Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 82 83 401 (5D, 7F) def2SVP 114 114 C1[X(C17H19BIN2)] C1[X(C17H19BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 369.9107699999999 0 2 AuxInfo=1/0/N:33,37,2,1,3,6,4,14,13,5,12,11,20,18,17;21,22,26,23,25,24/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3C3C3C2C3C3HHHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s23;s24;s21s25;s21;s22;s23;s25;s26;s2;s18;s33;s33;s33;s17;s37;s37;s37;/rC:.9698,3.5464,-.2759;2.0246,3.5735,.6365;2.0448,2.6453,1.677;1.0222,1.7032,1.7904;-.0445,1.6411,.8745;-.0427,2.5939,-.1558;.9354,4.2726,-1.0919;2.8569,2.6594,2.4086;1.0581,.9981,2.628;-.8541,2.5848,-.888;-1.2013,.5396,1.0947;-.6087,-.9167,1.4292;.6983,-2.7394,1.5065;-.481,-3.058,2.1028;1.5924,-3.3266,1.3262;-.8248,-3.983,2.5537;.5905,-1.4242,1.1157;-1.2539,-1.9176,2.051;-2.0096,.8366,1.9596;-2.4717,.1144,-.7909;3.4446,-.5423,-.584;2.4418,.2535,-1.1472;1.4578,-.3241,-1.9647;1.553,-1.6816,-2.1767;2.5188,-2.5145,-1.6531;3.4877,-1.918,-.8321;4.1991,-.0801,.0559;2.4057,1.3244,-.9342;.6458,.2803,-2.376;2.5402,-3.587,-1.8629;4.2808,-2.5299,-.3937;2.8204,4.316,.5415;-2.6427,-1.7782,2.5124;-2.8503,-.7477,2.7124;-3.3079,-2.1355,1.7544;-2.7806,-2.3498,3.4063;1.6112,-.6518,.3929;2.1777,-.0697,1.0894;2.2643,-1.3218,-.1262;1.1346,-.0016,-.3107; /usr/local/CompChem/Gaussian/g16/g16 Output=48_PhI_p.log chk=48_PhI_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 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 127 12 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 5 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 21 22 22 22 23 23 24 25 25 26 26 33 33 33 37 37 37 2 6 7 3 32 4 8 5 9 6 11 10 12 19 20 17 18 14 15 17 16 18 37 33 22 26 27 39 23 28 40 24 29 25 26 30 31 39 34 35 36 38 39 40 1.3949 1.3953 1.0929 1.3945 1.0925 1.395 1.0931 1.4073 1.0955 1.4033 1.6124 1.093 1.6075 1.2205 2.313 1.3394 1.3433 1.3593 1.0848 1.3763 1.085 1.3787 1.47 1.47 1.3987 1.3985 1.0919 1.4867 1.4036 1.0925 1.5727 1.3773 1.0926 1.3786 1.4031 1.0931 1.0934 1.5331 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 22 26 27 21 21 21 23 23 28 22 22 24 23 24 24 26 21 21 25 25 31 18 18 18 34 34 35 17 17 17 38 38 39 21 26 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 25 25 25 26 26 26 26 26 33 33 33 33 33 33 37 37 37 37 37 37 39 39 40 6 7 7 3 32 32 4 8 8 5 9 9 6 11 11 5 10 10 12 19 20 19 20 20 17 18 18 15 17 17 16 18 18 13 37 37 14 33 33 26 27 39 27 39 23 28 40 28 40 40 24 29 29 25 26 30 30 25 31 31 39 39 34 35 36 35 36 36 38 39 40 39 40 40 37 37 37 120.3744 119.9561 119.6693 119.0825 120.4711 120.445 119.9689 120.1026 119.9269 122.1791 118.2134 119.6062 116.5397 119.0178 124.4033 121.8471 119.124 119.0277 112.5094 113.9362 114.0978 108.4886 101.8614 104.9903 128.6541 126.4574 104.8404 131.3863 106.297 122.3164 131.0736 106.0227 122.9033 111.4506 122.5286 125.9718 111.3706 121.8966 126.6048 120.6846 119.3742 81.5507 119.9412 126.1644 120.2044 120.1886 106.823 119.5909 70.1462 91.5964 116.5342 120.8405 122.5935 125.8369 116.6913 122.252 121.0565 120.0463 120.1107 119.8411 83.3192 127.7211 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 107.7968 162.5413 94.4807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 6 6 7 7 2 2 7 7 1 1 32 32 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 20 20 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 26 26 26 27 27 27 39 39 39 22 22 27 27 22 27 21 21 28 28 40 40 21 23 28 22 29 23 23 24 24 24 30 30 30 25 31 17 17 38 38 40 40 17 38 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 24 24 25 25 25 25 25 25 26 26 37 37 37 37 37 37 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 37 37 37 37 37 37 33 33 33 33 33 33 22 22 22 22 22 22 22 22 22 26 26 26 26 39 39 23 23 23 23 23 23 40 40 40 24 24 25 25 26 26 26 26 26 26 39 39 39 39 39 39 39 39 40 40 40 3 32 3 32 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 20 12 19 20 17 18 17 18 17 18 13 37 13 37 14 33 14 33 16 18 16 18 12 37 12 37 12 33 12 33 38 39 40 38 39 40 34 35 36 34 35 36 23 28 40 23 28 40 23 28 40 25 31 25 31 37 37 24 29 24 29 24 29 37 37 37 25 25 26 30 21 31 39 21 31 39 37 37 21 26 21 26 21 26 22 22 22 -0.6794 179.7416 179.4853 -0.0936 0.2226 -179.3864 -179.9416 0.4493 0.2997 -179.2444 179.8788 0.3347 0.5548 -179.0211 -179.9003 0.5238 -0.9829 -178.8068 178.5872 0.7634 0.5928 -179.7978 178.2863 -2.1043 -46.06 77.9625 -161.4698 136.2996 -99.6778 20.8898 -24.8506 158.0638 -151.8384 31.076 97.7409 -79.3447 -176.2904 1.3045 1.285 178.8799 176.2518 0.1096 -1.3941 -177.5362 0.2644 -179.992 -179.9097 -0.1661 -0.7094 -178.2038 179.136 1.6417 0.9911 176.9107 -179.2391 -3.3195 85.4052 -154.5948 -34.5948 -97.361 22.639 142.639 -26.8988 93.1013 -146.8988 157.5777 -82.4223 37.5777 0.4149 178.9476 76.8506 -179.5529 -1.0203 -103.1172 -52.6128 125.9199 23.823 -0.0156 179.4857 179.952 -0.5466 -53.9971 66.3783 -0.579 177.4199 -179.1204 -1.1215 -98.9655 79.0334 3.4867 120.2058 -118.7868 0.3871 -177.5735 -0.0051 -179.8229 -0.1873 -179.69 50.2965 179.6328 0.1301 -129.8833 -143.5077 93.6195 -167.4563 -155.8872 -47.4564 -35.8872 72.5437 84.1128 -162.7875 77.2125 -42.7875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 423 A 401 A 700 423 1944.8760339272 40 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 56 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00109 0.00146 0.00190 0.00234 0.00331 0.00418 0.00687 0.01083 0.01432 0.01496 0.01787 0.02001 0.02032 0.02087 0.02105 0.02128 0.02143 0.02153 0.02158 0.02165 0.02170 0.02225 0.02279 0.02345 0.02443 0.02576 0.02994 0.03215 0.03496 0.03689 0.03804 0.03917 0.04466 0.05123 0.05754 0.06106 0.06938 0.07440 0.07613 0.08695 0.09140 0.09446 0.10455 0.11243 0.11524 0.11874 0.14891 0.15927 0.15981 0.15994 0.16000 0.16004 0.16005 0.16009 0.16024 0.16036 0.16095 0.16214 0.16474 0.16659 0.19706 0.19794 0.22000 0.22044 0.22378 0.22959 0.23269 0.23504 0.23594 0.23837 0.24526 0.25337 0.26129 0.26860 0.28111 0.33342 0.34192 0.34434 0.34457 0.34465 0.34481 0.34492 0.34524 0.34549 0.34564 0.34642 0.35211 0.35417 0.35479 0.35994 0.36607 0.37238 0.37387 0.37543 0.37713 0.39768 0.41035 0.41483 0.41826 0.42216 0.44117 0.45227 0.45816 0.46065 0.46374 0.46477 0.46575 0.47011 0.49468 0.49724 0.52194 0.56589 0.70290 -1.63868498e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.63295 2.63862 2.06550 2.63711 2.06470 2.63380 2.06577 2.65862 2.07064 2.64695 3.04106 2.06620 3.04675 2.30065 4.38268 2.54981 2.55168 2.56458 2.05061 2.60099 2.05137 2.60306 2.75089 2.74582 2.63913 2.63863 2.06347 5.89594 2.64882 2.06520 5.43243 2.60289 2.06607 2.60480 2.65194 2.06574 2.06554 5.74522 2.07292 2.07537 2.07154 2.07486 2.07318 2.06860 2.10075 2.09351 2.08893 2.08004 2.10219 2.10091 2.09294 2.09585 2.09437 2.12963 2.07181 2.08174 2.03948 2.03965 2.20395 2.12331 2.08025 2.07961 1.97997 1.95383 2.00980 1.89377 1.79561 1.81660 2.25513 2.18127 1.84676 2.28500 1.86637 2.13147 2.28411 1.86183 2.13721 1.92424 2.19573 2.16242 1.92557 2.17524 2.18105 2.10588 2.08806 1.38774 2.08923 2.05186 2.09914 2.10724 1.61745 2.07655 1.59237 1.48090 2.03412 2.09856 2.15029 2.19557 2.03455 2.13802 2.11057 2.09707 2.09728 2.08882 1.32376 2.00539 1.92749 1.91314 1.89417 1.90042 1.91428 1.91434 1.93056 1.88984 1.90913 1.93338 1.90080 1.89978 1.96885 2.42017 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2.64695 3.04106 2.06620 3.04676 2.30066 4.38265 2.54982 2.55169 2.56458 2.05061 2.60100 2.05137 2.60306 2.75088 2.74581 2.63913 2.63864 2.06347 5.89563 2.64882 2.06519 5.43345 2.60289 2.06607 2.60480 2.65194 2.06573 2.06554 5.74479 2.07292 2.07537 2.07154 2.07486 2.07318 2.06859 2.10075 2.09351 2.08893 2.08004 2.10220 2.10091 2.09295 2.09585 2.09437 2.12963 2.07181 2.08174 2.03948 2.03966 2.20394 2.12331 2.08024 2.07961 1.98000 1.95380 2.00980 1.89376 1.79562 1.81659 2.25517 2.18123 1.84675 2.28500 1.86637 2.13147 2.28411 1.86183 2.13721 1.92424 2.19577 2.16237 1.92557 2.17525 2.18104 2.10590 2.08806 1.38781 2.08922 2.05190 2.09913 2.10724 1.61717 2.07656 1.59256 1.48097 2.03412 2.09857 2.15028 2.19558 2.03455 2.13801 2.11058 2.09706 2.09728 2.08883 1.32374 2.00541 1.92748 1.91315 1.89418 1.90040 1.91429 1.91436 1.93058 1.88983 1.90920 1.93336 1.90076 1.89977 1.96900 2.42038 1.95299 -0.01152 3.13900 3.13013 -0.00254 -0.00021 -3.13519 3.14133 0.00635 0.00651 -3.12786 3.13919 0.00481 0.01041 -3.13351 -3.13839 0.00087 -0.02144 3.10543 3.12250 -0.03381 0.01628 -3.13192 -3.10902 0.02596 -1.07629 1.07411 -3.13876 2.04901 -2.08378 -0.01346 -0.55638 2.59482 -2.73940 0.41180 1.62633 -1.50565 -3.13392 -0.03420 -0.00052 3.09921 3.13156 0.04300 -0.00229 -3.09085 0.01581 -3.11740 3.12884 -0.00437 0.00312 -3.09756 3.11924 0.01855 0.00423 3.09258 -3.12985 -0.04150 1.40200 -2.75964 -0.69167 -1.78691 0.33462 2.40260 -1.13746 0.95633 3.04679 2.06482 -2.12457 -0.03411 -0.00236 3.11461 1.62076 -3.13859 -0.02162 -1.51547 -1.11647 2.00050 0.50666 0.00549 -3.14119 -3.14147 -0.00496 -0.80413 1.25674 -0.00450 3.11531 -3.12190 -0.00209 -1.64174 1.47807 -1.35844 0.74263 2.81932 0.00905 -3.11006 -0.00605 -3.13793 -0.00151 -3.13804 1.21028 3.13053 -0.00600 -1.94086 -1.99464 2.25552 1.86729 1.78039 -2.29607 -2.38297 -0.20667 -0.29356 -1.42521 2.74610 0.63656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001219 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.994705e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 21 22 22 22 23 23 24 25 25 26 26 33 33 33 37 37 37 2 6 7 3 32 4 8 5 9 6 11 10 12 19 20 17 18 14 15 17 16 18 37 33 22 26 27 39 23 28 40 24 29 25 26 30 31 39 34 35 36 38 39 40 1.3933 1.3963 1.093 1.3955 1.0926 1.3937 1.0932 1.4069 1.0957 1.4007 1.6093 1.0934 1.6123 1.2175 2.3192 1.3493 1.3503 1.3571 1.0851 1.3764 1.0855 1.3775 1.4557 1.453 1.3966 1.3963 1.0919 3.12 1.4017 1.0929 2.8747 1.3774 1.0933 1.3784 1.4033 1.0931 1.093 3.0402 1.0969 1.0982 1.0962 1.098 1.0971 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 22 26 27 21 21 21 23 23 28 22 22 24 23 24 24 26 21 21 25 25 31 18 18 18 34 34 35 17 17 17 38 38 39 21 26 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 25 25 25 26 26 26 26 26 33 33 33 33 33 33 37 37 37 37 37 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 6 7 7 2 2 7 7 1 1 32 32 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 20 20 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 26 26 26 27 27 27 39 39 39 22 22 27 27 22 27 21 21 28 28 40 40 21 23 28 22 29 23 23 24 24 24 30 30 30 25 31 17 17 38 38 40 40 17 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 24 24 25 25 25 25 25 25 26 26 37 37 37 37 37 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 37 37 37 37 37 37 33 33 33 33 33 33 22 22 22 22 22 22 22 22 22 26 26 26 26 39 39 23 23 23 23 23 23 40 40 40 24 24 25 25 26 26 26 26 26 26 39 39 39 39 39 39 39 39 40 40 3 32 3 32 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 20 12 19 20 17 18 17 18 17 18 13 37 13 37 14 33 14 33 16 18 16 18 12 37 12 37 12 33 12 33 38 39 40 38 39 40 34 35 36 34 35 36 23 28 40 23 28 40 23 28 40 25 31 25 31 37 37 24 29 24 29 24 29 37 37 37 25 25 26 30 21 31 39 21 31 39 37 37 21 26 21 26 21 26 22 22 -0.6603 179.8515 179.3428 -0.1455 -0.012 -179.633 179.9849 0.364 0.3734 -179.2132 179.8621 0.2754 0.5968 -179.5372 -179.8162 0.0497 -1.229 177.9249 178.9058 -1.9403 0.9336 -179.4453 -178.1301 1.491 -61.6705 61.539 -179.8389 117.3931 -119.3974 -0.7753 -31.8841 148.6646 -156.9635 23.5852 93.1742 -86.2771 -179.5631 -1.9645 -0.0303 177.5682 179.4291 2.4656 -0.1291 -177.0925 0.9054 -178.6113 179.269 -0.2477 0.1778 -177.4759 178.7178 1.0641 0.2395 177.1906 -179.3275 -2.3763 80.3047 -158.1385 -39.6534 -102.4099 19.1469 137.632 -65.1984 54.7692 174.542 118.2767 -121.7557 -1.9829 -0.1374 178.4537 92.8584 -179.8274 -1.2363 -86.8316 -63.9729 114.6182 29.0229 0.3164 -179.9728 -179.9938 -0.283 -46.0514 72.026 -0.2574 178.4939 -178.8732 -0.1218 -94.0769 84.6745 -77.809 42.5739 161.5599 0.5196 -178.1912 -0.3483 -179.7921 -0.0865 -179.7987 69.3424 179.3666 -0.3455 -111.2045 -114.2555 129.2609 106.9954 102.0034 -131.5473 -136.5393 -11.8297 -16.8217 -81.6661 157.3347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0433891878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9107699999999 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4.950700 5.959782 4.789651 6.750507 4.487859 6.134775 6.993390 5.272810 0.000000 6.026341 6.915428 7.024089 6.275229 5.262383 5.136997 6.268415 7.913043 6.714684 4.653033 4.882132 4.434721 4.386802 5.159157 4.493090 5.947747 3.868353 5.166020 5.988074 4.051576 1.396568 0.000000 6.713839 7.461847 7.311000 6.380577 5.464155 5.686445 7.139708 8.122682 6.595588 5.325889 4.744242 3.927069 3.516176 4.119757 3.636382 4.769193 3.372902 4.326375 5.728470 4.079823 2.426679 1.401694 0.000000 7.475074 8.045259 7.796078 6.933697 6.238956 6.568109 7.947281 8.482236 7.036901 6.367720 5.593810 4.475727 3.314095 4.083575 3.032101 4.574083 3.611741 4.701962 6.562010 5.317576 2.721424 2.363828 1.377391 0.000000 7.691082 8.188042 8.045034 7.385869 6.809680 6.995947 8.074985 8.671606 7.566517 6.859464 6.448787 5.366809 4.022250 5.040651 3.441426 5.550562 4.280013 5.744186 7.504782 6.328447 2.426441 2.813392 2.453209 1.378402 0.000000 7.084971 7.681931 7.774068 7.281896 6.632887 6.540752 7.302276 8.466244 7.658163 6.332994 6.533375 5.734652 4.796701 5.912277 4.337670 6.584115 4.670704 6.387534 7.686621 6.289452 1.396306 2.426682 2.815182 2.366413 1.403347 0.000000 6.020061 6.896979 7.334807 6.973754 6.099199 5.579370 5.964290 8.187076 7.616490 5.141313 6.248282 5.984555 5.839025 6.872706 5.711214 7.720984 5.209914 6.929325 7.442863 5.635438 1.091940 2.156605 3.413246 3.813363 3.414031 2.157085 0.000000 5.611926 6.659403 6.878895 6.120955 4.947299 4.658165 5.770722 7.851246 6.657005 3.987392 4.582761 4.493579 4.953163 5.582795 5.248299 6.420906 4.213758 5.320102 5.650882 3.375223 2.169060 1.092854 2.154838 3.357629 3.906063 3.419692 2.495183 0.000000 6.859496 7.634856 7.391422 6.314534 5.326484 5.682729 7.351089 8.222707 6.446230 5.278845 4.327824 3.567823 3.515836 3.758003 3.898652 4.346829 3.380387 3.774819 5.161822 3.450355 3.417695 2.168784 1.093317 2.177575 3.445695 3.908271 4.315263 2.481766 0.000000 8.509023 8.883097 8.664917 8.049308 7.612781 7.877126 8.925477 9.191308 8.143182 7.826214 7.264198 6.051801 4.387956 5.401783 3.588080 5.766654 4.889522 6.300081 8.279292 7.313341 3.422235 3.906479 3.440746 2.171204 1.093140 2.177420 4.323252 4.999152 4.345720 0.000000 7.511101 8.034034 8.209863 7.878222 7.330474 7.146638 7.645604 8.840256 8.294462 6.992599 7.401248 6.628954 5.606902 6.799806 5.028792 7.460698 5.490865 7.325475 8.575800 7.259414 2.162927 3.416176 3.908210 3.364903 2.164070 1.093039 2.486640 4.321929 5.001278 2.506424 0.000000 2.162834 1.092590 2.164039 3.407518 3.928338 3.412548 2.492628 2.495911 4.301515 4.306325 5.533181 6.289876 7.413021 8.138645 7.807180 9.164775 6.211564 7.511167 6.081187 6.946977 7.711812 7.735569 8.360121 8.884146 8.903020 8.309592 7.470885 7.501063 8.607380 9.551762 8.541508 0.000000 7.007292 7.253182 6.341899 4.961454 4.575125 5.783050 7.931090 6.854598 4.396459 5.933750 3.103305 2.482862 3.599759 2.510533 4.636311 2.806501 3.561682 1.453023 2.718780 3.999702 7.313045 6.203540 5.346871 5.855298 7.012100 7.670238 8.082607 6.195175 4.576846 7.585675 8.652305 8.313382 0.000000 6.843660 6.950320 5.939862 4.592143 4.415773 5.708266 7.819031 6.358888 3.905872 5.995802 3.120638 2.847935 4.203137 3.212985 5.247251 3.533419 4.013290 2.104202 2.393780 4.421047 8.028091 6.969454 6.232917 6.754105 7.835394 8.417627 8.726371 6.898727 5.519778 8.402898 9.357859 7.981964 1.096942 0.000000 6.957476 7.397152 6.646576 5.254338 4.595571 5.640135 7.792791 7.289694 4.878686 5.601071 3.004564 2.771613 4.173886 3.223595 5.213158 3.579960 3.943429 2.094941 2.615253 3.278161 7.158522 5.931063 5.156278 5.883080 7.117110 7.679688 7.877993 5.765907 4.259307 7.802405 8.708116 8.482900 1.098236 1.785862 0.000000 8.055796 8.260765 7.297915 5.938639 5.628090 6.842884 8.984443 7.737705 5.288901 6.982837 4.174293 3.348487 3.892585 2.592588 4.814515 2.434449 4.208365 2.079727 3.804535 4.907580 7.867688 6.766568 5.739946 6.080857 7.269277 8.090917 8.720514 6.862523 4.944245 7.732001 9.076671 9.307414 1.096212 1.793006 1.794106 0.000000 4.229877 4.493751 4.143860 3.451739 3.091617 3.551189 4.948261 4.817105 3.730114 3.886686 3.221158 2.497594 2.499679 3.599249 2.780430 4.633050 1.455709 3.570110 4.326424 4.283234 3.686673 3.436824 3.446612 3.682108 3.947533 3.931349 4.214531 3.802494 3.819241 4.622058 4.595218 5.344995 4.922936 5.289266 5.180671 5.640532 0.000000 3.753243 3.716038 3.282567 2.841363 2.891570 3.369735 4.551272 3.846375 3.163873 3.981830 3.462768 2.966549 3.110851 4.162514 3.350016 5.182886 2.109508 4.069353 4.466376 4.924577 4.528797 4.435349 4.540680 4.709745 4.825887 4.720803 4.898556 4.726233 4.900124 5.388255 5.215858 4.493227 5.369798 5.531786 5.733311 6.130198 1.097967 0.000000 5.072158 5.327901 5.058862 4.492896 4.174329 4.504092 5.671200 5.651083 4.731395 4.742127 4.242389 3.332056 2.594907 3.882161 2.443961 4.801549 2.079545 4.189120 5.344350 5.028934 3.119995 3.177802 3.158313 3.045559 3.020905 3.040241 3.752270 3.823522 3.793367 3.614145 3.638150 6.072988 5.605026 6.090377 5.882976 6.185091 1.097080 1.806548 0.000000 3.673177 4.261712 4.187505 3.504971 2.754077 2.872222 4.264407 5.042932 4.022406 2.978218 2.957004 2.706982 3.287170 4.215637 3.674776 5.271650 2.091694 3.926479 4.162967 3.575370 3.254059 2.874719 3.225312 3.821712 4.158655 3.881007 3.623944 2.982321 3.564532 5.011709 4.596904 