Gaussian 16 GINC-NODO02 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:32,36,2,1,3,6,4,13,14,5,12,11,17,18;21,22,26,23,25,24,20/E:(1,2)(4,5)(6,7)(8,9)(13,14);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3HHHHBC3C3C3HHNNHIC3C3C3C3C3C3HHHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;;;s21;s22;s20s23;s24;s21s25;s21;s22;s23;s25;s26;s17;s32;s32;s32;s18;s36;s36;s36;s2;/rC:-3.16,1.4442,1.0434;-3.3018,.7771,-.1759;-2.1805,.5789,-.9838;-.9376,1.0378,-.5702;-.7523,1.7169,.655;-1.9101,1.9009,1.4427;-4.0324,1.6015,1.6805;-2.2784,.0382,-1.9272;-.0749,.7859,-1.1932;-1.8166,2.4122,2.4042;.6356,2.1723,1.1986;1.8761,2.3345,.3395;4.0508,2.659,-.242;3.3405,2.5259,-1.3903;5.1125,2.82,-.0855;3.6634,2.5511,-2.426;3.1515,2.5496,.7959;2.0254,2.3311,-1.0246;.7835,2.3974,2.3846;2.9252,-1.3833,-.2514;-1.7169,-2.1212,1.0931;-.8361,-1.4677,1.9504;.4954,-1.2732,1.5831;.9327,-1.7387,.3453;.0652,-2.4084,-.5186;-1.2622,-2.596,-.1363;-2.7647,-2.2446,1.3703;-1.1871,-1.0812,2.909;1.1739,-.7389,2.2494;.4156,-2.7732,-1.4857;-1.9522,-3.1027,-.8144;3.4724,2.5922,2.2298;2.9255,3.3859,2.6943;3.2037,1.6609,2.6832;4.5215,2.7606,2.3557;.8855,2.2202,-1.9462;.6313,1.1891,-2.0765;.0465,2.746,-1.5406;1.1492,2.6449,-2.8923;-4.2614,.4212,-.4879; /usr/local/CompChem/Gaussian/g16/g16 Output=48_PhI_a.log chk=48_PhI_a.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 12 1 1 1 12 1 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 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 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 9 9 11 11 11 12 12 13 13 13 14 14 17 18 19 20 21 21 21 22 22 23 23 24 25 25 26 29 32 32 32 36 36 36 2 6 7 3 40 4 8 5 9 6 11 10 24 25 12 19 29 17 18 14 15 17 16 18 32 36 29 24 22 26 27 23 28 24 29 25 26 30 31 34 33 34 35 37 38 39 1.397 1.3893 1.0917 1.3962 1.07 1.3879 1.0918 1.413 1.0935 1.4123 1.5586 1.093 3.1234 3.2677 1.5176 1.2162 3.1415 1.3716 1.3723 1.3568 1.0852 1.3777 1.0851 1.3788 1.47 1.47 3.1634 2.1101 1.392 1.3941 1.0909 1.3948 1.0916 1.3929 1.0907 1.3955 1.394 1.0914 1.0921 3.1729 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 5 5 5 12 12 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 26 21 21 23 22 22 24 9 9 20 20 23 9 9 24 24 26 21 21 25 11 11 19 19 23 17 17 17 33 33 34 29 18 18 18 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 29 29 29 29 29 32 32 32 32 32 32 34 36 36 36 36 36 36 6 7 7 3 40 40 4 8 8 5 9 9 6 11 11 5 10 10 24 25 12 19 29 19 29 17 18 18 15 17 17 16 18 18 13 32 32 14 36 36 26 27 27 23 28 28 24 29 29 20 23 23 25 25 26 30 26 30 30 25 31 31 23 34 23 34 34 33 34 35 34 35 35 32 37 38 39 38 39 39 119.9413 119.8078 120.2506 119.4224 120.2888 120.2888 119.9915 119.8865 120.0997 122.323 117.4219 120.0821 116.0179 124.0286 119.8317 122.3032 118.9206 118.7736 99.2103 98.1275 124.1701 120.1629 89.9106 115.6514 98.5297 126.045 130.6518 103.2949 130.4538 106.7425 122.8037 130.5207 106.7823 122.6966 111.6385 122.1481 126.1648 111.5377 122.6139 125.7301 119.7745 120.2878 119.9254 120.4858 120.2352 119.2641 119.1453 120.0868 120.7472 91.6732 93.8041 119.4353 119.5238 121.0237 98.4724 99.069 119.1274 120.6249 120.245 120.4351 119.9658 119.59 98.2241 56.9371 115.7852 47.4079 148.4251 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 139.5466 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 6 6 7 7 2 2 7 7 1 1 40 40 2 2 8 8 3 3 9 9 3 3 5 5 4 4 11 11 4 4 4 6 6 6 4 4 4 4 5 5 19 19 29 29 5 5 12 12 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 27 27 22 22 27 27 21 21 28 28 22 22 22 29 29 29 22 22 22 24 24 24 20 20 23 23 9 9 24 24 30 30 11 19 23 17 33 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 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 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 29 29 29 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 11 11 24 24 25 25 12 12 12 12 12 12 29 29 29 29 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 32 32 32 32 32 32 36 36 36 36 36 36 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 25 25 25 25 26 26 26 26 26 26 34 34 34 34 34 34 3 40 3 40 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 24 25 24 25 1 10 1 10 12 19 29 12 19 29 20 23 26 30 17 18 17 18 17 18 23 34 23 34 13 32 13 32 14 36 14 36 16 18 16 18 12 32 12 32 12 36 12 36 33 34 35 33 34 35 37 38 39 37 38 39 23 28 23 28 25 31 25 31 24 29 24 29 9 20 25 9 20 25 11 19 34 11 19 34 26 30 26 30 21 31 21 31 21 31 32 32 32 29 29 29 -0.1343 179.8657 -179.9249 0.0751 -0.0152 -179.4224 179.7745 0.3673 0.2963 178.579 -179.7037 -1.421 -0.3177 174.8997 -178.5967 -3.3793 0.164 176.1314 -174.9297 1.0378 -96.205 -70.8412 79.1246 104.4884 0.0031 179.4111 -176.1447 3.2633 19.4309 -159.0672 -80.8346 -164.7468 16.7551 94.9877 -150.9528 -31.3043 23.5999 146.2481 -170.3161 10.9108 8.2434 -170.5297 -74.5823 106.6446 23.1706 -177.9149 -101.4194 57.4952 -179.6989 2.6913 -0.6554 -178.2651 179.428 3.1743 0.4473 -175.8064 -0.1846 179.6158 179.8802 -0.3195 0.6294 178.1225 -179.312 -1.8189 -0.0852 176.0273 179.7344 -4.1531 -60.5994 59.4007 179.4007 122.153 -117.847 2.153 -84.0701 35.9299 155.9299 100.2236 -139.7764 -19.7764 0.5991 179.1846 -178.1207 0.4649 -0.6625 -179.5578 178.062 -0.8334 0.1513 178.5091 -178.4478 -0.0901 83.5517 177.6301 -0.8537 -94.7949 -0.7165 -179.2003 -88.7957 -74.4485 -123.9525 89.5354 103.8825 54.3786 -177.6913 1.7174 0.7912 -179.8001 -73.6933 105.2062 -0.0254 178.874 -179.4365 -0.537 -25.6787 -51.2856 17.1655 -26.268 93.732 -146.268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1893.8306904105 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 25 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00105 0.00219 0.00380 0.00633 0.00848 0.00968 0.01090 0.01148 0.01263 0.01409 0.01429 0.01562 0.01690 0.01855 0.02021 0.02071 0.02078 0.02134 0.02136 0.02156 0.02173 0.02180 0.02184 0.02186 0.02196 0.02207 0.02248 0.02401 0.02623 0.02788 0.03216 0.03499 0.03725 0.04090 0.05482 0.05846 0.07305 0.07507 0.07642 0.08641 0.09839 0.10992 0.11561 0.12396 0.12925 0.13678 0.14245 0.15612 0.15912 0.15948 0.15996 0.15997 0.15997 0.15999 0.16001 0.16006 0.16015 0.16048 0.16145 0.16295 0.17154 0.18252 0.19780 0.20660 0.21692 0.21987 0.22028 0.22100 0.22455 0.22966 0.23268 0.23448 0.25531 0.26679 0.27936 0.32132 0.33459 0.33792 0.34465 0.34575 0.34601 0.34621 0.34626 0.34652 0.34696 0.34720 0.35378 0.35389 0.35575 0.37085 0.37145 0.37223 0.37243 0.37272 0.38077 0.39081 0.40164 0.40456 0.41289 0.42368 0.42817 0.44231 0.44876 0.45229 0.46068 0.46460 0.46593 0.46739 0.47608 0.49015 0.49995 0.54992 0.58369 -9.38788000e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.63766 2.63220 2.06599 2.63692 2.06491 2.62996 2.06561 2.66656 2.06624 2.66605 2.95877 2.06719 5.65151 6.10650 2.87828 2.29794 5.68426 2.60923 2.61089 2.56067 2.05232 2.60008 2.05204 2.60753 2.72450 2.73109 5.45897 3.98614 2.63036 2.63445 2.06260 2.63487 2.06256 2.63165 2.06049 2.63614 2.63388 2.06235 2.06392 4.76952 2.07720 2.07958 2.07309 2.07823 2.07256 2.07622 2.09779 2.09313 2.09226 2.08012 2.10152 2.10147 2.09741 2.09491 2.09067 2.13166 2.07043 2.07985 2.02889 2.15357 2.09634 2.13022 2.07960 2.07336 1.81879 1.78797 2.20656 2.05776 1.60448 2.01706 1.75689 2.17552 2.28716 1.82034 2.27534 1.87424 2.13361 2.27549 1.87629 2.13125 1.92935 2.16780 2.18307 1.92413 2.19576 2.15391 2.09140 2.09522 2.09649 2.10134 2.10016 2.08139 2.08079 2.09296 2.10872 1.55532 1.60635 2.08676 2.08382 2.11196 1.75583 1.75957 2.07915 2.10523 2.09876 2.10157 2.09785 2.08368 1.79306 1.14160 2.10615 1.01729 2.62756 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0.00006 -0.00004 0.00029 -0.00004 0.00029 -0.00005 0.00032 0.00009 0.00046 0.00014 0.00025 0.00020 -0.00023 -0.00012 -0.00017 0.00039 0.00037 0.00040 -0.00004 -0.00006 -0.00003 0.00004 0.00005 -0.00000 0.00000 -0.00006 -0.00008 -0.00002 -0.00004 -0.00001 0.00020 -0.00002 0.00019 0.00022 -0.00005 0.00000 0.00001 -0.00026 -0.00021 -0.00024 -0.00034 -0.00044 -0.00003 -0.00013 -0.00023 0.00003 0.00014 -0.00002 0.00009 0.00026 0.00028 0.00005 0.00008 -0.00006 -0.00004 -0.00001 -0.00002 0.00026 0.00000 0.00012 0.00000 2.63765 2.63222 2.06599 2.63694 2.06490 2.62994 2.06561 2.66658 2.06625 2.66601 2.95876 2.06719 5.65044 6.10609 2.87830 2.29795 5.68393 2.60924 2.61086 2.56067 2.05232 2.60008 2.05204 2.60754 2.72447 2.73109 5.45817 3.98614 2.63034 2.63447 2.06260 2.63489 2.06256 2.63162 2.06050 2.63617 2.63386 2.06235 2.06392 4.77095 2.07721 2.07958 2.07310 2.07823 2.07255 2.07622 2.09780 2.09313 2.09225 2.08012 2.10152 2.10146 2.09739 2.09490 2.09069 2.13167 2.07049 2.07979 2.02891 2.15340 2.09650 2.13020 2.07960 2.07338 1.81899 1.78808 2.20649 2.05791 1.60446 2.01698 1.75713 2.17549 2.28720 1.82033 2.27533 1.87424 2.13361 2.27553 1.87628 2.13123 1.92935 2.16790 2.18299 1.92415 2.19577 2.15392 2.09140 2.09524 2.09648 2.10136 2.10017 2.08136 2.08078 2.09287 2.10883 1.55512 1.60628 2.08680 2.08378 2.11195 1.75602 1.75973 2.07916 2.10521 2.09876 2.10157 2.09784 2.08369 1.79304 1.14164 2.10627 1.01726 2.62736 1.93497 1.92492 1.90119 1.89242 1.90699 1.90302 2.55844 1.95427 1.90720 1.90480 1.88893 1.90392 1.90415 0.00726 3.13520 -3.12990 -0.00196 0.01149 -3.12718 -3.13453 0.00999 -0.01132 3.10886 -3.13926 -0.01908 -0.00317 3.08452 -3.12341 -0.03572 0.02072 3.06176 -3.06669 -0.02565 -1.67461 -1.21740 1.41471 1.87192 -0.02486 3.11382 -3.06939 0.06929 0.52561 -2.54825 -1.30325 -2.72026 0.48907 1.73406 -2.64130 -0.55471 0.35444 2.51679 -2.76638 0.39813 0.30885 -2.80981 -1.01290 2.15161 0.40486 3.04782 -1.82311 0.81985 3.13298 0.07014 -0.02646 -3.08929 -3.13469 0.14993 0.02636 -2.97220 -0.02083 3.13952 3.12284 -0.00000 0.01701 3.07902 -3.12272 -0.06071 -0.01696 2.98570 3.14150 -0.13903 -1.10497 0.99127 3.07922 2.12676 -2.06018 0.02777 -1.71246 0.38009 2.46099 1.59004 -2.60060 -0.51970 0.00682 3.12213 -3.12191 -0.00661 -0.01281 -3.14014 3.11591 -0.01142 0.00818 3.10987 -3.10741 -0.00571 1.51219 3.08509 -0.01752 -1.58913 -0.01623 -3.11884 -1.55666 -1.26417 -2.64124 1.54439 1.83687 0.45981 -3.09105 0.03953 0.01163 -3.14098 -1.21935 1.90809 0.00366 3.13111 -3.12695 0.00049 -0.11379 -0.56245 1.13424 -0.71965 1.40204 -2.80649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001096 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.651753e-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 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 9 9 11 11 11 12 12 13 13 13 14 14 17 18 19 20 21 21 21 22 22 23 23 24 25 25 26 29 32 32 32 36 36 36 2 6 7 3 40 4 8 5 9 6 11 10 24 25 12 19 29 17 18 14 15 17 16 18 32 36 29 24 22 26 27 23 28 24 29 25 26 30 31 34 33 34 35 37 38 39 1.3958 1.3929 1.0933 1.3954 1.0927 1.3917 1.0931 1.4111 1.0934 1.4108 1.5657 1.0939 2.9906 3.2314 1.5231 1.216 3.008 1.3807 1.3816 1.355 1.086 1.3759 1.0859 1.3798 1.4417 1.4452 2.8888 2.1094 1.3919 1.3941 1.0915 1.3943 1.0915 1.3926 1.0904 1.395 1.3938 1.0913 1.0922 2.5239 1.0992 1.1005 1.097 1.0998 1.0968 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 5 5 5 12 12 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 26 21 21 23 22 22 24 9 9 20 20 23 9 9 24 24 26 21 21 25 11 11 19 19 23 17 17 17 33 33 34 29 18 18 18 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 29 29 29 29 29 32 32 32 32 32 32 34 36 36 36 36 36 36 6 7 7 3 40 40 4 8 8 5 9 9 6 11 11 5 10 10 24 25 12 19 29 19 29 17 18 18 15 17 17 16 18 18 13 32 32 14 36 36 26 27 27 23 28 28 24 29 29 20 23 23 25 25 26 30 26 30 30 25 31 31 23 34 23 34 34 33 34 35 34 35 35 32 37 38 39 38 39 39 120.1945 119.9273 119.8777 119.1819 120.4081 120.4053 120.1727 120.0293 119.7867 122.1354 118.6272 119.1667 116.2471 123.3905 120.1114 122.0523 119.1525 118.795 104.209 102.4434 126.4264 117.9009 91.9301 115.5691 100.6627 124.6479 131.0447 104.2979 130.3675 107.3858 122.2466 130.3761 107.5036 122.1117 110.5439 124.206 125.0805 110.2447 125.8076 123.4098 119.8287 120.0474 120.1198 120.3981 120.3302 119.2547 119.2206 119.9179 120.821 89.1131 92.0372 119.5627 119.3939 121.0063 100.6018 100.8161 119.1263 120.6207 120.25 120.4112 120.1977 119.3861 102.7345 65.4089 120.6734 58.2864 150.548 110.8647 110.282 108.9313 108.4275 109.2655 109.041 146.6156 111.9722 109.2731 109.1377 108.2286 109.0862 109.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 6 6 7 7 2 2 7 7 1 1 40 40 2 2 8 8 3 3 9 9 3 3 5 5 4 4 11 11 4 4 4 6 6 6 4 4 4 4 5 5 19 19 29 29 5 5 12 12 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 27 27 22 22 27 27 21 21 28 28 22 22 22 29 29 29 22 22 22 24 24 24 20 20 23 23 9 9 24 24 30 30 11 19 23 17 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 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 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 29 29 29 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 11 11 24 24 25 25 12 12 12 12 12 12 29 29 29 29 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 32 32 32 32 32 32 36 36 36 36 36 36 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 25 25 25 25 26 26 26 26 26 26 34 34 34 34 34 3 40 3 40 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 24 25 24 25 1 10 1 10 12 19 29 12 19 29 20 23 26 30 17 18 17 18 17 18 23 34 23 34 13 32 13 32 14 36 14 36 16 18 16 18 12 32 12 32 12 36 12 36 33 34 35 33 34 35 37 38 39 37 38 39 23 28 23 28 25 31 25 31 24 29 24 29 9 20 25 9 20 25 11 19 34 11 19 34 26 30 26 30 21 31 21 31 21 31 32 32 32 29 29 0.4161 179.6339 -179.3302 -0.1124 0.6584 -179.174 -179.5951 0.5725 -0.6489 178.1257 -179.8668 -1.0922 -0.1809 176.7327 -178.9584 -2.0449 1.1864 175.4242 -175.711 -1.4732 -95.9582 -69.7652 81.0488 107.2417 -1.424 178.4089 -175.863 3.9699 30.0954 -146.0245 -74.6755 -155.8797 28.0004 99.3494 -151.3246 -31.7738 20.3242 144.2109 -158.4965 22.814 17.7022 -160.9872 -58.0371 123.2734 23.1859 174.6296 -104.4695 46.9743 179.5034 4.0342 -1.5165 -176.9858 -179.6035 8.6133 1.5091 -170.2741 -1.187 179.878 178.9314 -0.0035 0.9772 176.3983 -178.9161 -3.495 -0.9688 171.0499 179.9891 -7.9922 -63.3182 56.7815 176.4151 121.8678 -118.0324 1.6011 -98.1389 21.7562 140.9814 91.1048 -149.0001 -29.7749 0.3886 178.8821 -178.8722 -0.3787 -0.7305 -179.9121 178.5298 -0.6519 0.4692 178.1712 -178.0404 -0.3384 86.6297 176.7655 -1.0041 -91.0509 -0.9152 -178.6847 -89.1761 -72.4119 -151.3065 88.4885 105.2526 26.3581 -177.1055 2.2566 0.6678 -179.9701 -69.8787 109.3095 0.2068 179.3951 -179.1577 0.0306 -6.5194 -32.225 64.9722 -41.2332 80.3245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0399222403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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9.395011 8.149265 5.700864 7.360750 4.691770 3.292921 1.086043 2.218551 0.000000 7.802652 7.712362 6.611229 5.438943 5.537023 6.833009 8.798977 6.837668 4.677251 7.235237 4.742621 3.292543 2.218497 1.085895 2.761963 0.000000 6.420592 6.772364 5.962986 4.571342 4.002951 5.150609 7.307203 6.574808 4.159368 5.229813 2.572476 1.380743 1.375903 2.200785 2.160371 3.267947 0.000000 5.710437 5.763825 4.794347 3.512103 3.397479 4.682136 6.693484 5.255291 2.975788 5.089893 2.644323 1.381623 2.205641 1.379847 3.272969 2.162436 2.181187 0.000000 4.264738 5.054440 4.786262 3.621979 2.389987 2.899697 4.934507 5.722971 