 -0.000122 0.000105 -0.000344 -0.000638 0.000022 -0.000261 -0.000077 -0.000840 -0.000502 -0.000829 -0.000352 -0.000450 -0.000345 -0.000528 -0.000596 -0.001295 0.003964 0.000691 0.003356 0.002855 -0.000022 0.004014 0.003075 0.000952 0.001705 0.000322 0.000898 -0.001871 -0.005047 0.000116 0.000218 -0.001130 0.002906 0.000392 0.434822 0.002083 -0.001183 -0.003111 -0.009052 -0.002390 -0.004081 -0.000842 -0.005972 0.004731 0.003462 -0.009117 0.001048 0.003435 -0.000278 -0.000792 -0.000080 -0.000742 -0.002155 -0.000866 -0.000175 -0.000063 0.000097 0.000732 0.000571 0.000073 0.000371 0.000684 0.000309 0.000061 -0.000098 -0.000266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.000247 0.001359 0.000344 0.001918 0.001127 0.000154 -0.000040 -0.000453 -0.005248 -0.000459 -0.000164 -0.001406 -0.012750 -0.001034 -0.000255 -0.001841 -0.001191 -0.001231 -0.336214 0.000396 0.010492 0.002303 0.012207 0.007274 -0.011999 -0.001979 -0.010693 -0.005200 0.006969 0.010366 -0.003589 0.004376 0.001209 0.001766 0.000555 0.001176 0.003175 0.000918 0.000489 0.000385 0.000410 0.000041 0.000016 -0.000122 -0.000060 0.000031 0.000101 -0.000255 0.000125 -0.000306 -0.000792 -0.002038 -0.001800 -0.002170 -0.000839 -0.001465 -0.000705 0.000728 0.004775 0.000519 0.000417 0.000619 0.007398 0.000960 0.000304 0.000339 0.002207 0.002237 0.532161 0.002311 -0.006278 -0.008817 0.003055 -0.005341 -0.006616 -0.010456 -0.003393 -0.006680 0.007300 0.002280 -0.002148 0.007896 -0.001061 -0.001327 -0.000565 -0.000282 -0.001014 -0.000679 -0.000351 -0.000543 -0.000487 -0.001301 -0.000689 -0.001148 -0.000511 -0.000502 -0.000532 -0.000826 -0.000815 -0.001777 -0.002304 -0.001958 -0.002282 -0.006886 -0.003156 -0.001244 0.000250 -0.000986 -0.009582 -0.000726 -0.000576 -0.001312 -0.007108 -0.001158 -0.000492 -0.000286 -0.002402 -0.000413 -0.625409 0.000668 -0.008680 -0.001437 0.002474 -0.008301 0.005426 0.000809 0.001890 0.011107 0.012310 0.003182 0.011031 0.007911 -0.000828 -0.000707 -0.000427 -0.000198 -0.000619 -0.000265 -0.000311 -0.000273 -0.000454 -0.000069 -0.000034 0.000027 0.000076 -0.000077 -0.000136 0.000178 -0.000093 0.000089 0.0733 0.9387 0.337 0.9904 -0.1083 0.0862 -0.1174 -0.3274 0.9376 -0.0026 -0.0022 0.0049 -0.352 -0.301 0.653 -0.126 -0.107 0.233 -0.118 -0.1 0.218 1 C 13 0.5525 0.4128 0.7241 -0.6506 0.7567 0.065 -0.5211 -0.507 0.6866 -0.002 -0.0017 0.0037 -0.266 -0.228 0.494 -0.095 -0.082 0.176 -0.089 -0.076 0.165 2 C 13 0.3715 0.8298 0.4164 0.8863 -0.4506 0.1071 -0.2765 -0.3293 0.9028 -0.0028 -0.0019 0.0047 -0.375 -0.26 0.636 -0.134 -0.093 0.227 -0.125 -0.087 0.212 3 C 13 0.2129 0.6979 0.6838 0.9552 -0.2959 0.0046 -0.2055 -0.6522 0.7297 -0.0048 -0.0048 0.0096 -0.187 -0.184 0.371 -0.067 -0.066 0.132 -0.062 -0.061 0.124 4 N 14 0.9738 -0.0896 0.2089 -0.1177 0.5872 0.8008 0.1944 0.8045 -0.5613 -0.0026 -0.0022 0.0048 -1.376 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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) GINC-NODO02 NSF 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1242.8583886 S2=0.754997 S2-1=0. 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