5.149053 5.130460 5.513932 5.162233 5.949143 1.094654 1.784021 1.782651 0.000000 C17H19BIN2(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 0 369.9107699999999 AuxInfo=1/0/N:33,37,2,1,3,6,4,14,13,5,12,11,20,18,17;21,22,26,23,25,24/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3C3C3C2C3C3HHHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s23;s24;s21s25;s21;s22;s23;s25;s26;s2;s18;s33;s33;s33;s17;s37;s37;s37;/rC:-3.0296,2.673,-.9858;-3.5615,3.2101,.1846;-3.4785,2.4766,1.3688;-2.862,1.2266,1.3705;-2.2993,.6708,.207;-2.4091,1.4222,-.97;-3.0972,3.2319,-1.9227;-3.9023,2.8782,2.293;-2.8147,.6643,2.3098;-1.993,1.0217,-1.8984;-1.5733,-.7571,.3608;-.312,-.7305,1.3648;1.4928,-.1321,2.5417;1.2044,-1.4192,2.8611;2.2956,.5193,2.8715;1.6984,-2.1114,3.5358;.5534,.2726,1.6207;.0902,-1.7677,2.1301;-2.345,-1.6222,.7327;-.6621,-1.6151,-1.5916;3.145,2.033,-1.5926;2.6415,.7304,-1.6033;3.0336,-.1868,-.6185;3.9255,.2689,.3271;4.452,1.5411,.3918;4.0412,2.4418,-.603;2.8304,2.7398,-2.3631;1.9208,.4164,-2.3624;2.6203,-1.199,-.613;5.161,1.8447,1.1665;4.4299,3.4634,-.602;-4.0452,4.1898,.1743;-.5248,-3.0842,2.126;-1.5538,-3.0274,2.5018;-.5417,-3.48,1.1017;.0667,-3.747,2.7682;.5498,1.5831,.987;-.2059,2.233,1.4473;1.5518,2.0178,1.0899;.3205,1.4712,-.0775; 0.2464083 0.1856039 0.1670291 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= 422 422 422 422 422 MxSgAt= 40 MxSgA2= 40. 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= 422 422 422 422 422 MxSgAt= 40 MxSgA2= 40. 1 0.7637 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 C C C C C C H H H H B C C C H H N N H I C C C C C C H H H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 13 13 1 1 14 14 1 127 13 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 0.00006 0.00009 0.00004 0.00010 0.00010 0.00007 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00075 -0.00006 0.00005 -0.00001 0.00002 0.00301 -0.00005 -0.00000 -0.00000 -0.01365 0.06304 -0.00023 0.55284 0.00695 0.05898 0.00110 0.00196 0.01094 0.01061 0.00212 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00042 -0.00107 0.00005 0.00038 0.06862 0.09602 0.04427 0.10760 0.11034 0.07805 -0.00810 -0.00552 -0.03156 0.00354 0.03161 -0.84540 -0.06211 0.05882 -0.05472 0.07897 0.97290 -0.01527 -0.00458 -0.00001 -15.34267 70.86406 -0.26369 621.50083 7.80825 66.30759 4.91079 8.75912 48.90433 47.44428 9.47148 -0.00927 -0.03603 0.00371 0.00701 -0.00774 0.47043 -4.76831 0.23114 1.70843 0.02449 0.03426 0.01580 0.03839 0.03937 0.02785 -0.00289 -0.00197 -0.01126 0.00126 0.01128 -0.30166 -0.02216 0.02099 -0.01952 0.02818 0.34716 -0.00545 -0.00163 -0.00000 -5.47465 25.28606 -0.09409 221.76695 2.78618 23.66020 1.75229 3.12547 17.45028 16.92930 3.37966 -0.00331 -0.01286 0.00132 0.00250 -0.00276 0.16786 -1.70145 0.08248 0.60961 0.02289 0.03203 0.01477 0.03589 0.03680 0.02603 -0.00270 -0.00184 -0.01053 0.00118 0.01054 -0.28199 -0.02072 0.01962 -0.01825 0.02634 0.32453 -0.00509 -0.00153 -0.00000 -5.11776 23.63771 -0.08796 207.31036 2.60455 22.11783 1.63806 2.92173 16.31273 15.82571 3.15935 -0.00309 -0.01202 0.00124 0.00234 -0.00258 0.15692 -1.59054 0.07710 0.56987 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 -0.000810 -0.000704 -0.000723 -0.000907 -0.000831 -0.000914 -0.000638 -0.000443 -0.000753 -0.000649 -0.000192 -0.000327 -0.001761 -0.000146 -0.001748 -0.000102 -0.001671 0.000130 -0.000031 0.001126 -0.008366 0.021310 -0.046789 0.255630 -0.003346 0.014389 -0.000884 -0.004817 -0.010535 -0.006453 0.001171 -0.000359 0.000261 0.000185 0.000590 0.000148 -0.003390 -0.002209 -0.009964 -0.001197 0.001226 0.000672 0.000076 -0.000084 0.000416 0.001223 0.001135 -0.000101 -0.000442 0.001374 -0.000334 -0.001338 -0.001168 -0.000884 -0.000910 -0.000437 -0.003301 -0.001082 -0.000251 -0.000055 0.021787 -0.039722 0.091010 -0.458198 0.026751 -0.046686 0.001323 0.008184 0.022057 0.016813 0.000015 0.000451 -0.000554 -0.000429 -0.000596 -0.000398 -0.003529 -0.002248 -0.006650 -0.000248 -0.000416 0.000032 0.000647 0.000991 0.000415 -0.000309 -0.000498 0.000544 0.001194 -0.000725 0.000525 0.001665 0.002929 0.001029 0.002658 0.000539 0.004972 0.000952 0.000281 -0.001071 -0.013421 0.018412 -0.044221 0.202567 -0.023405 0.032297 -0.000439 -0.003367 -0.011521 -0.010359 -0.001186 -0.000091 0.000294 0.000244 0.000007 0.000251 0.006919 0.004457 0.016614 0.001445 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 -0.000139 0.000165 0.000137 -0.000126 -0.000634 -0.000785 0.000061 0.000179 -0.000029 -0.000972 -0.000865 -0.000349 0.000536 0.000439 0.000423 0.000430 0.001355 -0.000073 -0.000470 -0.001816 -0.005282 0.026079 0.007865 0.261097 -0.053074 0.014445 -0.000602 0.003129 -0.003446 -0.012159 -0.006546 0.000346 -0.000058 -0.000187 -0.000032 0.000036 0.002195 -0.000285 -0.004433 0.001054 -0.000043 0.000120 0.000139 -0.000288 -0.000675 -0.000478 0.000040 0.000292 -0.000201 -0.000303 -0.001308 -0.001794 -0.001611 -0.001518 -0.000811 -0.000885 -0.003823 -0.001382 -0.000739 -0.001138 0.045125 0.013953 0.081475 0.611717 0.085126 0.017464 0.002049 0.001428 0.000272 0.003556 0.005478 0.000228 -0.000840 -0.000693 -0.000848 -0.000595 -0.002929 0.000962 0.005245 -0.005502 0.001064 0.001129 0.001117 0.001392 0.001667 0.001564 0.000494 0.000665 0.000781 0.000951 0.001216 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-0.026557877 -0.002092659 0.048034467 0.107883527 0.023880401 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7630 0.7624 0.7621 0.7621 0.7620 0.7619 0.7617 0.7616 0.7616 0.7616 0.7616 0.7615 0.7615 0.7615 0.7616 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 open 1 1 1 -1090.53391717859 -1090.53391799023 -0.000000811639 -1090.53391804145 -0.000000051221 -1090.53391804325 -0.000000001803 -1090.53391804437 -0.000000001112 -1090.53391804450 -0.000000000136 -1090.53391804456 -0.000000000060 -1090.53391804458 -0.000000000022 -1090.53391804462 -0.000000000040 -1090.53391804 9 0.7615 8.972253753309e+02 -6.153089302193e+03 2.321447783247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572495614 LenY= 1572316244 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1090.533918 0.761488 0. 0.75007 3.909E-9 2.547E-6 3.3576944,-1.2527598,-2.1049346,6.8806357,-5.3254715,-9.42625 C01 [X(C17H19B1I1N2)] 1.1729445 -2.184103 1.3526598 0.000001795 0.000000542 -0.000001542 0.000001670 0.000000811 -0.000002917 0.000001193 0.000000408 -0.000001187 0.000000133 0.000001845 0.000000746 0.000000938 0.000001688 -0.000003088 -0.000001193 -0.000001283 -0.000000438 0.000001325 -0.000000553 -0.000002195 0.000001810 0.000001174 -0.000001502 0.000001691 0.000001166 -0.000000147 0.000001263 -0.000000511 -0.000001385 0.000001478 0.000001736 0.000002752 -0.000004194 0.000000283 0.000001208 0.000000048 0.000002629 0.000001874 0.000000445 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AuxInfo=1/0/N:33,37,2,1,3,6,4,14,13,5,12,11,20,18,17;21,22,26,23,25,24/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3C3C3C2C3C3HHHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s23;s24;s21s25;s21;s22;s23;s25;s26;s2;s18;s33;s33;s33;s17;s37;s37;s37;/rC:1.385,3.9354,.7789;1.7644,4.0434,2.1151;1.2115,3.1695,3.0522;.298,2.1994,2.6436;-.0862,2.0563,1.2978;.4733,2.9555,.381;1.802,4.6203,.0361;1.489,3.2495,4.1065;-.1296,1.5286,3.3971;.1937,2.884,-.6736;-1.1098,.8623,.9568;-.5247,-.601,1.2969;.8084,-2.3681,1.6142;-.4623,-2.7607,1.884;1.7412,-2.9225,1.6254;-.8583,-3.7239,2.1904;.7501,-1.0411,1.2535;-1.2665,-1.6599,1.6865;-2.1738,.9966,1.5332;-1.6986,.6769,-1.2788;3.1197,-1.0407,-2.5577;1.7269,-1.1166,-2.4887;1.1085,-2.2207,-1.886;1.9423,-3.1971,-1.3875;3.3201,-3.1755,-1.4219;3.9154,-2.058,-2.027;3.5907,-.1745,-3.027;1.1034,-.3094,-2.8812;.0188,-2.268,-1.8103;3.9307,-3.984,-1.0116;5.0048,-1.9901,-2.0851;2.4795,4.8082,2.4276;-2.7143,-1.6536,1.8091;-3.0284,-.9662,2.6042;-3.1632,-1.329,.8608;-3.0482,-2.6703,2.0468;1.9063,-.2619,.8353;2.2495,.3886,1.6506;2.6989,-.9575,.5326;1.6342,.3596,-.0238; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 114 C1[X(C17H19BIN2)] 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 0 369.9107699999999 AuxInfo=1/0/N:33,37,2,1,3,6,4,14,13,5,12,11,20,18,17;21,22,26,23,25,24/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3C3C3C2C3C3HHHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s23;s24;s21s25;s21;s22;s23;s25;s26;s2;s18;s33;s33;s33;s17;s37;s37;s37;/rC:1.385,3.9354,.7789;1.7644,4.0434,2.1151;1.2115,3.1695,3.0522;.298,2.1994,2.6436;-.0862,2.0563,1.2978;.4733,2.9555,.381;1.802,4.6203,.0361;1.489,3.2495,4.1065;-.1296,1.5286,3.3971;.1937,2.884,-.6736;-1.1098,.8623,.9568;-.5247,-.601,1.2969;.8084,-2.3681,1.6142;-.4623,-2.7607,1.884;1.7412,-2.9225,1.6254;-.8583,-3.7239,2.1904;.7501,-1.0411,1.2535;-1.2665,-1.6599,1.6865;-2.1738,.9966,1.5332;-1.6986,.6769,-1.2788;3.1197,-1.0407,-2.5577;1.7269,-1.1166,-2.4887;1.1085,-2.2207,-1.886;1.9423,-3.1971,-1.3875;3.3201,-3.1755,-1.4219;3.9154,-2.058,-2.027;3.5907,-.1745,-3.027;1.1034,-.3094,-2.8812;.0188,-2.268,-1.8103;3.9307,-3.984,-1.0116;5.0048,-1.9901,-2.0851;2.4795,4.8082,2.4276;-2.7143,-1.6536,1.8091;-3.0284,-.9662,2.6042;-3.1632,-1.329,.8608;-3.0482,-2.6703,2.0468;1.9063,-.2619,.8353;2.2495,.3886,1.6506;2.6989,-.9575,.5326;1.6342,.3596,-.0238; 