3.927668 2.641894 1.216017 2.323222 4.188701 4.547556 4.991988 5.594313 2.853964 3.630912 0.000000 6.862431 6.593901 5.452614 4.461418 4.845215 6.095789 7.872930 5.549715 3.632925 6.661202 4.379112 3.876033 4.070801 4.265492 4.505665 4.872131 3.825912 4.154153 4.916227 0.000000 4.144993 3.790536 3.547063 3.708222 4.111158 4.277765 4.768063 3.789928 4.020498 4.966527 4.951630 5.895851 7.630395 7.575995 8.434116 8.342002 6.669214 6.567023 5.223050 4.886652 0.000000 4.046300 4.098671 3.839515 3.527569 3.501573 3.746336 4.701204 4.363697 3.838806 4.230526 3.995456 4.999979 6.721535 6.856201 7.482093 7.734297 5.638452 5.892117 4.055023 4.359168 1.391926 0.000000 4.714110 4.737115 4.118388 3.390968 3.378932 4.087121 5.533672 4.590250 3.343565 4.559880 3.418011 4.077879 5.525916 5.756652 6.219793 6.640775 4.526076 4.966432 3.570370 3.047527 2.417778 1.394311 0.000000 5.361141 5.046978 4.105365 3.427072 3.890739 4.852711 6.294930 4.269086 2.990648 5.513372 3.992395 4.244665 5.383889 5.445791 6.052230 6.175032 4.681309 4.794636 4.461980 2.109374 2.778523 2.404008 1.392607 0.000000 5.454601 4.817884 3.849335 3.627712 4.462944 5.291477 6.363858 3.693889 3.231422 6.113749 4.961448 5.278518 6.485104 6.330793 7.196078 6.922302 5.887122 5.609547 5.557286 3.046952 2.419363 2.792034 2.426272 1.394985 0.000000 4.889478 4.197407 3.557961 3.760004 4.555304 5.030536 5.654368 3.422009 3.747268 5.867305 5.371346 6.016659 7.527184 7.345004 8.307886 7.979151 6.775120 6.444003 5.873058 4.358163 1.394091 2.410677 2.790908 2.404449 1.393791 0.000000 4.085489 3.749946 3.869353 4.314545 4.654692 4.505208 4.487886 4.113384 4.805149 5.145106 5.654524 6.739013 8.590396 8.505231 9.423038 9.271920 7.579337 7.421288 5.855155 5.977409 1.091481 2.156438 3.406119 3.869837 3.407871 2.159156 0.000000 3.900383 4.286486 4.335323 4.029371 3.650763 3.554826 4.356625 5.024367 4.526706 3.786180 4.078588 5.282721 7.099907 7.327337 7.850931 8.271253 5.891706 6.322301 3.856561 5.194907 2.159424 1.091459 2.150071 3.390656 3.883279 3.402889 2.489626 0.000000 5.055655 5.322585 4.762285 3.811147 3.437539 4.166404 5.836481 5.364262 3.761082 4.412822 3.007982 3.614312 4.944665 5.392628 5.566450 6.364552 3.831426 4.703777 2.888764 3.124014 3.403705 2.156274 1.090362 2.164305 3.416596 3.881017 4.302859 2.471543 0.000000 6.257743 5.467619 4.362209 4.198607 5.205679 6.135223 7.201540 3.964513 3.599544 7.012538 5.674016 5.759979 6.711163 6.446580 7.372560 6.888087 6.323509 5.863379 6.382261 3.118890 3.408751 3.883363 3.415890 2.165160 1.091350 2.160160 4.309162 4.974551 4.319752 0.000000 5.366098 4.466967 3.897254 4.402285 5.349687 5.735687 6.061097 3.500781 4.400578 6.632580 6.307416 6.932379 8.430042 8.140423 9.223586 8.688189 7.749086 7.232248 6.872207 5.196646 2.160564 3.402398 3.883074 3.393399 2.151614 1.092180 2.491181 4.308332 4.973141 2.479524 0.000000 6.832131 7.349569 6.688104 5.333063 4.568555 5.509868 7.615715 7.378553 5.057486 5.389118 3.059001 2.494649 2.500381 3.594250 2.796944 4.627339 1.441744 3.579915 2.755130 4.165256 6.738375 5.527364 4.435242 4.872531 6.217236 7.030373 7.620059 5.609850 3.495655 6.785733 8.079908 0.000000 6.673357 7.382670 6.907325 5.591603 4.589463 5.299445 7.341080 7.714697 5.514990 4.969280 3.057824 2.848657 3.229457 4.219230 3.558342 5.259226 2.101371 4.035535 2.419822 5.131132 7.051916 5.777205 4.882168 5.545648 6.870579 7.524299 7.830314 5.660133 3.894910 7.538514 8.582632 1.099209 0.000000 6.507718 6.972125 6.318917 5.032105 4.348393 5.263449 7.293442 6.982512 4.774724 5.214267 3.016544 2.799103 3.202912 4.166830 3.547491 5.205360 2.095139 3.978283 2.655136 3.564749 5.876399 4.636841 3.514507 4.040250 5.422393 6.200328 6.772874 4.748488 2.523923 6.060330 7.271871 1.100466 1.784386 0.000000 7.923310 8.405524 7.683557 6.319316 5.634822 6.605520 8.712162 8.313978 5.938442 6.475628 4.131103 3.372065 2.590110 3.892164 2.429502 4.807111 2.075666 4.231490 3.839446 4.507117 7.612068 6.408955 5.237588 5.548967 6.905917 7.823740 8.530899 6.525193 4.294126 7.383185 8.868008 1.097034 1.790947 1.789476 0.000000 5.289200 5.167021 4.211264 3.189957 3.365615 4.515497 6.262732 4.579654 2.780933 5.083791 3.232117 2.516755 3.588655 2.487727 4.617903 2.771634 3.584788 1.445233 4.367915 5.028900 6.709153 6.270861 5.577283 5.337336 5.853985 6.521685 7.449690 6.726554 5.534363 6.038024 7.153905 4.935454 5.265217 5.261059 5.653694 0.000000 5.243878 4.837824 3.700881 2.862804 3.496371 4.685360 6.272848 3.836309 2.252854 5.440068 3.692757 3.117959 4.171956 3.042724 5.171650 3.188270 4.194770 2.118376 4.897807 4.715462 6.268942 6.035626 5.381925 4.924729 5.214885 5.893360 7.015709 6.634142 5.542519 5.268183 6.415871 5.510227 5.963535 5.658002 6.226604 1.099751 0.000000 4.438958 4.477100 3.758717 2.822069 2.746942 3.679226 5.344538 4.320709 2.813964 4.205994 2.859609 2.648352 4.218759 3.321508 5.282269 3.753254 3.902263 2.082770 3.951787 5.575151 6.470576 6.018322 5.528477 5.518751 6.019686 6.475140 7.094424 6.336801 5.484759 6.356228 7.110232 5.101824 5.227915 5.394609 5.951220 1.096753 1.779582 0.000000 6.189122 6.067543 5.157054 4.240799 4.390976 5.446971 7.110059 5.450958 3.831076 5.944535 4.176982 3.312374 3.869649 2.628480 4.786575 2.538351 4.160388 2.082534 5.237210 5.856720 7.795245 7.368602 6.649202 6.364039 6.860431 7.563674 8.525297 7.811469 6.563711 6.956360 8.152087 5.563539 5.864869 6.039260 6.160617 1.098691 1.790746 1.788444 0.000000 2.164763 1.092703 2.164378 3.408072 3.936364 3.409690 2.494310 2.495519 4.297481 4.304914 5.499056 6.559814 8.685069 8.102183 9.733763 8.652189 7.850667 6.771662 6.121228 7.447411 4.206039 4.779030 5.565309 5.808618 5.364210 4.550930 3.928859 4.960732 6.242763 5.938551 4.573886 8.429225 8.464847 8.020104 9.481587 6.075301 5.657288 5.399264 6.918030 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:32,36,2,1,3,6,4,13,14,5,12,11,17,18;21,22,26,23,25,24,20/E:(1,2)(4,5)(6,7)(8,9)(13,14);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3HHHHBC3C3C3HHNNHIC3C3C3C3C3C3HHHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;;;s21;s22;s20s23;s24;s21s25;s21;s22;s23;s25;s26;s17;s32;s32;s32;s18;s36;s36;s36;s2;/rC:3.9323,-2.1435,.4336;4.0913,-1.4536,-.7694;2.967,-.9239,-1.4037;1.7034,-1.0959,-.8464;1.5044,-1.8025,.3587;2.6638,-2.306,.9855;4.8061,-2.5541,.9465;3.0789,-.3548,-2.3302;.8465,-.6245,-1.3354;2.5602,-2.8377,1.9359;.1128,-1.9258,1.0657;-1.25,-1.9279,.3856;-3.4891,-1.7002,.1252;-2.9792,-2.0862,-1.0695;-4.5118,-1.4768,.4144;-3.4746,-2.2801,-2.0161;-2.4405,-1.6169,1.0121;-1.6171,-2.2383,-.9097;.0929,-1.9587,2.2811;-1.5839,1.8714,-.305;3.1995,1.928,.6926;2.3042,1.3718,1.6017;.9349,1.3806,1.3388;.4743,1.9436,.1513;1.3589,2.5145,-.7639;2.7243,2.5047,-.4843;4.2716,1.9016,.8956;2.6685,.902,2.5171;.2431,.9163,2.0422;.991,2.9544,-1.6924;3.4216,2.9416,-1.2025;-2.5441,-1.1666,2.3778;-2.1934,-1.9421,3.0735;-1.9349,-.2627,2.5287;-3.5932,-.9318,2.5965;-.758,-2.8205,-1.9156;-.3472,-2.0603,-2.5959;.0798,-3.3305,-1.4249;-1.3322,-3.5527,-2.4998;5.0855,-1.3189,-1.2024; 0.2853687 0.2206829 0.1527902 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 0.7654 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 C H H H C H 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 13 1 1 1 13 1 1 1 1 -0.01531 0.01985 -0.01544 0.02429 -0.03868 0.02165 0.00072 0.00073 -0.00171 -0.00152 0.04619 -0.02823 -0.00386 -0.00305 -0.00043 -0.00048 0.05351 0.05529 -0.00650 0.00000 -0.00050 0.00109 0.00404 0.00054 -0.00055 0.00068 0.00004 -0.00003 0.00037 0.00004 -0.00008 -0.00622 0.00214 0.00169 0.00005 -0.00608 0.00224 0.00160 0.00046 -0.00158 -17.20720 22.31614 -17.36284 27.30795 -43.48139 24.33712 3.23276 3.24581 -7.62417 -6.80640 66.24794 -31.74009 -4.33525 -3.43112 -1.91439 -2.15608 17.28879 17.86318 -29.03942 0.00096 -0.55984 1.22479 4.53721 0.61223 -0.62329 0.76862 0.19992 -0.14645 1.63877 0.17928 -0.33775 -6.98763 9.54658 7.56046 0.20918 -6.83266 10.00042 7.17033 2.04745 -7.07758 -6.13996 7.96296 -6.19549 9.74416 -15.51524 8.68409 1.15353 1.15818 -2.72049 -2.42869 23.63891 -11.32565 -1.54693 -1.22431 -0.68310 -0.76934 6.16907 6.37403 -10.36199 0.00034 -0.19977 0.43704 1.61899 0.21846 -0.22240 0.27426 0.07134 -0.05226 0.58475 0.06397 -0.12052 -2.49336 3.40646 2.69776 0.07464 -2.43806 3.56840 2.55855 0.73058 -2.52546 -5.73970 7.44386 -5.79162 9.10895 -14.50383 8.11799 1.07833 1.08268 -2.54315 -2.27037 22.09793 -10.58735 -1.44609 -1.14450 -0.63857 -0.71919 5.76692 5.95851 -9.68651 0.00032 -0.18674 0.40855 1.51345 0.20422 -0.20791 0.25638 0.06669 -0.04885 0.54663 0.05980 -0.11266 -2.33082 3.18440 2.52190 0.06977 -2.27913 3.33578 2.39176 0.68296 -2.36083 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 0.027797 -0.054784 0.030714 -0.050300 0.038521 -0.048694 0.001130 0.003891 0.002860 -0.002518 -0.127194 -0.042455 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0.010694741 -0.017376992 -0.015113322 -0.005685891 -0.004672822 0.052204411 0.010438393 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7637 0.7638 0.7637 0.7634 0.7631 0.7629 0.7628 0.7629 0.7628 0.7627 0.7626 0.7625 0.7625 0.7625 0.7625 0.7624 0.7624 0.7623 0.7623 0.7623 0.7623 0.7624 0.7624 open 1 1 1 -1090.53642811731 -1090.53642923889 -0.000001121577 -1090.53642931772 -0.000000078835 -1090.53642932135 -0.000000003626 -1090.53642932308 -0.000000001735 -1090.53642932323 -0.000000000153 -1090.53642932326 -0.000000000029 -1090.53642932330 -0.000000000040 -1090.53642932332 -0.000000000022 -1090.53642932 9 0.7624 8.972504363076e+02 -6.219144308236e+03 2.354811725256e+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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-2.16473792e-01 -4.45419471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1729 -0.5502 -1.1321 3.4135 -127.1360 -151.0216 -135.2171 11.0763 -1.3554 1.9223 10.6556 -13.2300 2.5745 11.0763 -1.3554 1.9223 -127.7315 92.8474 -22.1876 -40.2976 28.9507 1.7511 -46.4902 22.2808 -34.2379 -15.8899 -4404.6398 -3490.1635 -1188.9940 -46.3516 6.4914 -101.1719 -10.9121 12.5374 -9.6117 -1371.6650 -937.2110 -735.0157 -37.1806 30.4516 4.9026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1090.5364293 0.762409 0. 0.750135 9.494E-9 1.002E-5 3.9657587,-6.0376893,2.0719305,11.0559154,-0.0597261,-1.4095082 C01 [X(C17H19B1I1N2)] 1.1280815 0.4142819 -0.599492 -0.000007466 -0.000005636 -0.000005711 -0.000009787 0.000000854 0.000007239 0.000006377 -0.000000226 -0.000003887 0.000006560 0.000018383 -0.000016427 -0.000027734 0.000013556 0.000018090 0.000011989 -0.000004648 -0.000006255 0.000001546 -0.000000280 0.000002243 -0.000001516 0.000001751 0.000000145 0.000001567 -0.000022599 0.000018487 -0.000000492 -0.000002060 0.000001995 0.000032656 -0.000017841 -0.000005221 -0.000019309 0.000021074 0.000016608 0.000000924 -0.000007371 -0.000000547 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0.000003398 0.000002596 369.9107699999999 AuxInfo=1/0/N:32,36,2,1,3,6,4,13,14,5,12,11,17,18;21,22,26,23,25,24,20/E:(1,2)(4,5)(6,7)(8,9)(13,14);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3HHHHBC3C3C3HHNNHIC3C3C3C3C3C3HHHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;;;s21;s22;s20s23;s24;s21s25;s21;s22;s23;s25;s26;s17;s32;s32;s32;s18;s36;s36;s36;s2;/rC:-3.2401,1.5562,.8475;-3.3624,.7273,-.2689;-2.2161,.3701,-.9799;-.9704,.8483,-.5845;-.8126,1.7017,.5281;-1.9881,2.0255,1.2378;-4.1289,1.8347,1.42;-2.2921,-.3029,-1.8379;-.0831,.5096,-1.1264;-1.9103,2.663,2.1233;.5819,2.1736,1.0612;1.8446,2.3776,.2341;4.0473,2.5764,-.2571;3.3587,2.7265,-1.4144;5.1166,2.5933,-.0675;3.712,2.916,-2.4236;3.1269,2.3777,.7461;2.016,2.6188,-1.1154;.7077,2.3358,2.2598;2.9019,-1.3291,-.1741;-1.6489,-2.2371,1.3572;-.8094,-1.4218,2.1107;.5007,-1.1838,1.6969;.9564,-1.7636,.5156;.1298,-2.5917,-.244;-1.1752,-2.8262,.1858;-2.679,-2.4047,1.6767;-1.1772,-.9418,3.0194;1.1422,-.52,2.2772;.4936,-3.0432,-1.1686;-1.8292,-3.4659,-.4108;3.4495,2.1015,2.1239;3.0104,2.8592,2.7883;3.0602,1.1147,2.4164;4.5402,2.1052,2.2417;.964,2.9097,-2.0627;.6601,2.0163,-2.6274;.0873,3.29,-1.5246;1.3148,3.6772,-2.7662;-4.3421,.3523,-.5746; Gaussian 16 GINC-NODO02 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:32,36,2,1,3,6,4,13,14,5,12,11,17,18;21,22,26,23,25,24,20/E:(1,2)(4,5)(6,7)(8,9)(13,14);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3HHHHBC3C3C3HHNNHIC3C3C3C3C3C3HHHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;;;s21;s22;s20s23;s24;s21s25;s21;s22;s23;s25;s26;s17;s32;s32;s32;s18;s36;s36;s36;s2;/rC:-3.2401,1.5562,.8475;-3.3624,.7273,-.2689;-2.2161,.3701,-.9799;-.9704,.8483,-.5845;-.8126,1.7017,.5281;-1.9881,2.0255,1.2378;-4.1289,1.8347,1.42;-2.2921,-.3029,-1.8379;-.0831,.5096,-1.1264;-1.9103,2.663,2.1233;.5819,2.1736,1.0612;1.8446,2.3776,.2341;4.0473,2.5764,-.2571;3.3587,2.7264,-1.4144;5.1166,2.5933,-.0675;3.712,2.916,-2.4236;3.1269,2.3777,.7461;2.016,2.6188,-1.1154;.7077,2.3358,2.2598;2.9019,-1.3291,-.1741;-1.6489,-2.2371,1.3572;-.8094,-1.4218,2.1107;.5007,-1.1838,1.6969;.9564,-1.7636,.5156;.1298,-2.5917,-.244;-1.1752,-2.8262,.1858;-2.679,-2.4047,1.6767;-1.1772,-.9418,3.0194;1.1422,-.52,2.2772;.4936,-3.0432,-1.1686;-1.8292,-3.4659,-.4108;3.4495,2.1015,2.1239;3.0104,2.8592,2.7883;3.0602,1.1147,2.4164;4.5402,2.1052,2.2417;.964,2.9097,-2.0627;.6601,2.0163,-2.6274;.0873,3.29,-1.5246;1.3148,3.6772,-2.7662;-4.3421,.3523,-.5746; 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 12 1 1 1 12 1 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 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 0 1 1 1 0 1 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 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_PhI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 9 9 11 11 11 12 12 13 13 13 14 14 17 18 19 20 21 21 21 22 22 23 23 24 25 25 26 29 32 32 32 36 36 36 2 6 7 3 40 4 8 5 9 6 11 10 24 25 12 19 29 17 18 14 15 17 16 18 32 36 29 24 22 26 27 23 28 24 29 25 26 30 31 34 33 34 35 37 38 39 1.3958 1.3929 1.0933 1.3954 1.0927 1.3917 1.0931 1.4111 1.0934 1.4108 1.5657 1.0939 2.9906 3.2314 1.5231 1.216 3.008 1.3807 1.3816 1.355 1.086 1.3759 1.0859 1.3798 1.4417 1.4452 2.8888 2.1094 1.3919 1.3941 1.0915 1.3943 1.0915 1.3926 1.0904 1.395 1.3938 1.0913 1.0922 2.5239 1.0992 1.1005 1.097 1.0998 1.0968 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 5 5 5 12 12 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 22 22 26 21 21 23 22 22 24 9 9 20 20 23 9 9 24 24 26 21 21 25 11 11 19 19 23 17 17 17 33 33 34 29 18 18 18 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 29 29 29 29 29 32 32 32 32 32 32 34 36 36 36 36 36 36 6 7 7 3 40 40 4 8 8 5 9 9 6 11 11 5 10 10 24 25 12 19 29 19 29 17 18 18 15 17 17 16 18 18 13 32 32 14 36 36 26 27 27 23 28 28 24 29 29 20 23 23 25 25 26 30 26 30 30 25 31 31 23 34 23 34 34 33 34 35 34 35 35 32 37 38 39 38 39 39 120.1945 119.9273 119.8777 119.1819 120.4081 120.4053 120.1727 120.0293 119.7867 122.1354 118.6272 119.1667 116.2471 123.3905 120.1114 122.0523 119.1525 118.795 104.209 102.4434 126.4264 117.9009 91.9301 115.5691 100.6627 124.6479 131.0447 104.2979 130.3675 107.3858 122.2466 130.3761 107.5036 122.1117 110.5439 124.206 125.0805 