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 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 127 12 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 5 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_PhI_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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 21 22 22 22 23 23 24 25 25 26 26 33 33 33 37 37 37 2 6 7 3 32 4 8 5 9 6 11 10 12 19 20 17 18 14 15 17 16 18 37 33 22 26 27 39 23 28 40 24 29 25 26 30 31 39 34 35 36 38 39 40 1.3933 1.3963 1.093 1.3955 1.0926 1.3937 1.0932 1.4069 1.0957 1.4007 1.6093 1.0934 1.6123 1.2175 2.3192 1.3493 1.3503 1.3571 1.0851 1.3764 1.0855 1.3775 1.4557 1.453 1.3966 1.3963 1.0919 3.12 1.4017 1.0929 2.8747 1.3774 1.0933 1.3784 1.4033 1.0931 1.093 3.0402 1.0969 1.0982 1.0962 1.098 1.0971 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 22 26 27 21 21 21 23 23 28 22 22 24 23 24 24 26 21 21 25 25 31 18 18 18 34 34 35 17 17 17 38 38 39 21 26 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 25 25 25 26 26 26 26 26 33 33 33 33 33 33 37 37 37 37 37 37 39 39 40 6 7 7 3 32 32 4 8 8 5 9 9 6 11 11 5 10 10 12 19 20 19 20 20 17 18 18 15 17 17 16 18 18 13 37 37 14 33 33 26 27 39 27 39 23 28 40 28 40 40 24 29 29 25 26 30 30 25 31 31 39 39 34 35 36 35 36 36 38 39 40 39 40 40 37 37 37 120.364 119.949 119.687 119.1776 120.4469 120.3735 119.9168 120.0832 119.9987 122.0191 118.7061 119.2747 116.8535 116.8632 126.2772 121.657 119.1893 119.1527 113.4441 111.9461 115.1531 108.5048 102.8809 104.0834 129.2093 124.9775 105.8115 130.9209 106.9352 122.124 130.8701 106.6752 122.453 110.2506 125.8058 123.8974 110.3269 124.6321 124.9652 120.6583 119.6371 79.5118 119.7039 117.5627 120.2718 120.7362 92.6732 118.9773 91.2363 84.8492 116.5464 120.2386 123.2025 125.797 116.5713 122.4997 120.9266 120.1531 120.1655 119.6807 75.846 114.9004 110.4373 109.6148 108.5282 108.8861 109.6799 109.6837 110.6132 108.2796 109.3853 110.7748 108.9076 108.8494 112.8069 138.6654 111.9199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 6 6 7 7 2 2 7 7 1 1 32 32 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 20 20 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 26 26 26 27 27 27 39 39 39 22 22 27 27 22 27 21 21 28 28 40 40 21 23 28 22 29 23 23 24 24 24 30 30 30 25 31 17 17 38 38 40 40 17 38 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 24 24 25 25 25 25 25 25 26 26 37 37 37 37 37 37 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 37 37 37 37 37 37 33 33 33 33 33 33 22 22 22 22 22 22 22 22 22 26 26 26 26 39 39 23 23 23 23 23 23 40 40 40 24 24 25 25 26 26 26 26 26 26 39 39 39 39 39 39 39 39 40 40 40 3 32 3 32 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 20 12 19 20 17 18 17 18 17 18 13 37 13 37 14 33 14 33 16 18 16 18 12 37 12 37 12 33 12 33 38 39 40 38 39 40 34 35 36 34 35 36 23 28 40 23 28 40 23 28 40 25 31 25 31 37 37 24 29 24 29 24 29 37 37 37 25 25 26 30 21 31 39 21 31 39 37 37 21 26 21 26 21 26 22 22 22 -0.6603 179.8515 179.3428 -0.1455 -0.012 -179.633 179.9849 0.364 0.3734 -179.2132 179.8621 0.2754 0.5968 -179.5372 -179.8162 0.0497 -1.229 177.9249 178.9058 -1.9403 0.9336 -179.4453 -178.1301 1.491 -61.6705 61.539 -179.8389 117.3931 -119.3974 -0.7753 -31.8841 148.6646 -156.9635 23.5852 93.1742 -86.2771 -179.5631 -1.9645 -0.0303 177.5682 179.4291 2.4656 -0.1291 -177.0925 0.9054 -178.6113 179.269 -0.2477 0.1778 -177.4759 178.7178 1.0641 0.2395 177.1906 -179.3275 -2.3763 80.3047 -158.1385 -39.6534 -102.4099 19.1469 137.632 -65.1984 54.7692 174.542 118.2767 -121.7557 -1.9829 -0.1374 178.4537 92.8584 -179.8274 -1.2363 -86.8316 -63.9729 114.6182 29.0229 0.3164 -179.9728 -179.9938 -0.283 -46.0514 72.026 -0.2574 178.4939 -178.8732 -0.1218 -94.0769 84.6745 -77.809 42.5739 161.5599 0.5196 -178.1912 -0.3483 -179.7921 -0.0865 -179.7987 69.3424 179.3666 -0.3455 -111.2045 -114.2555 129.2609 106.9954 102.0034 -131.5473 -136.5393 -11.8297 -16.8217 -81.6661 157.3347 36.4638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00100 0.00142 0.00163 0.00210 0.00354 0.00369 0.00606 0.00897 0.00974 0.01152 0.01247 0.01417 0.01442 0.01519 0.01615 0.01688 0.01795 0.01849 0.01855 0.02030 0.02182 0.02218 0.02482 0.02519 0.02570 0.02698 0.02704 0.02907 0.02938 0.03072 0.03114 0.03417 0.03884 0.04087 0.04513 0.04952 0.05108 0.05895 0.06075 0.06764 0.07521 0.08005 0.08353 0.08818 0.09465 0.10283 0.10571 0.10647 0.10967 0.11087 0.11564 0.11684 0.12082 0.12225 0.12804 0.13471 0.13669 0.14272 0.14637 0.15940 0.16367 0.17991 0.18339 0.18707 0.18785 0.18982 0.19362 0.19513 0.20760 0.21110 0.22055 0.22853 0.23703 0.26791 0.27686 0.27829 0.28952 0.31503 0.32821 0.34067 0.34857 0.35008 0.35214 0.35446 0.35565 0.36010 0.36050 0.36108 0.36174 0.36269 0.36362 0.36375 0.36484 0.36526 0.37694 0.37840 0.38449 0.38515 0.38911 0.41555 0.42249 0.43045 0.43916 0.45287 0.47170 0.48114 0.48473 0.48675 0.48900 0.51460 0.52372 0.58464 0.62053 Angle between quadratic step and forces= 73.76 degrees. 1 2 0.00045759 0.00000013 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.63295 2.63862 2.06550 2.63711 2.06470 2.63380 2.06577 2.65862 2.07064 2.64695 3.04106 2.06620 3.04675 2.30065 4.38268 2.54981 2.55168 2.56458 2.05061 2.60099 2.05137 2.60306 2.75089 2.74582 2.63913 2.63863 2.06347 5.89594 2.64882 2.06520 5.43243 2.60289 2.06607 2.60480 2.65194 2.06574 2.06554 5.74522 2.07292 2.07537 2.07154 2.07486 2.07318 2.06860 2.10075 2.09351 2.08893 2.08004 2.10219 2.10091 2.09294 2.09585 2.09437 2.12963 2.07181 2.08174 2.03948 2.03965 2.20395 2.12331 2.08025 2.07961 1.97997 1.95383 2.00980 1.89377 1.79561 1.81660 2.25513 2.18127 1.84676 2.28500 1.86637 2.13147 2.28411 1.86183 2.13721 1.92424 2.19573 2.16242 1.92557 2.17524 2.18105 2.10588 2.08806 1.38774 2.08923 2.05186 2.09914 2.10724 1.61745 2.07655 1.59237 1.48090 2.03412 2.09856 2.15029 2.19557 2.03455 2.13802 2.11057 2.09707 2.09728 2.08882 1.32376 2.00539 1.92749 1.91314 1.89417 1.90042 1.91428 1.91434 1.93056 1.88984 1.90913 1.93338 1.90080 1.89978 1.96885 2.42017 1.95337 -0.01152 3.13900 3.13012 -0.00254 -0.00021 -3.13519 3.14133 0.00635 0.00652 -3.12786 3.13919 0.00481 0.01042 -3.13352 -3.13839 0.00087 -0.02145 3.10538 3.12249 -0.03387 0.01629 -3.13191 -3.10896 0.02602 -1.07635 1.07406 -3.13878 2.04890 -2.08388 -0.01353 -0.55648 2.59469 -2.73953 0.41164 1.62620 -1.50582 -3.13397 -0.03429 -0.00053 3.09915 3.13163 0.04303 -0.00225 -3.09085 0.01580 -3.11736 3.12883 -0.00432 0.00310 -3.09754 3.11921 0.01857 0.00418 3.09256 -3.12985 -0.04147 1.40158 -2.76004 -0.69208 -1.78739 0.33418 2.40213 -1.13793 0.95590 3.04633 2.06432 -2.12504 -0.03461 -0.00240 3.11461 1.62069 -3.13858 -0.02158 -1.51550 -1.11654 2.00046 0.50654 0.00552 -3.14112 -3.14148 -0.00494 -0.80375 1.25709 -0.00449 3.11531 -3.12193 -0.00213 -1.64195 1.47785 -1.35802 0.74306 2.81975 0.00907 -3.11002 -0.00608 -3.13796 -0.00151 -3.13808 1.21025 3.13054 -0.00603 -1.94088 -1.99413 2.25603 1.86742 1.78030 -2.29593 -2.38306 -0.20647 -0.29359 -1.42534 2.74601 0.63641 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00001 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-0.00051 -0.00046 -0.00001 0.00000 0.00002 0.00004 0.00031 0.00032 -0.00070 -0.00071 -0.00073 -0.00005 -0.00007 0.00006 0.00005 0.00000 0.00001 0.00005 0.00001 0.00002 0.00006 -0.00067 -0.00068 -0.00019 0.00014 -0.00019 0.00014 -0.00025 0.00008 0.00034 0.00026 0.00033 -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 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00010 -0.00000 -0.00000 0.00091 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00022 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00007 -0.00000 -0.00000 0.00001 -0.00003 -0.00005 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00008 -0.00007 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00043 0.00002 0.00030 0.00011 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00003 -0.00003 0.00009 -0.00003 -0.00000 -0.00005 -0.00002 0.00003 -0.00028 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00006 0.00000 0.00005 -0.00001 -0.00000 -0.00006 -0.00006 -0.00011 -0.00005 -0.00012 -0.00005 0.00001 -0.00007 0.00019 0.00030 0.00014 0.00025 0.00021 0.00032 0.00013 0.00026 0.00003 0.00016 -0.00014 -0.00002 -0.00005 0.00007 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 -0.00013 0.00000 -0.00013 0.00006 -0.00007 0.00005 -0.00007 0.00032 0.00028 0.00025 0.00047 0.00043 0.00040 0.00068 0.00064 0.00068 0.00083 0.00078 0.00083 0.00007 0.00003 0.00016 0.00001 -0.00002 0.00011 0.00006 0.00002 0.00015 -0.00006 -0.00008 -0.00001 -0.00002 -0.00051 -0.00046 -0.00001 0.00000 0.00002 0.00004 0.00031 0.00032 -0.00070 -0.00071 -0.00073 -0.00005 -0.00007 0.00006 0.00005 0.00000 0.00001 0.00005 0.00001 0.00002 0.00006 -0.00067 -0.00068 -0.00019 0.00014 -0.00019 0.00014 -0.00025 0.00008 0.00034 0.00026 0.00033 2.63295 2.63862 2.06550 2.63711 2.06470 2.63380 2.06577 2.65862 2.07064 2.64694 3.04105 2.06620 3.04675 2.30065 4.38272 2.54982 2.55169 2.56458 2.05061 2.60099 2.05137 2.60306 2.75087 2.74581 2.63913 2.63863 2.06347 5.89583 2.64881 2.06519 5.43334 2.60290 2.06607 2.60481 2.65194 2.06573 2.06554 5.74500 2.07291 2.07537 2.07154 2.07485 2.07318 2.06859 2.10075 2.09351 2.08893 2.08004 2.10219 2.10091 2.09295 2.09585 2.09437 2.12963 2.07181 2.08174 2.03948 2.03965 2.20394 2.12331 2.08024 2.07961 1.98004 1.95382 2.00980 1.89378 1.79558 1.81655 2.25516 2.18124 1.84675 2.28499 1.86638 2.13147 2.28411 1.86183 2.13721 1.92424 2.19580 2.16235 1.92557 2.17524 2.18105 2.10590 2.08806 1.38785 2.08921 2.05185 2.09913 2.10724 1.61702 2.07656 1.59268 1.48100 2.03412 2.09857 2.15028 2.19558 2.03455 2.13802 2.11057 2.09706 2.09728 2.08883 1.32376 2.00536 1.92747 1.91315 1.89418 1.90039 1.91428 1.91437 1.93060 1.88981 1.90922 1.93335 1.90079 1.89973 1.96883 2.42019 1.95309 -0.01152 3.13901 3.13012 -0.00254 -0.00021 -3.13519 3.14134 0.00636 0.00651 -3.12786 3.13918 0.00481 0.01041 -3.13351 -3.13839 0.00086 -0.02144 3.10543 3.12250 -0.03381 0.01629 -3.13192 -3.10902 0.02596 -1.07646 1.07401 -3.13890 2.04884 -2.08387 -0.01360 -0.55629 2.59499 -2.73939 0.41189 1.62640 -1.50550 -3.13384 -0.03403 -0.00050 3.09931 3.13148 0.04301 -0.00231 -3.09078 0.01577 -3.11739 3.12880 -0.00436 0.00311 -3.09766 3.11922 0.01845 0.00424 3.09249 -3.12980 -0.04155 1.40190 -2.75976 -0.69183 -1.78692 0.33460 2.40253 -1.13724 0.95654 3.04702 2.06514 -2.12426 -0.03378 -0.00233 3.11464 1.62085 -3.13857 -0.02160 -1.51539 -1.11648 2.00049 0.50670 0.00546 -3.14119 -3.14149 -0.00496 -0.80425 1.25663 -0.00451 3.11531 -3.12191 -0.00209 -1.64164 1.47817 -1.35872 0.74234 2.81903 0.00902 -3.11009 -0.00602 -3.13792 -0.00151 -3.13806 1.21031 3.13055 -0.00601 -1.94082 -1.99480 2.25535 1.86723 1.78043 -2.29612 -2.38292 -0.20671 -0.29351 -1.42500 2.74626 0.63674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001792 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.232676e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 21 22 22 22 23 23 24 25 25 26 26 33 33 33 37 37 37 2 6 7 3 32 4 8 5 9 6 11 10 12 19 20 17 18 14 15 17 16 18 37 33 22 26 27 39 23 28 40 24 29 25 26 30 31 39 34 35 36 38 39 40 1.3933 1.3963 1.093 1.3955 1.0926 1.3937 1.0932 1.4069 1.0957 1.4007 1.6093 1.0934 1.6123 1.2175 2.3192 1.3493 1.3503 1.3571 1.0851 1.3764 1.0855 1.3775 1.4557 1.453 1.3966 1.3963 1.0919 3.12 1.4017 1.0929 2.8747 1.3774 1.0933 1.3784 1.4033 1.0931 1.093 3.0402 1.0969 1.0982 1.0962 1.098 1.0971 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 22 26 27 21 21 21 23 23 28 22 22 24 23 24 24 26 21 21 25 25 31 18 18 18 34 34 35 17 17 17 38 38 39 21 26 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 25 25 25 26 26 26 26 26 33 33 33 33 33 33 37 37 37 37 37 37 39 39 40 6 7 7 3 32 32 4 8 8 5 9 9 6 11 11 5 10 10 12 19 20 19 20 20 17 18 18 15 17 17 16 18 18 13 37 37 14 33 33 26 27 39 27 39 23 28 40 28 40 40 24 29 29 25 26 30 30 25 31 31 39 39 34 35 36 35 36 36 38 39 40 39 40 40 37 37 37 120.364 119.949 119.687 119.1776 120.4469 120.3735 119.9168 120.0832 119.9987 122.0191 118.7061 119.2747 116.8535 116.8632 126.2772 121.657 119.1893 119.1527 113.4441 111.9461 115.1531 108.5048 102.8809 104.0834 129.2093 124.9775 105.8115 130.9209 106.9352 122.124 130.8701 106.6752 122.453 110.2506 125.8058 123.8974 110.3269 124.6321 124.9652 120.6583 119.6371 79.5118 119.7039 117.5627 120.2718 120.7362 92.6732 118.9773 91.2363 84.8492 116.5464 120.2386 123.2025 125.797 116.5713 122.4997 120.9266 120.1531 120.1655 119.6807 75.846 114.9004 110.4373 109.6148 108.5282 108.8861 109.6799 109.6837 110.6132 108.2796 109.3853 110.7748 108.9076 108.8494 112.8069 138.6654 111.9199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 6 7 7 2 2 7 7 1 1 32 32 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 20 20 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 26 26 26 27 27 27 39 39 39 22 22 27 27 22 27 21 21 28 28 40 40 21 23 28 22 29 23 23 24 24 24 30 30 30 25 31 17 17 38 38 40 40 17 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 24 24 25 25 25 25 25 25 26 26 37 37 37 37 37 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 37 37 37 37 37 37 33 33 33 33 33 33 22 22 22 22 22 22 22 22 22 26 26 26 26 39 39 23 23 23 23 23 23 40 40 40 24 24 25 25 26 26 26 26 26 26 39 39 39 39 39 39 39 39 40 40 3 32 3 32 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 20 12 19 20 17 18 17 18 17 18 13 37 13 37 14 33 14 33 16 18 16 18 12 37 12 37 12 33 12 33 38 39 40 38 39 40 34 35 36 34 35 36 23 28 40 23 28 40 23 28 40 25 31 25 31 37 37 24 29 24 29 24 29 37 37 37 25 25 26 30 21 31 39 21 31 39 37 37 21 26 21 26 21 26 22 22 -0.6603 179.8515 179.3428 -0.1455 -0.012 -179.633 179.9849 0.364 0.3734 -179.2132 179.8621 0.2754 0.5968 -179.5372 -179.8162 0.0497 -1.229 177.9249 178.9058 -1.9403 0.9336 -179.4453 -178.1301 1.491 -61.6705 61.539 -179.8389 117.3931 -119.3974 -0.7753 -31.8841 148.6646 -156.9635 23.5852 93.1742 -86.2771 -179.5631 -1.9645 -0.0303 177.5682 179.4291 2.4656 -0.1291 -177.0925 0.9054 -178.6113 179.269 -0.2477 0.1778 -177.4759 178.7178 1.0641 0.2395 177.1906 -179.3275 -2.3763 80.3047 -158.1385 -39.6534 -102.4099 19.1469 137.632 -65.1984 54.7692 174.542 118.2767 -121.7557 -1.9829 -0.1374 178.4537 92.8584 -179.8274 -1.2363 -86.8316 -63.9729 114.6182 29.0229 0.3164 -179.9728 -179.9938 -0.283 -46.0514 72.026 -0.2574 178.4939 -178.8732 -0.1218 -94.0769 84.6745 -77.809 42.5739 161.5599 0.5196 -178.1912 -0.3483 -179.7921 -0.0865 -179.7987 69.3424 179.3666 -0.3455 -111.2045 -114.2555 129.2609 106.9954 102.0034 -131.5473 -136.5393 -11.8297 -16.8217 -81.6661 157.3347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 423 A 401 A 401 700 423 83 82 1843.9198432884 40 40 40 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 -0.0376177178 0.000000 1.393297 0.000000 2.405099 1.395499 0.000000 2.769903 2.414548 1.393749 0.000000 2.442245 2.835752 2.449721 1.406881 0.000000 1.396299 2.420280 2.779514 2.391984 1.400704 0.000000 1.093017 2.157895 3.398517 3.862858 3.425075 2.157789 0.000000 3.399181 2.161424 1.093160 2.158950 3.434186 3.872609 4.306407 0.000000 3.865470 3.399289 2.147145 1.095734 2.165085 3.390618 4.958433 2.466649 0.000000 2.152734 3.404188 3.872803 3.388676 2.156287 1.093384 2.470880 4.965925 4.302565 0.000000 3.962263 4.441008 3.886176 2.571985 1.609262 2.686850 4.842410 4.729988 2.712918 2.905915 0.000000 4.949148 5.242166 4.506893 3.214446 2.693262 3.805695 5.853655 5.174424 3.016973 4.067437 1.612270 0.000000 6.384700 6.501757 5.735455 4.709823 4.525073 5.474812 7.232970 6.183187 4.386691 5.761662 3.814170 2.236221 0.000000 7.033612 7.162974 6.271666 5.075216 4.867141 5.984073 7.938614 6.698438 4.560516 6.231730 3.795464 2.238969 1.357119 0.000000 6.919149 6.983201 6.279255 5.417904 5.313741 6.140589 7.708718 6.656791 5.143084 6.433988 4.785474 3.260635 1.085136 2.224528 0.000000 8.104904 8.198521 7.248849 6.052104 5.899491 7.047057 9.019101 7.603207 5.438368 7.278285 4.755912 3.265299 2.224441 1.085538 2.778249 0.000000 5.039256 5.255869 4.601913 3.554967 3.208669 4.100060 5.885626 5.205268 3.460120 4.407927 2.677773 1.349304 1.376386 2.196457 2.158790 3.265254 0.000000 6.257910 6.472893 5.597235 4.272954 3.918495 5.102237 7.181959 6.127896 3.792821 5.324368 2.630342 1.350292 2.193641 1.377481 3.262512 2.163477 2.153317 0.000000 4.676567 5.013100 4.299887 2.964697 2.352947 3.488814 5.583842 5.011273 2.817058 3.746570 1.217453 2.308153 4.496832 4.143615 5.540311 4.944248 3.574823 2.811363 0.000000 4.935585 5.902926 5.782624 4.657180 3.337837 3.558645 5.434479 6.766062 5.005092 2.969529 2.319214 3.105686 4.891531 4.832096 5.763928 5.666461 3.919196 3.800016 2.869680 0.000000 6.237275 7.037125 7.268974 6.746425 5.893611 5.622183 6.364881 8.091787 7.253951 5.245501 5.819180 5.322931 4.950700 5.959782 4.789651 6.750507 4.487859 6.134775 6.993390 5.272810 0.000000 6.026341 6.915428 7.024089 6.275229 5.262383 5.136997 6.268415 7.913043 6.714684 4.653033 4.882132 4.434721 4.386802 5.159157 4.493090 5.947747 3.868353 5.166020 5.988074 4.051576 1.396568 0.000000 6.713839 7.461847 7.311000 6.380577 5.464155 5.686445 7.139708 8.122682 6.595588 5.325889 4.744242 3.927069 3.516176 