110.2447 125.8076 123.4098 119.8287 120.0474 120.1198 120.3981 120.3302 119.2547 119.2206 119.9179 120.821 89.1131 92.0372 119.5627 119.3939 121.0063 100.6018 100.8161 119.1263 120.6207 120.25 120.4112 120.1977 119.3861 102.7345 65.4089 120.6734 58.2864 150.548 110.8647 110.282 108.9313 108.4275 109.2655 109.041 146.6156 111.9722 109.2731 109.1377 108.2286 109.0862 109.0989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 6 6 7 7 2 2 7 7 1 1 40 40 2 2 8 8 3 3 9 9 3 3 5 5 4 4 11 11 4 4 4 6 6 6 4 4 4 4 5 5 19 19 29 29 5 5 12 12 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 27 27 22 22 27 27 21 21 28 28 22 22 22 29 29 29 22 22 22 24 24 24 20 20 23 23 9 9 24 24 30 30 11 19 23 17 33 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 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 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 29 29 29 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 11 11 24 24 25 25 12 12 12 12 12 12 29 29 29 29 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 32 32 32 32 32 32 36 36 36 36 36 36 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 25 25 25 25 26 26 26 26 26 26 34 34 34 34 34 34 3 40 3 40 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 24 25 24 25 1 10 1 10 12 19 29 12 19 29 20 23 26 30 17 18 17 18 17 18 23 34 23 34 13 32 13 32 14 36 14 36 16 18 16 18 12 32 12 32 12 36 12 36 33 34 35 33 34 35 37 38 39 37 38 39 23 28 23 28 25 31 25 31 24 29 24 29 9 20 25 9 20 25 11 19 34 11 19 34 26 30 26 30 21 31 21 31 21 31 32 32 32 29 29 29 0.4161 179.6339 -179.3302 -0.1124 0.6584 -179.174 -179.5951 0.5725 -0.6489 178.1257 -179.8668 -1.0922 -0.1809 176.7327 -178.9584 -2.0449 1.1864 175.4242 -175.711 -1.4732 -95.9582 -69.7652 81.0488 107.2417 -1.424 178.4089 -175.863 3.9699 30.0954 -146.0245 -74.6755 -155.8797 28.0004 99.3494 -151.3246 -31.7738 20.3242 144.2109 -158.4965 22.814 17.7022 -160.9872 -58.0371 123.2734 23.1859 174.6296 -104.4695 46.9743 179.5034 4.0342 -1.5165 -176.9858 -179.6035 8.6133 1.5091 -170.2741 -1.187 179.878 178.9314 -0.0035 0.9772 176.3983 -178.9161 -3.495 -0.9688 171.0499 179.9891 -7.9922 -63.3182 56.7815 176.4151 121.8678 -118.0324 1.6011 -98.1389 21.7562 140.9814 91.1048 -149.0001 -29.7749 0.3886 178.8821 -178.8722 -0.3787 -0.7305 -179.9121 178.5298 -0.6519 0.4692 178.1712 -178.0404 -0.3384 86.6297 176.7655 -1.0041 -91.0509 -0.9152 -178.6847 -89.1761 -72.4119 -151.3065 88.4885 105.2526 26.3581 -177.1055 2.2566 0.6678 -179.9701 -69.8787 109.3095 0.2068 179.3951 -179.1577 0.0306 -6.5194 -32.225 64.9722 -41.2332 80.3245 -160.8004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00064 0.00102 0.00115 0.00153 0.00198 0.00343 0.00409 0.00583 0.00639 0.00817 0.00959 0.01117 0.01161 0.01182 0.01331 0.01549 0.01579 0.01618 0.01674 0.01785 0.01848 0.01958 0.02069 0.02209 0.02274 0.02301 0.02394 0.02465 0.02538 0.02574 0.02698 0.02818 0.03019 0.03078 0.03242 0.03592 0.04321 0.04960 0.05773 0.05974 0.06019 0.07886 0.07978 0.08552 0.09416 0.10225 0.10542 0.10957 0.10996 0.11138 0.11551 0.11820 0.11926 0.12136 0.12257 0.12439 0.12501 0.13111 0.13311 0.13726 0.15900 0.16425 0.17075 0.17655 0.18303 0.18950 0.19230 0.19301 0.19401 0.20910 0.21277 0.21760 0.22871 0.23996 0.25253 0.27560 0.28839 0.30062 0.31973 0.32710 0.33815 0.34148 0.34292 0.34730 0.34803 0.35285 0.35339 0.35897 0.36087 0.36131 0.36355 0.36371 0.36481 0.36502 0.36657 0.36766 0.38212 0.38291 0.38518 0.39172 0.40570 0.42397 0.43327 0.43756 0.44855 0.47117 0.47982 0.48105 0.48301 0.48994 0.51888 0.52517 0.56433 Angle between quadratic step and forces= 72.92 degrees. 1 2 3 0.00283582 0.00001298 0.00000000 0.00001066 0.00000289 0.00000289 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 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3.07893 -3.12292 -0.06111 -0.01702 2.98588 3.14155 -0.13874 -1.10279 0.99361 3.08158 2.12917 -2.05762 0.03036 -1.70971 0.38281 2.46371 1.59251 -2.59816 -0.51725 0.00680 3.12194 -3.12195 -0.00680 -0.01268 -3.14016 3.11606 -0.01142 0.00803 3.10915 -3.10740 -0.00628 1.51432 3.08529 -0.01730 -1.58642 -0.01544 -3.11803 -1.55769 -1.26499 -2.65133 1.54276 1.83546 0.44912 -3.09115 0.03967 0.01151 -3.14085 -1.21711 1.91049 0.00361 3.13120 -3.12725 0.00034 -0.10909 -0.55822 1.14992 -0.72508 1.39666 -2.81197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.012600 0.002834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.005218e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 423 A 401 A 401 700 423 83 82 1876.5850166816 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 -0.0392993319 0.000000 1.395792 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8.434116 8.342002 6.669214 6.567023 5.223050 4.886652 0.000000 4.046300 4.098671 3.839515 3.527569 3.501573 3.746336 4.701204 4.363697 3.838806 4.230526 3.995456 4.999979 6.721535 6.856201 7.482093 7.734297 5.638452 5.892117 4.055023 4.359168 1.391926 0.000000 4.714110 4.737115 4.118388 3.390968 3.378932 4.087121 5.533672 4.590250 3.343565 4.559880 3.418011 4.077879 5.525916 5.756652 6.219793 6.640775 4.526076 4.966432 3.570370 3.047527 2.417778 1.394311 0.000000 5.361141 5.046978 4.105365 3.427072 3.890739 4.852711 6.294930 4.269086 2.990648 5.513372 3.992395 4.244665 5.383889 5.445791 6.052230 6.175032 4.681309 4.794636 4.461980 2.109374 2.778523 2.404008 1.392607 0.000000 5.454601 4.817884 3.849335 3.627712 4.462944 5.291477 6.363858 3.693889 3.231422 6.113749 4.961448 5.278518 6.485104 6.330793 7.196078 6.922302 5.887122 5.609547 5.557286 3.046952 2.419363 2.792034 2.426272 1.394985 0.000000 4.889478 4.197407 3.557961 3.760004 4.555304 5.030536 5.654368 3.422009 3.747268 5.867305 5.371346 6.016659 7.527184 7.345004 8.307886 7.979151 6.775120 6.444003 5.873058 4.358163 1.394091 2.410677 2.790908 2.404449 1.393791 0.000000 4.085489 3.749946 3.869353 4.314545 4.654692 4.505208 4.487886 4.113384 4.805149 5.145106 5.654524 6.739013 8.590396 8.505231 9.423038 9.271920 7.579337 7.421288 5.855155 5.977409 1.091481 2.156438 3.406119 3.869837 3.407871 2.159156 0.000000 3.900383 4.286486 4.335323 4.029371 3.650763 3.554826 4.356625 5.024367 4.526706 3.786180 4.078588 5.282721 7.099907 7.327337 7.850931 8.271253 5.891706 6.322301 3.856561 5.194907 2.159424 1.091459 2.150071 3.390656 3.883279 3.402889 2.489626 0.000000 5.055655 5.322585 4.762285 3.811147 3.437539 4.166404 5.836481 5.364262 3.761082 4.412822 3.007982 3.614312 4.944665 5.392628 5.566450 6.364552 3.831426 4.703777 2.888764 3.124014 3.403705 2.156274 1.090362 2.164305 3.416596 3.881017 4.302859 2.471543 0.000000 6.257743 5.467619 4.362209 4.198607 5.205679 6.135223 7.201540 3.964513 3.599544 7.012538 5.674016 5.759979 6.711163 6.446580 7.372560 6.888087 6.323509 5.863379 6.382261 3.118890 3.408751 3.883363 3.415890 2.165160 1.091350 2.160160 4.309162 4.974551 4.319752 0.000000 5.366098 4.466967 3.897254 4.402285 5.349687 5.735687 6.061097 3.500781 4.400578 6.632580 6.307416 6.932379 8.430042 8.140423 9.223586 8.688189 7.749086 7.232248 6.872207 5.196646 2.160564 3.402398 3.883074 3.393399 2.151614 1.092180 2.491181 4.308332 4.973141 2.479524 0.000000 6.832131 7.349569 6.688104 5.333063 4.568555 5.509868 7.615715 7.378553 5.057486 5.389118 3.059001 2.494649 2.500381 3.594250 2.796944 4.627339 1.441744 3.579915 2.755130 4.165256 6.738375 5.527364 4.435242 4.872531 6.217236 7.030373 7.620059 5.609850 3.495655 6.785733 8.079908 0.000000 6.673357 7.382670 6.907325 5.591603 4.589463 5.299445 7.341080 7.714697 5.514990 4.969280 3.057824 2.848657 3.229457 4.219230 3.558342 5.259226 2.101371 4.035535 