4.119757 3.636382 4.769193 3.372902 4.326375 5.728470 4.079823 2.426679 1.401694 0.000000 7.475074 8.045259 7.796078 6.933697 6.238956 6.568109 7.947281 8.482236 7.036901 6.367720 5.593810 4.475727 3.314095 4.083575 3.032101 4.574083 3.611741 4.701962 6.562010 5.317576 2.721424 2.363828 1.377391 0.000000 7.691082 8.188042 8.045034 7.385869 6.809680 6.995947 8.074985 8.671606 7.566517 6.859464 6.448787 5.366809 4.022250 5.040651 3.441426 5.550562 4.280013 5.744186 7.504782 6.328447 2.426441 2.813392 2.453209 1.378402 0.000000 7.084971 7.681931 7.774068 7.281896 6.632887 6.540752 7.302276 8.466244 7.658163 6.332994 6.533375 5.734652 4.796701 5.912277 4.337670 6.584115 4.670704 6.387534 7.686621 6.289452 1.396306 2.426682 2.815182 2.366413 1.403347 0.000000 6.020061 6.896979 7.334807 6.973754 6.099199 5.579370 5.964290 8.187076 7.616490 5.141313 6.248282 5.984555 5.839025 6.872706 5.711214 7.720984 5.209914 6.929325 7.442863 5.635438 1.091940 2.156605 3.413246 3.813363 3.414031 2.157085 0.000000 5.611926 6.659403 6.878895 6.120955 4.947299 4.658165 5.770722 7.851246 6.657005 3.987392 4.582761 4.493579 4.953163 5.582795 5.248299 6.420906 4.213758 5.320102 5.650882 3.375223 2.169060 1.092854 2.154838 3.357629 3.906063 3.419692 2.495183 0.000000 6.859496 7.634856 7.391422 6.314534 5.326484 5.682729 7.351089 8.222707 6.446230 5.278845 4.327824 3.567823 3.515836 3.758003 3.898652 4.346829 3.380387 3.774819 5.161822 3.450355 3.417695 2.168784 1.093317 2.177575 3.445695 3.908271 4.315263 2.481766 0.000000 8.509023 8.883097 8.664917 8.049308 7.612781 7.877126 8.925477 9.191308 8.143182 7.826214 7.264198 6.051801 4.387956 5.401783 3.588080 5.766654 4.889522 6.300081 8.279292 7.313341 3.422235 3.906479 3.440746 2.171204 1.093140 2.177420 4.323252 4.999152 4.345720 0.000000 7.511101 8.034034 8.209863 7.878222 7.330474 7.146638 7.645604 8.840256 8.294462 6.992599 7.401248 6.628954 5.606902 6.799806 5.028792 7.460698 5.490865 7.325475 8.575800 7.259414 2.162927 3.416176 3.908210 3.364903 2.164070 1.093039 2.486640 4.321929 5.001278 2.506424 0.000000 2.162834 1.092590 2.164039 3.407518 3.928338 3.412548 2.492628 2.495911 4.301515 4.306325 5.533181 6.289876 7.413021 8.138645 7.807180 9.164775 6.211564 7.511167 6.081187 6.946977 7.711812 7.735569 8.360121 8.884146 8.903020 8.309592 7.470885 7.501063 8.607380 9.551762 8.541508 0.000000 7.007292 7.253182 6.341899 4.961454 4.575125 5.783050 7.931090 6.854598 4.396459 5.933750 3.103305 2.482862 3.599759 2.510533 4.636311 2.806501 3.561682 1.453023 2.718780 3.999702 7.313045 6.203540 5.346871 5.855298 7.012100 7.670238 8.082607 6.195175 4.576846 7.585675 8.652305 8.313382 0.000000 6.843660 6.950320 5.939862 4.592143 4.415773 5.708266 7.819031 6.358888 3.905872 5.995802 3.120638 2.847935 4.203137 3.212985 5.247251 3.533419 4.013290 2.104202 2.393780 4.421047 8.028091 6.969454 6.232917 6.754105 7.835394 8.417627 8.726371 6.898727 5.519778 8.402898 9.357859 7.981964 1.096942 0.000000 6.957476 7.397152 6.646576 5.254338 4.595571 5.640135 7.792791 7.289694 4.878686 5.601071 3.004564 2.771613 4.173886 3.223595 5.213158 3.579960 3.943429 2.094941 2.615253 3.278161 7.158522 5.931063 5.156278 5.883080 7.117110 7.679688 7.877993 5.765907 4.259307 7.802405 8.708116 8.482900 1.098236 1.785862 0.000000 8.055796 8.260765 7.297915 5.938639 5.628090 6.842884 8.984443 7.737705 5.288901 6.982837 4.174293 3.348487 3.892585 2.592588 4.814515 2.434449 4.208365 2.079727 3.804535 4.907580 7.867688 6.766568 5.739946 6.080857 7.269277 8.090917 8.720514 6.862523 4.944245 7.732001 9.076671 9.307414 1.096212 1.793006 1.794106 0.000000 4.229877 4.493751 4.143860 3.451739 3.091617 3.551189 4.948261 4.817105 3.730114 3.886686 3.221158 2.497594 2.499679 3.599249 2.780430 4.633050 1.455709 3.570110 4.326424 4.283234 3.686673 3.436824 3.446612 3.682108 3.947533 3.931349 4.214531 3.802494 3.819241 4.622058 4.595218 5.344995 4.922936 5.289266 5.180671 5.640532 0.000000 3.753243 3.716038 3.282567 2.841363 2.891570 3.369735 4.551272 3.846375 3.163873 3.981830 3.462768 2.966549 3.110851 4.162514 3.350016 5.182886 2.109508 4.069353 4.466376 4.924577 4.528797 4.435349 4.540680 4.709745 4.825887 4.720803 4.898556 4.726233 4.900124 5.388255 5.215858 4.493227 5.369798 5.531786 5.733311 6.130198 1.097967 0.000000 5.072158 5.327901 5.058862 4.492896 4.174329 4.504092 5.671200 5.651083 4.731395 4.742127 4.242389 3.332056 2.594907 3.882161 2.443961 4.801549 2.079545 4.189120 5.344350 5.028934 3.119995 3.177802 3.158313 3.045559 3.020905 3.040241 3.752270 3.823522 3.793367 3.614145 3.638150 6.072988 5.605026 6.090377 5.882976 6.185091 1.097080 1.806548 0.000000 3.673177 4.261712 4.187505 3.504971 2.754077 2.872222 4.264407 5.042932 4.022406 2.978218 2.957004 2.706982 3.287170 4.215637 3.674776 5.271650 2.091694 3.926479 4.162967 3.575370 3.254059 2.874719 3.225312 3.821712 4.158655 3.881007 3.623944 2.982321 3.564532 5.011709 4.596904 5.149053 5.130460 5.513932 5.162233 5.949143 1.094654 1.784021 1.782651 0.000000 C17H19BIN2(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 0 369.9107699999999 AuxInfo=1/0/N:33,37,2,1,3,6,4,14,13,5,12,11,20,18,17;21,22,26,23,25,24/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3C3C3C2C3C3HHHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s23;s24;s21s25;s21;s22;s23;s25;s26;s2;s18;s33;s33;s33;s17;s37;s37;s37;/rC:-3.0296,2.673,-.9858;-3.5615,3.2101,.1846;-3.4785,2.4766,1.3688;-2.862,1.2266,1.3705;-2.2993,.6708,.207;-2.4091,1.4222,-.97;-3.0972,3.2319,-1.9227;-3.9023,2.8782,2.293;-2.8147,.6643,2.3098;-1.993,1.0217,-1.8984;-1.5733,-.7571,.3608;-.312,-.7305,1.3648;1.4928,-.1321,2.5417;1.2044,-1.4192,2.8611;2.2956,.5193,2.8715;1.6984,-2.1114,3.5358;.5534,.2726,1.6207;.0902,-1.7677,2.1301;-2.345,-1.6222,.7327;-.6621,-1.6151,-1.5916;3.145,2.033,-1.5926;2.6415,.7304,-1.6033;3.0336,-.1868,-.6185;3.9255,.2689,.3271;4.452,1.5411,.3918;4.0412,2.4418,-.603;2.8304,2.7398,-2.3631;1.9208,.4164,-2.3624;2.6203,-1.199,-.613;5.161,1.8447,1.1665;4.4299,3.4634,-.602;-4.0452,4.1898,.1743;-.5248,-3.0842,2.126;-1.5538,-3.0274,2.5018;-.5417,-3.48,1.1017;.0667,-3.747,2.7682;.5498,1.5831,.987;-.2059,2.233,1.4473;1.5518,2.0178,1.0899;.3205,1.4712,-.0775; 0.2464083 0.1856039 0.1670291 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= 422 422 422 422 422 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1090.53391804457 -1090.53391804 1 0.7615 8.972253753439e+02 -6.153089298277e+03 2.321447779318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572495614 LenY= 1572316244 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. 0.7615 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12019 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.26D-14 1.00D-09 XBig12= 2.54D+02 2.94D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.26D-14 1.00D-09 XBig12= 2.83D+01 5.82D-01. 120 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 6.20D-01 9.61D-02. 120 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 9.42D-03 1.23D-02. 120 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 1.07D-04 1.31D-03. 120 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 8.79D-07 9.70D-05. 119 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 6.69D-09 8.68D-06. 66 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 5.06D-11 6.38D-07. 13 vectors produced by pass 8 Test12= 5.26D-14 1.00D-09 XBig12= 4.16D-13 4.72D-08. 3 vectors produced by pass 9 Test12= 5.26D-14 1.00D-09 XBig12= 4.61D-15 7.26D-09. 2 vectors produced by pass 10 Test12= 5.26D-14 1.00D-09 XBig12= 1.24D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.82D-15 Solved reduced A of dimension 923 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.857 -9.432 239.547 14.207 -11.749 218.986 219.327 -4.187 282.184 18.979 -10.869 275.771 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 C C C C C C H H H H B C C C H H N N H I C C C C C C H H H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 13 13 1 1 14 14 1 127 13 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00025 0.00229 0.00084 0.00035 -0.00007 -0.00034 -0.00016 0.00002 0.00000 -0.01298 0.05669 0.00650 0.51489 0.00798 0.05742 0.00125 0.00240 0.01032 0.01021 0.00241 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00005 -0.00001 -0.00000 -0.00000 0.00071 -0.00064 0.00010 -0.00944 0.01791 -0.00195 -0.00014 0.00012 -0.00028 0.00092 -0.06564 0.28080 2.57179 0.94285 1.55535 -0.30057 -0.10952 -0.05062 0.09833 0.00016 -14.58905 63.73094 7.30776 578.83410 8.96758 64.55008 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-0.047 -0.042 0.09 11 B 11 -0.2194 0.8098 -0.5441 0.2999 0.5867 0.7522 0.9284 0.0018 -0.3716 -0.0022 -0.0011 0.0033 -0.295 -0.151 0.446 -0.105 -0.054 0.159 -0.098 -0.05 0.149 12 C 13 0.2385 0.6823 0.6911 -0.4066 0.7164 -0.567 0.8819 0.1458 -0.4483 -0.0053 -0.0042 0.0095 -0.712 -0.562 1.273 -0.254 -0.2 0.454 -0.237 -0.187 0.425 13 C 13 0.6765 -0.232 0.699 0.1674 0.9727 0.1608 0.7172 -0.0083 -0.6969 -0.0052 -0.0033 0.0084 -0.692 -0.439 1.13 -0.247 -0.157 0.403 -0.231 -0.146 0.377 14 C 13 -0.4522 0.7196 -0.5269 0.6533 0.6694 0.3536 -0.6071 0.1843 0.7729 -0.0058 -0.0051 0.0109 -3.071 -2.737 5.808 -1.096 -0.977 2.073 -1.024 -0.913 1.937 15 H 1 0.275 0.685 0.6747 0.8187 -0.5348 0.2093 -0.5042 -0.4948 0.7078 -0.002 -0.0015 0.0035 -1.065 -0.814 1.879 -0.38 -0.29 0.67 -0.355 -0.271 0.627 16 H 1 0.2002 0.7075 0.6777 -0.1319 0.7049 -0.6969 0.9708 -0.0501 -0.2345 -0.0027 -0.0024 0.0051 -0.104 -0.092 0.196 -0.037 -0.033 0.07 -0.035 -0.031 0.065 17 N 14 -0.5086 0.7059 -0.493 0.1403 0.6329 0.7614 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0.729 1.570 1.155 21 0.775 1.446 0.923 22 0.780 1.434 0.903 23 0.799 1.386 0.831 24 0.826 1.319 0.740 25 0.840 1.286 0.700 26 0.904 1.143 0.547 27 0.955 1.038 0.454 28 0.958 1.032 0.449 29 0.981 0.989 0.416 0.128836e+26 25.110036 57.817994 0.215065e+10 9.332569 21.489034 0.200000e+01 0.301030 0.693147 0.301638e+09 8.479486 19.524739 0.993003e+07 6.996951 16.111074 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1291 1.0385 5.7792 7.1783 -153.6166 -132.7651 -134.2435 2.5146 2.9055 -12.7743 -13.4082 7.4433 5.9649 2.5146 2.9055 -12.7743 -2.3625 -91.0723 -43.7791 5.4218 2.6466 5.8533 3.6823 -38.3704 5.9239 3.1580 -5395.8344 -2730.4440 -2056.9762 152.5771 150.0420 59.4890 -10.3007 98.9878 31.7770 -1210.2262 -1168.0897 -739.5840 52.8919 10.5765 -6.9161 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 8-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C17H19BIN2)] 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 0 369.9107699999999 AuxInfo=1/0/N:33,37,2,1,3,6,4,14,13,5,12,11,20,18,17;21,22,26,23,25,24/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3C3C3C2C3C3HHHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s23;s24;s21s25;s21;s22;s23;s25;s26;s2;s18;s33;s33;s33;s17;s37;s37;s37;/rC:1.385,3.9354,.7789;1.7644,4.0434,2.1151;1.2115,3.1695,3.0522;.298,2.1994,2.6436;-.0862,2.0563,1.2978;.4733,2.9555,.381;1.802,4.6203,.0361;1.489,3.2495,4.1065;-.1296,1.5286,3.3971;.1937,2.884,-.6736;-1.1098,.8623,.9568;-.5247,-.601,1.2969;.8084,-2.3681,1.6142;-.4623,-2.7607,1.884;1.7412,-2.9225,1.6254;-.8583,-3.7239,2.1904;.7501,-1.0411,1.2535;-1.2665,-1.6599,1.6865;-2.1738,.9966,1.5332;-1.6986,.6769,-1.2788;3.1197,-1.0407,-2.5577;1.7269,-1.1166,-2.4887;1.1085,-2.2207,-1.886;1.9423,-3.1971,-1.3875;3.3201,-3.1755,-1.4219;3.9154,-2.058,-2.027;3.5907,-.1745,-3.027;1.1034,-.3094,-2.8812;.0188,-2.268,-1.8103;3.9307,-3.984,-1.0116;5.0048,-1.9901,-2.0851;2.4795,4.8082,2.4276;-2.7143,-1.6536,1.8091;-3.0284,-.9662,2.6042;-3.1632,-1.329,.8608;-3.0482,-2.6703,2.0468;1.9063,-.2619,.8353;2.2495,.3886,1.6506;2.6989,-.9575,.5326;1.6342,.3596,-.0238; chk=48_PhI_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 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 127 12 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 5 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_PhI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1064 A 936 A 936 1452 1064 83 82 1843.9198432884 40 40 40 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 -0.0376177178 0.000000 1.393297 0.000000 2.405099 1.395499 0.000000 2.769903 2.414548 1.393749 0.000000 2.442245 2.835752 2.449721 1.406881 0.000000 1.396299 2.420280 2.779514 2.391984 1.400704 0.000000 1.093017 2.157895 3.398517 3.862858 3.425075 2.157789 0.000000 3.399181 2.161424 1.093160 2.158950 3.434186 3.872609 4.306407 0.000000 3.865470 3.399289 2.147145 1.095734 2.165085 3.390618 4.958433 2.466649 0.000000 2.152734 3.404188 3.872803 3.388676 2.156287 1.093384 2.470880 4.965925 4.302565 0.000000 3.962263 4.441008 3.886176 2.571985 1.609262 2.686850 4.842410 4.729988 2.712918 2.905915 0.000000 4.949148 5.242166 4.506893 3.214446 2.693262 3.805695 5.853655 5.174424 3.016973 4.067437 1.612270 0.000000 6.384700 6.501757 5.735455 4.709823 4.525073 5.474812 7.232970 6.183187 4.386691 5.761662 3.814170 2.236221 0.000000 7.033612 7.162974 6.271666 5.075216 4.867141 5.984073 7.938614 6.698438 4.560516 6.231730 3.795464 2.238969 1.357119 0.000000 6.919149 6.983201 6.279255 5.417904 5.313741 6.140589 7.708718 6.656791 5.143084 6.433988 4.785474 3.260635 1.085136 2.224528 0.000000 8.104904 8.198521 7.248849 6.052104 5.899491 7.047057 9.019101 7.603207 5.438368 7.278285 4.755912 3.265299 2.224441 1.085538 2.778249 0.000000 5.039256 5.255869 4.601913 3.554967 3.208669 4.100060 5.885626 5.205268 3.460120 4.407927 2.677773 1.349304 1.376386 2.196457 2.158790 3.265254 0.000000 6.257910 6.472893 5.597235 4.272954 3.918495 5.102237 7.181959 6.127896 3.792821 5.324368 2.630342 1.350292 2.193641 1.377481 3.262512 2.163477 2.153317 0.000000 4.676567 5.013100 4.299887 2.964697 2.352947 3.488814 5.583842 5.011273 2.817058 3.746570 1.217453 2.308153 4.496832 4.143615 5.540311 4.944248 3.574823 2.811363 0.000000 4.935585 5.902926 5.782624 4.657180 3.337837 3.558645 5.434479 6.766062 5.005092 2.969529 2.319214 3.105686 4.891531 4.832096 5.763928 5.666461 3.919196 3.800016 2.869680 0.000000 6.237275 7.037125 7.268974 6.746425 5.893611 5.622183 6.364881 8.091787 7.253951 5.245501 5.819180 5.322931 4.950700 5.959782 4.789651 6.750507 4.487859 6.134775 6.993390 5.272810 0.000000 6.026341 6.915428 7.024089 6.275229 5.262383 5.136997 6.268415 7.913043 6.714684 4.653033 4.882132 4.434721 4.386802 5.159157 4.493090 5.947747 3.868353 5.166020 5.988074 4.051576 1.396568 0.000000 6.713839 7.461847 7.311000 6.380577 5.464155 5.686445 7.139708 8.122682 6.595588 5.325889 4.744242 3.927069 3.516176 4.119757 3.636382 4.769193 3.372902 4.326375 5.728470 4.079823 2.426679 1.401694 0.000000 7.475074 8.045259 7.796078 6.933697 6.238956 6.568109 7.947281 8.482236 7.036901 6.367720 5.593810 4.475727 3.314095 4.083575 3.032101 4.574083 3.611741 4.701962 6.562010 5.317576 2.721424 2.363828 1.377391 0.000000 7.691082 8.188042 8.045034 7.385869 6.809680 6.995947 8.074985 8.671606 7.566517 6.859464 6.448787 5.366809 4.022250 5.040651 3.441426 5.550562 4.280013 5.744186 7.504782 6.328447 2.426441 2.813392 2.453209 1.378402 0.000000 7.084971 7.681931 7.774068 7.281896 6.632887 6.540752 7.302276 8.466244 7.658163 6.332994 6.533375 5.734652 4.796701 5.912277 4.337670 6.584115 4.670704 6.387534 7.686621 6.289452 1.396306 2.426682 2.815182 2.366413 1.403347 0.000000 6.020061 6.896979 7.334807 6.973754 6.099199 5.579370 5.964290 8.187076 7.616490 5.141313 6.248282 5.984555 5.839025 6.872706 5.711214 7.720984 5.209914 6.929325 7.442863 5.635438 1.091940 2.156605 3.413246 3.813363 3.414031 2.157085 0.000000 5.611926 6.659403 6.878895 6.120955 4.947299 4.658165 5.770722 7.851246 6.657005 3.987392 4.582761 4.493579 4.953163 5.582795 5.248299 6.420906 4.213758 5.320102 5.650882 3.375223 2.169060 1.092854 2.154838 3.357629 3.906063 3.419692 2.495183 0.000000 6.859496 7.634856 7.391422 6.314534 5.326484 5.682729 7.351089 8.222707 6.446230 5.278845 4.327824 3.567823 3.515836 3.758003 3.898652 4.346829 3.380387 3.774819 5.161822 3.450355 3.417695 2.168784 1.093317 2.177575 3.445695 3.908271 4.315263 2.481766 0.000000 8.509023 8.883097 8.664917 8.049308 7.612781 7.877126 8.925477 9.191308 8.143182 7.826214 7.264198 6.051801 4.387956 5.401783 3.588080 5.766654 4.889522 6.300081 8.279292 7.313341 3.422235 3.906479 3.440746 2.171204 1.093140 2.177420 4.323252 4.999152 4.345720 0.000000 7.511101 8.034034 8.209863 7.878222 7.330474 7.146638 7.645604 8.840256 8.294462 6.992599 7.401248 6.628954 5.606902 6.799806 5.028792 7.460698 5.490865 7.325475 8.575800 7.259414 2.162927 3.416176 3.908210 3.364903 2.164070 1.093039 2.486640 4.321929 5.001278 2.506424 0.000000 2.162834 1.092590 2.164039 3.407518 3.928338 3.412548 2.492628 2.495911 4.301515 4.306325 5.533181 6.289876 7.413021 8.138645 7.807180 9.164775 6.211564 7.511167 6.081187 6.946977 7.711812 7.735569 8.360121 8.884146 8.903020 8.309592 7.470885 7.501063 8.607380 9.551762 8.541508 0.000000 7.007292 7.253182 6.341899 4.961454 4.575125 5.783050 7.931090 6.854598 4.396459 5.933750 3.103305 2.482862 3.599759 2.510533 4.636311 2.806501 3.561682 1.453023 2.718780 3.999702 7.313045 6.203540 5.346871 5.855298 7.012100 7.670238 8.082607 6.195175 4.576846 7.585675 8.652305 8.313382 0.000000 6.843660 6.950320 5.939862 4.592143 4.415773 5.708266 7.819031 6.358888 3.905872 5.995802 3.120638 2.847935 4.203137 3.212985 5.247251 3.533419 4.013290 2.104202 2.393780 4.421047 8.028091 6.969454 6.232917 6.754105 7.835394 8.417627 8.726371 6.898727 5.519778 8.402898 9.357859 7.981964 1.096942 0.000000 6.957476 7.397152 6.646576 5.254338 4.595571 5.640135 7.792791 7.289694 