2.419822 5.131132 7.051916 5.777205 4.882168 5.545648 6.870579 7.524299 7.830314 5.660133 3.894910 7.538514 8.582632 1.099209 0.000000 6.507718 6.972125 6.318917 5.032105 4.348393 5.263449 7.293442 6.982512 4.774724 5.214267 3.016544 2.799103 3.202912 4.166830 3.547491 5.205360 2.095139 3.978283 2.655136 3.564749 5.876399 4.636841 3.514507 4.040250 5.422393 6.200328 6.772874 4.748488 2.523923 6.060330 7.271871 1.100466 1.784386 0.000000 7.923310 8.405524 7.683557 6.319316 5.634822 6.605520 8.712162 8.313978 5.938442 6.475628 4.131103 3.372065 2.590110 3.892164 2.429502 4.807111 2.075666 4.231490 3.839446 4.507117 7.612068 6.408955 5.237588 5.548967 6.905917 7.823740 8.530899 6.525193 4.294126 7.383185 8.868008 1.097034 1.790947 1.789476 0.000000 5.289200 5.167021 4.211264 3.189957 3.365615 4.515497 6.262732 4.579654 2.780933 5.083791 3.232117 2.516755 3.588655 2.487727 4.617903 2.771634 3.584788 1.445233 4.367915 5.028900 6.709153 6.270861 5.577283 5.337336 5.853985 6.521685 7.449690 6.726554 5.534363 6.038024 7.153905 4.935454 5.265217 5.261059 5.653694 0.000000 5.243878 4.837824 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0.000000 2.164763 1.092703 2.164378 3.408072 3.936364 3.409690 2.494310 2.495519 4.297481 4.304914 5.499056 6.559814 8.685069 8.102183 9.733763 8.652189 7.850667 6.771662 6.121228 7.447411 4.206039 4.779030 5.565309 5.808618 5.364210 4.550930 3.928859 4.960732 6.242763 5.938551 4.573886 8.429225 8.464847 8.020104 9.481587 6.075301 5.657288 5.399264 6.918030 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:32,36,2,1,3,6,4,13,14,5,12,11,17,18;21,22,26,23,25,24,20/E:(1,2)(4,5)(6,7)(8,9)(13,14);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3HHHHBC3C3C3HHNNHIC3C3C3C3C3C3HHHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;;;s21;s22;s20s23;s24;s21s25;s21;s22;s23;s25;s26;s17;s32;s32;s32;s18;s36;s36;s36;s2;/rC:3.9323,-2.1435,.4336;4.0913,-1.4536,-.7694;2.967,-.9239,-1.4037;1.7034,-1.0959,-.8464;1.5044,-1.8025,.3587;2.6638,-2.306,.9855;4.8061,-2.5541,.9465;3.0789,-.3548,-2.3302;.8465,-.6245,-1.3354;2.5602,-2.8377,1.9359;.1128,-1.9258,1.0657;-1.25,-1.9279,.3856;-3.4891,-1.7002,.1252;-2.9792,-2.0862,-1.0695;-4.5118,-1.4768,.4144;-3.4746,-2.2801,-2.0161;-2.4405,-1.6169,1.0121;-1.6171,-2.2383,-.9097;.0929,-1.9587,2.2811;-1.5839,1.8714,-.305;3.1995,1.928,.6926;2.3042,1.3718,1.6017;.9349,1.3806,1.3388;.4743,1.9436,.1513;1.3589,2.5145,-.7639;2.7243,2.5047,-.4843;4.2716,1.9016,.8956;2.6685,.902,2.5171;.2431,.9163,2.0422;.991,2.9544,-1.6924;3.4216,2.9416,-1.2025;-2.5441,-1.1666,2.3778;-2.1934,-1.9421,3.0735;-1.9349,-.2627,2.5287;-3.5932,-.9318,2.5965;-.758,-2.8205,-1.9156;-.3472,-2.0603,-2.5959;.0798,-3.3305,-1.4249;-1.3322,-3.5527,-2.4998;5.0855,-1.3189,-1.2024; 0.2853687 0.2206829 0.1527902 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 -1090.53642932329 -1090.53642932 1 0.7624 8.972504356895e+02 -6.219144311028e+03 2.354811728665e+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. 0.7624 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. 12040 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= 3.71D+02 7.90D+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= 3.50D+01 1.39D+00. 120 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 1.12D+00 1.73D-01. 120 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 2.70D-02 2.84D-02. 120 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 3.76D-04 1.77D-03. 120 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 3.91D-06 2.03D-04. 120 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 3.61D-08 1.44D-05. 73 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 3.01D-10 1.14D-06. 15 vectors produced by pass 8 Test12= 5.26D-14 1.00D-09 XBig12= 2.69D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 5.26D-14 1.00D-09 XBig12= 2.65D-14 1.35D-08. 2 vectors produced by pass 10 Test12= 5.26D-14 1.00D-09 XBig12= 3.82D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 933 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.008 5.623 166.290 2.841 -18.302 204.022 346.401 -0.077 189.199 4.504 -32.303 267.309 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 C H H H C H 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 13 1 1 1 13 1 1 1 1 -0.01186 0.01613 -0.01216 0.02357 -0.03652 0.02293 0.00060 0.00063 -0.00116 -0.00125 0.04692 -0.02673 -0.00520 -0.00228 -0.00030 -0.00047 0.05548 0.05502 -0.00670 0.00000 -0.00043 0.00091 0.00585 0.00055 -0.00061 0.00076 0.00004 -0.00002 0.00032 0.00004 -0.00007 -0.00560 0.00294 0.00192 0.00014 -0.00493 0.00262 0.00090 0.00114 -0.00129 -13.33722 18.13529 -13.66953 26.50198 -41.05212 25.77361 2.69155 2.81457 -5.18373 -5.60131 67.29976 -30.04582 -5.84894 -2.55853 -1.35998 -2.09254 17.92646 17.77587 -29.93546 0.00105 -0.47977 1.02756 6.57689 0.62224 -0.68088 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Gaussian 16 7-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:32,36,2,1,3,6,4,13,14,5,12,11,17,18;21,22,26,23,25,24,20/E:(1,2)(4,5)(6,7)(8,9)(13,14);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3HHHHBC3C3C3HHNNHIC3C3C3C3C3C3HHHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;;;s21;s22;s20s23;s24;s21s25;s21;s22;s23;s25;s26;s17;s32;s32;s32;s18;s36;s36;s36;s2;/rC:-3.2401,1.5562,.8475;-3.3624,.7273,-.2689;-2.2161,.3701,-.9799;-.9704,.8483,-.5845;-.8126,1.7017,.5281;-1.9881,2.0255,1.2378;-4.1289,1.8347,1.42;-2.2921,-.3029,-1.8379;-.0831,.5096,-1.1264;-1.9103,2.663,2.1233;.5819,2.1736,1.0612;1.8446,2.3776,.2341;4.0473,2.5764,-.2571;3.3587,2.7264,-1.4144;5.1166,2.5933,-.0675;3.712,2.916,-2.4236;3.1269,2.3777,.7461;2.016,2.6188,-1.1154;.7077,2.3358,2.2598;2.9019,-1.3291,-.1741;-1.6489,-2.2371,1.3572;-.8094,-1.4218,2.1107;.5007,-1.1838,1.6969;.9564,-1.7636,.5156;.1298,-2.5917,-.244;-1.1752,-2.8262,.1858;-2.679,-2.4047,1.6767;-1.1772,-.9418,3.0194;1.1422,-.52,2.2772;.4936,-3.0432,-1.1686;-1.8292,-3.4659,-.4108;3.4495,2.1015,2.1239;3.0104,2.8592,2.7883;3.0602,1.1147,2.4164;4.5402,2.1052,2.2417;.964,2.9097,-2.0627;.6601,2.0163,-2.6274;.0873,3.29,-1.5246;1.3148,3.6772,-2.7662;-4.3421,.3523,-.5746; chk=48_PhI_a.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 12 1 1 1 12 1 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 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 0 1 1 1 0 1 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 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1064 A 936 A 936 1452 1064 83 82 1876.5850166816 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 -0.0392993319 0.000000 1.395792 0.000000 2.407217 1.395398 0.000000 2.775527 2.415808 1.391715 0.000000 2.452821 2.843661 2.453002 1.411081 0.000000 1.392902 2.417444 2.776760 2.396321 1.410813 0.000000 1.093273 2.160117 3.400478 3.868768 3.436757 2.156991 0.000000 3.400879 2.160689 1.093076 2.154789 3.435889 3.869549 4.307753 0.000000 3.867581 3.396529 2.142556 1.093409 2.165769 3.393550 4.960668 2.458847 0.000000 2.149724 3.402670 3.870504 3.392481 2.161890 1.093908 2.470427 4.963188 4.305368 0.000000 3.877513 4.406665 3.904828 2.621911 1.565716 2.580355 4.736622 4.774686 2.827842 2.752959 0.000000 5.187012 5.485342 4.689651 3.306456 2.757440 3.977520 6.114186 5.346966 3.009369 4.213007 1.523121 0.000000 7.440957 7.636970 6.679872 5.317015 4.999989 6.242147 8.379328 7.139851 4.699780 6.416132 3.729471 2.265593 0.000000 7.073261 7.105120 6.067955 4.791374 4.714148 6.009526 8.055674 6.425591 4.104128 6.346843 3.760999 2.265441 1.355048 0.000000 8.470353 8.684195 7.716416 6.353184 6.025268 7.245834 9.395011 8.149265 5.700864 