4.878686 5.601071 3.004564 2.771613 4.173886 3.223595 5.213158 3.579960 3.943429 2.094941 2.615253 3.278161 7.158522 5.931063 5.156278 5.883080 7.117110 7.679688 7.877993 5.765907 4.259307 7.802405 8.708116 8.482900 1.098236 1.785862 0.000000 8.055796 8.260765 7.297915 5.938639 5.628090 6.842884 8.984443 7.737705 5.288901 6.982837 4.174293 3.348487 3.892585 2.592588 4.814515 2.434449 4.208365 2.079727 3.804535 4.907580 7.867688 6.766568 5.739946 6.080857 7.269277 8.090917 8.720514 6.862523 4.944245 7.732001 9.076671 9.307414 1.096212 1.793006 1.794106 0.000000 4.229877 4.493751 4.143860 3.451739 3.091617 3.551189 4.948261 4.817105 3.730114 3.886686 3.221158 2.497594 2.499679 3.599249 2.780430 4.633050 1.455709 3.570110 4.326424 4.283234 3.686673 3.436824 3.446612 3.682108 3.947533 3.931349 4.214531 3.802494 3.819241 4.622058 4.595218 5.344995 4.922936 5.289266 5.180671 5.640532 0.000000 3.753243 3.716038 3.282567 2.841363 2.891570 3.369735 4.551272 3.846375 3.163873 3.981830 3.462768 2.966549 3.110851 4.162514 3.350016 5.182886 2.109508 4.069353 4.466376 4.924577 4.528797 4.435349 4.540680 4.709745 4.825887 4.720803 4.898556 4.726233 4.900124 5.388255 5.215858 4.493227 5.369798 5.531786 5.733311 6.130198 1.097967 0.000000 5.072158 5.327901 5.058862 4.492896 4.174329 4.504092 5.671200 5.651083 4.731395 4.742127 4.242389 3.332056 2.594907 3.882161 2.443961 4.801549 2.079545 4.189120 5.344350 5.028934 3.119995 3.177802 3.158313 3.045559 3.020905 3.040241 3.752270 3.823522 3.793367 3.614145 3.638150 6.072988 5.605026 6.090377 5.882976 6.185091 1.097080 1.806548 0.000000 3.673177 4.261712 4.187505 3.504971 2.754077 2.872222 4.264407 5.042932 4.022406 2.978218 2.957004 2.706982 3.287170 4.215637 3.674776 5.271650 2.091694 3.926479 4.162967 3.575370 3.254059 2.874719 3.225312 3.821712 4.158655 3.881007 3.623944 2.982321 3.564532 5.011709 4.596904 5.149053 5.130460 5.513932 5.162233 5.949143 1.094654 1.784021 1.782651 0.000000 C17H19BIN2(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 0 369.9107699999999 AuxInfo=1/0/N:33,37,2,1,3,6,4,14,13,5,12,11,20,18,17;21,22,26,23,25,24/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHIC3C3C3C2C3C3HHHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s11;;s21;s22;s23;s24;s21s25;s21;s22;s23;s25;s26;s2;s18;s33;s33;s33;s17;s37;s37;s37;/rC:-3.0296,2.673,-.9858;-3.5615,3.2101,.1846;-3.4785,2.4766,1.3688;-2.862,1.2266,1.3705;-2.2993,.6708,.207;-2.4091,1.4222,-.97;-3.0972,3.2319,-1.9227;-3.9023,2.8782,2.293;-2.8147,.6643,2.3098;-1.993,1.0217,-1.8984;-1.5733,-.7571,.3608;-.312,-.7305,1.3648;1.4928,-.1321,2.5417;1.2044,-1.4192,2.8611;2.2956,.5193,2.8715;1.6984,-2.1114,3.5358;.5534,.2726,1.6207;.0902,-1.7677,2.1301;-2.345,-1.6222,.7327;-.6621,-1.6151,-1.5916;3.145,2.033,-1.5926;2.6415,.7304,-1.6033;3.0336,-.1868,-.6185;3.9255,.2689,.3271;4.452,1.5411,.3918;4.0412,2.4418,-.603;2.8304,2.7398,-2.3631;1.9208,.4164,-2.3624;2.6203,-1.199,-.613;5.161,1.8447,1.1665;4.4299,3.4634,-.602;-4.0452,4.1898,.1743;-.5248,-3.0842,2.126;-1.5538,-3.0274,2.5018;-.5417,-3.48,1.1017;.0667,-3.747,2.7682;.5498,1.5831,.987;-.2059,2.233,1.4473;1.5518,2.0178,1.0899;.3205,1.4712,-.0775; 0.2464083 0.1856039 0.1670291 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= 1057 1056 1057 1057 1057 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1090.98197327235 -1091.17871612808 -0.196742855727 -1091.38201727345 -0.203301145376 -1091.38229711655 -0.000279843099 -1091.38234979677 -0.000052680221 -1091.38235896674 -0.000009169967 -1091.38235960724 -0.000000640498 -1091.38235978573 -0.000000178494 -1091.38235985252 -0.000000066787 -1091.38235989528 -0.000000042763 -1091.38235992225 -0.000000026966 -1091.38235993201 -0.000000009761 -1091.38235993542 -0.000000003409 -1091.38235993584 -0.000000000419 -1091.38235993588 -0.000000000045 -1091.38235994 15 0.7608 9.025586704225e+02 -6.160112266857e+03 2.322289010929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570577044 LenY= 1569443884 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. 0.7608 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 C C C C C C H H H H B C C C H H N N H I C C C C C C H H H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 11 13 13 13 1 1 14 14 1 127 13 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00011 0.00184 0.00026 0.00033 -0.00007 -0.00032 -0.00015 0.00003 0.00000 -0.00637 0.04208 0.01235 0.33075 0.01335 0.04303 0.00132 0.00303 0.01046 0.01031 0.00300 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00006 -0.00001 -0.00000 0.00000 0.00028 0.00008 -0.00038 -0.00875 0.01681 -0.00142 -0.00011 0.00021 -0.00012 0.00115 -0.04441 0.12542 2.07141 0.29316 1.49572 -0.33287 -0.10211 -0.04748 0.12306 0.00003 -7.16562 47.30224 13.88390 371.82399 15.00380 48.37303 5.88641 13.54892 46.73979 46.06687 13.41299 0.00040 -0.00918 -0.02032 0.01636 -0.00823 -0.06661 -0.04689 -0.02163 0.00780 0.00010 0.00003 -0.00013 -0.00312 0.00600 -0.00051 -0.00004 0.00008 -0.00004 0.00041 -0.01585 0.04475 0.73913 0.10461 0.53371 -0.11878 -0.03644 -0.01694 0.04391 0.00001 -2.55687 16.87862 4.95412 132.67604 5.35373 17.26070 2.10042 4.83459 16.67792 16.43781 4.78609 0.00014 -0.00327 -0.00725 0.00584 -0.00294 -0.02377 -0.01673 -0.00772 0.00278 0.00009 0.00003 -0.00013 -0.00292 0.00561 -0.00047 -0.00004 0.00007 -0.00004 0.00038 -0.01481 0.04184 0.69095 0.09779 0.49892 -0.11103 -0.03406 -0.01584 0.04105 0.00001 -2.39019 15.77833 4.63117 124.02713 5.00473 16.13551 1.96349 4.51943 15.59071 15.36625 4.47409 0.00013 -0.00306 -0.00678 0.00546 -0.00274 -0.02222 -0.01564 -0.00722 0.00260 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 0.000511 0.000406 0.000494 0.000765 0.001108 0.000850 0.000358 0.000354 0.000726 0.000866 0.001520 0.002551 0.006539 0.001869 0.000602 -0.000298 0.004514 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5.46241 5.47579 5.48449 5.51025 5.52537 5.53267 5.53872 5.54413 5.55533 5.56798 5.57952 5.59009 5.61807 5.63206 5.65101 5.66466 5.68386 5.69262 5.70783 5.72929 5.73557 5.75604 5.76644 5.79121 5.79756 5.82526 5.84239 5.92179 5.93646 6.02001 6.02776 6.03960 6.05661 6.06394 6.10793 6.12710 6.16798 6.23601 6.24095 6.27225 6.30401 6.65712 6.67655 6.68714 15.57688 22.65185 22.90506 22.96094 23.04630 23.16172 23.19507 23.25538 23.27295 23.29622 23.30238 23.37579 23.52214 23.68984 23.76196 23.83974 23.96945 24.04975 33.18079 33.30194 34.91232 34.92040 35.12539 43.12561 119.82233 2-A. 3.9906 1.0843 5.6933 7.0366 -153.9205 -133.9156 -135.3840 2.5662 2.9209 -13.0631 -12.8472 7.1578 5.6894 2.5662 2.9209 -13.0631 -1.7273 -89.3273 -43.3203 5.4522 4.0529 7.2642 3.2974 -36.9923 6.0953 3.1755 -5433.0467 -2764.8437 -2086.3124 156.9339 153.8373 56.6780 -16.4225 98.1183 27.0197 -1213.6047 -1176.5146 -749.2913 54.4494 11.0317 -9.3964 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-10-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1091.3823599 S2=0.760825 S2-1=0. S2A=0.750066 RMSD=6.397e-09 Dipole=1.1660214,-2.1179838,1.3486104 Quadrupole=3.2357666,-0.9921999,-2.2435667,6.7411725,-5.6197908,-9.2808138 PG=C01 [X(C17H19B1I1N2)] 0 1.3849998304 3.9353907713 0.7788688303 0 1.7644213208 4.0434418329 2.1151473891 0 1.2115381918 3.169514412 3.0521583612 0 0.298017571 2.1994135148 2.6435982124 0 -0.0862055593 2.0563374766 1.2977836099 0 0.4733430616 2.9554656959 0.3810253807 0 1.8019994843 4.6203299277 0.036133097 0 1.4889651985 3.2494728141 4.1065013866 0 -0.1296015419 1.5286073514 3.3971194874 0 0.1936541119 2.8840106876 -0.6735629124 0 -1.1098460837 0.8623449589 0.9568043397 0 -0.5247005362 -0.6009881495 1.2969176456 0 0.8084432732 -2.3681122895 1.614227315 0 -0.4623216103 -2.7607046921 1.8840424777 0 1.7411899401 -2.9225291285 1.625443968 0 -0.8582859119 -3.7238932266 2.1904304929 0 0.7500610382 -1.041122061 1.2534978378 0 -1.2664763572 -1.659910233 1.6864578608 0 -2.1737672003 0.9966100098 1.5332046181 0 -1.6986202521 0.6769439919 -1.2787546784 0 3.1197259084 -1.0406861528 -2.5577443383 0 1.7269326499 -1.1166131741 -2.4887175048 0 1.1084790077 -2.2207059499 -1.8860221983 0 1.9422917306 -3.19714318 -1.3874922075 0 3.3200928955 -3.1754915699 -1.4219296622 0 3.9154141734 -2.0579924951 -2.0270494586 0 3.5906804426 -0.1744920882 -3.0270439954 0 1.1034229819 -0.3094307093 -2.8811749072 0 0.0188126088 -2.2680184455 -1.8103260887 0 3.9306515696 -3.9840485242 -1.0115526157 0 5.0047966039 -1.9900930904 -2.0851062556 0 2.4795175521 4.8081602323 2.4275518689 0 -2.7143028274 -1.6535753776 1.8090740695 0 -3.0283629223 -0.9662483206 2.6042031992 0 -3.1631899828 -1.3289932476 0.8607756705 0 -3.0482176751 -2.670280956 2.0467541363 0 1.9063196946 -0.2618583786 0.8352824269 0 2.2494754865 0.3886071893 1.6505556472 0 2.6988639691 -0.9574514615 0.5326141549 0 1.6341799343 0.3596473047 -0.0237509804