7.360750 4.691770 3.292921 1.086043 2.218551 0.000000 7.802652 7.712362 6.611229 5.438943 5.537023 6.833009 8.798977 6.837668 4.677251 7.235237 4.742621 3.292543 2.218497 1.085895 2.761963 0.000000 6.420592 6.772364 5.962986 4.571342 4.002951 5.150609 7.307203 6.574808 4.159368 5.229813 2.572476 1.380743 1.375903 2.200785 2.160371 3.267947 0.000000 5.710437 5.763825 4.794347 3.512103 3.397479 4.682136 6.693484 5.255291 2.975788 5.089893 2.644323 1.381623 2.205641 1.379847 3.272969 2.162436 2.181187 0.000000 4.264738 5.054440 4.786262 3.621979 2.389987 2.899697 4.934507 5.722971 3.927668 2.641894 1.216017 2.323222 4.188701 4.547556 4.991988 5.594313 2.853964 3.630912 0.000000 6.862431 6.593901 5.452614 4.461418 4.845215 6.095789 7.872930 5.549715 3.632925 6.661202 4.379112 3.876033 4.070801 4.265492 4.505665 4.872131 3.825912 4.154153 4.916227 0.000000 4.144993 3.790536 3.547063 3.708222 4.111158 4.277765 4.768063 3.789928 4.020498 4.966527 4.951630 5.895851 7.630395 7.575995 8.434116 8.342002 6.669214 6.567023 5.223050 4.886652 0.000000 4.046300 4.098671 3.839515 3.527569 3.501573 3.746336 4.701204 4.363697 3.838806 4.230526 3.995456 4.999979 6.721535 6.856201 7.482093 7.734297 5.638452 5.892117 4.055023 4.359168 1.391926 0.000000 4.714110 4.737115 4.118388 3.390968 3.378932 4.087121 5.533672 4.590250 3.343565 4.559880 3.418011 4.077879 5.525916 5.756652 6.219793 6.640775 4.526076 4.966432 3.570370 3.047527 2.417778 1.394311 0.000000 5.361141 5.046978 4.105365 3.427072 3.890739 4.852711 6.294930 4.269086 2.990648 5.513372 3.992395 4.244665 5.383889 5.445791 6.052230 6.175032 4.681309 4.794636 4.461980 2.109374 2.778523 2.404008 1.392607 0.000000 5.454601 4.817884 3.849335 3.627712 4.462944 5.291477 6.363858 3.693889 3.231422 6.113749 4.961448 5.278518 6.485104 6.330793 7.196078 6.922302 5.887122 5.609547 5.557286 3.046952 2.419363 2.792034 2.426272 1.394985 0.000000 4.889478 4.197407 3.557961 3.760004 4.555304 5.030536 5.654368 3.422009 3.747268 5.867305 5.371346 6.016659 7.527184 7.345004 8.307886 7.979151 6.775120 6.444003 5.873058 4.358163 1.394091 2.410677 2.790908 2.404449 1.393791 0.000000 4.085489 3.749946 3.869353 4.314545 4.654692 4.505208 4.487886 4.113384 4.805149 5.145106 5.654524 6.739013 8.590396 8.505231 9.423038 9.271920 7.579337 7.421288 5.855155 5.977409 1.091481 2.156438 3.406119 3.869837 3.407871 2.159156 0.000000 3.900383 4.286486 4.335323 4.029371 3.650763 3.554826 4.356625 5.024367 4.526706 3.786180 4.078588 5.282721 7.099907 7.327337 7.850931 8.271253 5.891706 6.322301 3.856561 5.194907 2.159424 1.091459 2.150071 3.390656 3.883279 3.402889 2.489626 0.000000 5.055655 5.322585 4.762285 3.811147 3.437539 4.166404 5.836481 5.364262 3.761082 4.412822 3.007982 3.614312 4.944665 5.392628 5.566450 6.364552 3.831426 4.703777 2.888764 3.124014 3.403705 2.156274 1.090362 2.164305 3.416596 3.881017 4.302859 2.471543 0.000000 6.257743 5.467619 4.362209 4.198607 5.205679 6.135223 7.201540 3.964513 3.599544 7.012538 5.674016 5.759979 6.711163 6.446580 7.372560 6.888087 6.323509 5.863379 6.382261 3.118890 3.408751 3.883363 3.415890 2.165160 1.091350 2.160160 4.309162 4.974551 4.319752 0.000000 5.366098 4.466967 3.897254 4.402285 5.349687 5.735687 6.061097 3.500781 4.400578 6.632580 6.307416 6.932379 8.430042 8.140423 9.223586 8.688189 7.749086 7.232248 6.872207 5.196646 2.160564 3.402398 3.883074 3.393399 2.151614 1.092180 2.491181 4.308332 4.973141 2.479524 0.000000 6.832131 7.349569 6.688104 5.333063 4.568555 5.509868 7.615715 7.378553 5.057486 5.389118 3.059001 2.494649 2.500381 3.594250 2.796944 4.627339 1.441744 3.579915 2.755130 4.165256 6.738375 5.527364 4.435242 4.872531 6.217236 7.030373 7.620059 5.609850 3.495655 6.785733 8.079908 0.000000 6.673357 7.382670 6.907325 5.591603 4.589463 5.299445 7.341080 7.714697 5.514990 4.969280 3.057824 2.848657 3.229457 4.219230 3.558342 5.259226 2.101371 4.035535 2.419822 5.131132 7.051916 5.777205 4.882168 5.545648 6.870579 7.524299 7.830314 5.660133 3.894910 7.538514 8.582632 1.099209 0.000000 6.507718 6.972125 6.318917 5.032105 4.348393 5.263449 7.293442 6.982512 4.774724 5.214267 3.016544 2.799103 3.202912 4.166830 3.547491 5.205360 2.095139 3.978283 2.655136 3.564749 5.876399 4.636841 3.514507 4.040250 5.422393 6.200328 6.772874 4.748488 2.523923 6.060330 7.271871 1.100466 1.784386 0.000000 7.923310 8.405524 7.683557 6.319316 5.634822 6.605520 8.712162 8.313978 5.938442 6.475628 4.131103 3.372065 2.590110 3.892164 2.429502 4.807111 2.075666 4.231490 3.839446 4.507117 7.612068 6.408955 5.237588 5.548967 6.905917 7.823740 8.530899 6.525193 4.294126 7.383185 8.868008 1.097034 1.790947 1.789476 0.000000 5.289200 5.167021 4.211264 3.189957 3.365615 4.515497 6.262732 4.579654 2.780933 5.083791 3.232117 2.516755 3.588655 2.487727 4.617903 2.771634 3.584788 1.445233 4.367915 5.028900 6.709153 6.270861 5.577283 5.337336 5.853985 6.521685 7.449690 6.726554 5.534363 6.038024 7.153905 4.935454 5.265217 5.261059 5.653694 0.000000 5.243878 4.837824 3.700881 2.862804 3.496371 4.685360 6.272848 3.836309 2.252854 5.440068 3.692757 3.117959 4.171956 3.042724 5.171650 3.188270 4.194770 2.118376 4.897807 4.715462 6.268942 6.035626 5.381925 4.924729 5.214885 5.893360 7.015709 6.634142 5.542519 5.268183 6.415871 5.510227 5.963535 5.658002 6.226604 1.099751 0.000000 4.438958 4.477100 3.758717 2.822069 2.746942 3.679226 5.344538 4.320709 2.813964 4.205994 2.859609 2.648352 4.218759 3.321508 5.282269 3.753254 3.902263 2.082770 3.951787 5.575151 6.470576 6.018322 5.528477 5.518751 6.019686 6.475140 7.094424 6.336801 5.484759 6.356228 7.110232 5.101824 5.227915 5.394609 5.951220 1.096753 1.779582 0.000000 6.189122 6.067543 5.157054 4.240799 4.390976 5.446971 7.110059 5.450958 3.831076 5.944535 4.176982 3.312374 3.869649 2.628480 4.786575 2.538351 4.160388 2.082534 5.237210 5.856720 7.795245 7.368602 6.649202 6.364039 6.860431 7.563674 8.525297 7.811469 6.563711 6.956360 8.152087 5.563539 5.864869 6.039260 6.160617 1.098691 1.790746 1.788444 0.000000 2.164763 1.092703 2.164378 3.408072 3.936364 3.409690 2.494310 2.495519 4.297481 4.304914 5.499056 6.559814 8.685069 8.102183 9.733763 8.652189 7.850667 6.771662 6.121228 7.447411 4.206039 4.779030 5.565309 5.808618 5.364210 4.550930 3.928859 4.960732 6.242763 5.938551 4.573886 8.429225 8.464847 8.020104 9.481587 6.075301 5.657288 5.399264 6.918030 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:32,36,2,1,3,6,4,13,14,5,12,11,17,18;21,22,26,23,25,24,20/E:(1,2)(4,5)(6,7)(8,9)(13,14);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3HHHHBC3C3C3HHNNHIC3C3C3C3C3C3HHHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;;;s21;s22;s20s23;s24;s21s25;s21;s22;s23;s25;s26;s17;s32;s32;s32;s18;s36;s36;s36;s2;/rC:3.9323,-2.1435,.4336;4.0913,-1.4536,-.7694;2.967,-.9239,-1.4037;1.7034,-1.0959,-.8464;1.5044,-1.8025,.3587;2.6638,-2.306,.9855;4.8061,-2.5541,.9465;3.0789,-.3548,-2.3302;.8465,-.6245,-1.3354;2.5602,-2.8377,1.9359;.1128,-1.9258,1.0657;-1.25,-1.9279,.3856;-3.4891,-1.7002,.1252;-2.9792,-2.0862,-1.0695;-4.5118,-1.4768,.4144;-3.4746,-2.2801,-2.0161;-2.4405,-1.6169,1.0121;-1.6171,-2.2383,-.9097;.0929,-1.9587,2.2811;-1.5839,1.8714,-.305;3.1995,1.928,.6926;2.3042,1.3718,1.6017;.9349,1.3806,1.3388;.4743,1.9436,.1513;1.3589,2.5145,-.7639;2.7243,2.5047,-.4843;4.2716,1.9016,.8956;2.6685,.902,2.5171;.2431,.9163,2.0422;.991,2.9544,-1.6924;3.4216,2.9416,-1.2025;-2.5441,-1.1666,2.3778;-2.1934,-1.9421,3.0735;-1.9349,-.2627,2.5287;-3.5932,-.9318,2.5965;-.758,-2.8205,-1.9156;-.3472,-2.0603,-2.5959;.0798,-3.3305,-1.4249;-1.3322,-3.5527,-2.4998;5.0855,-1.3189,-1.2024; 0.2853687 0.2206829 0.1527902 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= 1055 1053 1054 1054 1055 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1090.98227228169 -1091.18124987651 -0.198977594822 -1091.38693887334 -0.205688996826 -1091.38725734506 -0.000318471720 -1091.38733565993 -0.000078314869 -1091.38735130801 -0.000015648085 -1091.38735236545 -0.000001057441 -1091.38735251917 -0.000000153721 -1091.38735254510 -0.000000025927 -1091.38735255288 -0.000000007777 -1091.38735255625 -0.000000003369 -1091.38735255745 -0.000000001204 -1091.38735255788 -0.000000000427 -1091.38735255796 -0.000000000082 -1091.38735255804 -0.000000000082 -1091.38735255801 0.000000000034 -1091.38735256 16 0.7627 9.025857885613e+02 -6.226091291237e+03 2.355572432768e+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. 0.7627 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 C H H H C H 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 13 1 1 1 13 1 1 1 1 -0.00580 0.00591 -0.00601 0.01206 -0.02261 0.01183 0.00058 0.00061 -0.00116 -0.00120 0.00941 -0.02767 -0.00526 -0.00402 -0.00032 -0.00050 0.02666 0.02570 -0.00726 0.00000 -0.00016 0.00034 0.00479 0.00008 -0.00028 0.00023 0.00003 -0.00003 0.00031 0.00004 -0.00007 -0.00361 0.00292 0.00193 0.00014 -0.00303 0.00259 0.00089 0.00118 -0.00128 -6.52087 6.64011 -6.75730 13.55793 -25.42104 13.29768 2.58969 2.72768 -5.19702 -5.38014 13.49361 -31.10686 -5.90979 -4.51535 -1.44794 -2.25175 8.61516 8.30423 -32.47275 0.00329 -0.17936 0.38496 5.38466 0.08514 -0.31264 0.25738 0.14043 -0.11457 1.40175 0.18260 -0.31955 -4.06140 13.03797 8.60522 0.62416 -3.40929 11.58393 3.98674 5.26054 -5.71191 -2.32681 2.36936 -2.41117 4.83781 -9.07086 4.74494 0.92406 0.97330 -1.85443 -1.91977 4.81485 -11.09970 -2.10876 -1.61119 -0.51666 -0.80348 3.07410 2.96316 -11.58708 0.00117 -0.06400 0.13736 1.92138 0.03038 -0.11156 0.09184 0.05011 -0.04088 0.50018 0.06516 -0.11402 -1.44921 4.65227 3.07056 0.22271 -1.21652 4.13343 1.42257 1.87709 -2.03815 -2.17513 2.21490 -2.25399 4.52244 -8.47955 4.43563 0.86383 0.90986 -1.73354 -1.79462 4.50098 -10.37613 -1.97129 -1.50616 -0.48298 -0.75110 2.87371 2.76999 -10.83174 0.00110 -0.05983 0.12841 1.79613 0.02840 -0.10429 0.08585 0.04684 -0.03822 0.46757 0.06091 -0.10659 -1.35474 4.34900 2.87039 0.20820 -1.13722 3.86398 1.32983 1.75473 -1.90529 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 0.022791 -0.043536 0.025371 -0.042715 0.032047 -0.032709 0.001489 0.003194 0.001660 -0.000996 -0.133042 -0.048357 -0.002330 -0.013872 0.004581 -0.000900 -0.162933 -0.196299 -0.023560 -0.001253 0.001216 -0.001920 0.000789 -0.002926 0.000612 -0.002558 0.000277 0.000243 -0.003154 -0.000416 -0.000113 0.000908 -0.001020 0.000077 0.000785 -0.001232 -0.000692 -0.001909 -0.003018 0.004803 -0.028028 0.054872 -0.027398 0.038858 -0.040043 0.046743 -0.001440 -0.001813 -0.003352 -0.002687 0.267663 0.098244 0.013227 0.028427 -0.001941 -0.001525 0.313668 0.312316 0.002458 0.003003 -0.000659 0.004001 -0.000662 0.004656 -0.000074 0.004276 0.000325 0.000344 0.006015 0.000863 0.000491 -0.005289 -0.003957 -0.001826 -0.002056 -0.005749 -0.004045 -0.002237 -0.000457 -0.001793 0.005237 -0.011336 0.002027 0.003857 0.007996 -0.014034 -0.000049 -0.001382 0.001691 0.003683 -0.134621 -0.049887 -0.010897 -0.014555 -0.002640 0.002425 -0.150734 -0.116017 0.021102 -0.001750 -0.000557 -0.002081 -0.000127 -0.001731 -0.000538 -0.001717 -0.000602 -0.000586 -0.002860 -0.000447 -0.000378 0.004381 0.004977 0.001749 0.001270 0.006981 0.004737 0.004146 0.003475 -0.003010 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 -0.006280 0.014033 -0.005177 0.005256 -0.007268 0.027679 0.000708 -0.000109 0.000243 -0.000491 -0.016900 0.024164 0.005767 0.000771 -0.001488 0.000917 0.127747 0.073806 -0.000685 -0.000436 0.001443 0.000433 0.004713 0.001500 0.001212 0.000504 0.000869 0.001342 0.003643 0.000452 0.000706 -0.000202 0.000086 -0.002716 -0.001773 -0.000559 -0.000132 -0.002387 -0.000559 0.002227 -0.006498 0.005978 -0.005129 -0.000182 -0.002045 0.016138 -0.001786 -0.000958 0.002158 0.001838 0.003710 0.000336 0.002282 0.003184 -0.000962 0.004456 -0.042009 -0.027346 0.004794 0.000161 -0.000024 -0.000205 -0.004326 0.000451 -0.000115 -0.000606 -0.000001 0.001186 -0.000120 -0.000257 -0.000540 -0.004060 -0.003599 -0.003084 -0.004221 -0.002387 -0.002026 -0.002604 -0.000140 -0.004518 -0.027929 0.063258 -0.029438 0.066212 -0.040175 0.055945 -0.000948 -0.000276 -0.002047 -0.002357 0.018740 -0.024157 0.001252 -0.012925 0.000750 0.001689 -0.162679 -0.213208 -0.002433 -0.001402 -0.001255 0.003955 -0.002557 0.001323 -0.002315 0.002540 0.000169 0.000967 0.003173 -0.000809 -0.000389 0.002272 -0.000250 0.005545 0.002079 0.002599 0.000376 0.004373 0.003990 0.002496 0.127 0.8599 0.4944 0.5038 -0.4853 0.7146 0.8544 0.1583 -0.4948 -0.045 0.0196 0.0254 -6.04 2.633 3.407 -2.155 0.94 1.216 -2.015 0.878 1.137 1 C 13 0.3719 -0.5137 0.7732 0.9219 0.107 -0.3723 0.1085 0.8513 0.5134 -0.0505 -0.0443 0.0948 -6.775 -5.948 12.723 -2.418 -2.122 4.54 -2.26 -1.984 4.244 2 C 13 0.0986 0.8452 0.5253 0.2504 -0.532 0.8089 0.9631 0.0517 -0.2641 -0.0463 0.0198 0.0265 -6.213 2.657 3.556 -2.217 0.948 1.269 -2.072 0.886 1.186 3 C 13 0.4797 -0.5463 0.6866 0.8769 0.2713 -0.3968 0.0306 0.7924 0.6092 -0.049 -0.041 0.09 -6.57 -5.503 12.073 -2.344 -1.963 4.308 -2.192 -1.835 4.027 4 C 13 0.0766 0.868 0.4907 -0.5219 -0.3844 0.7615 0.8496 -0.3144 0.4235 -0.0634 0.0297 0.0337 -8.507 3.982 4.525 -3.036 1.421 1.614 -2.838 1.328 1.509 5 C 13 0.0426 -0.5199 0.8531 0.9658 -0.197 -0.1683 0.2556 0.8312 0.4938 -0.0473 -0.0412 0.0885 -6.35 -5.524 11.874 -2.266 -1.971 4.237 -2.118 -1.843 3.961 6 C 13 0.0929 0.8518 0.5156 0.5982 -0.4617 0.655 0.7959 0.2476 -0.5524 -0.0019 -0.001 0.0029 -1.034 -0.54 1.574 -0.369 -0.193 0.562 -0.345 -0.18 0.525 7 H 1 0.1177 0.8301 0.5451 0.1574 -0.5576 0.8151 0.9805 -0.0101 -0.1963 -0.002 -0.0014 0.0034 -1.072 -0.735 1.807 -0.383 -0.262 0.645 -0.358 -0.245 0.603 8 H 1 -0.1753 0.9094 0.3772 0.7438 0.3733 -0.5544 0.645 -0.1834 0.7418 -0.0042 2.0E-4 0.0041 -2.266 0.093 2.174 -0.809 0.033 0.776 -0.756 0.031 0.725 9 H 1 -0.0541 0.9442 0.325 0.9526 0.1464 -0.2668 0.2995 -0.2951 0.9073 -0.0035 -0.0016 0.0051 -1.851 -0.846 2.698 -0.661 -0.302 0.963 -0.618 -0.282 0.9 10 H 1 -0.6351 -0.0618 0.77 0.7713 0.0028 0.6364 -0.0415 0.9981 0.0459 -0.1392 -0.13 0.2692 -23.831 -22.265 46.096 -8.503 -7.945 16.448 -7.949 -7.427 15.376 11 B 11 -0.6242 0.214 0.7514 0.7662 -0.0204 0.6423 0.1528 0.9766 -0.1512 -0.057 -0.0487 0.1058 -7.655 -6.538 14.193 -2.732 -2.333 5.064 -2.553 -2.181 4.734 12 C 13 -0.2475 0.0087 0.9689 0.9149 -0.3272 0.2366 0.3191 0.9449 0.073 -0.0115 -0.0038 0.0153 -1.539 -0.51 2.049 -0.549 -0.182 0.731 -0.513 -0.17 0.684 13 C 13 -0.4764 0.2342 0.8475 0.8793 0.1295 0.4584 -0.0024 0.9635 -0.2676 -0.0199 -0.0121 0.032 -2.673 -1.624 4.296 -0.954 -0.579 1.533 -0.891 -0.542 1.433 14 C 13 0.002 -0.5354 0.8446 0.262 0.8154 0.5163 0.9651 -0.2202 -0.1419 -0.0031 -0.0019 0.0051 -1.663 -1.037 2.701 -0.594 -0.37 0.964 -0.555 -0.346 0.901 15 H 1 0.806 0.099 -0.5836 -0.2227 0.9642 -0.144 0.5485 0.2461 0.7991 -0.004 -0.002 0.006 -2.142 -1.061 3.203 -0.764 -0.379 1.143 -0.714 -0.354 1.068 16 H 1 0.2098 0.2463 0.9462 0.9495 -0.2824 -0.1371 0.2334 0.9271 -0.2931 -0.2024 -0.1949 0.3973 -7.806 -7.515 15.321 -2.785 -2.682 5.467 -2.604 -2.507 5.111 17 N 14 0.8274 -0.3093 -0.4689 0.5468 0.2524 0.7983 0.1285 0.9169 -0.3779 -0.2084 -0.2022 0.4105 -8.037 -7.797 15.834 -2.868 -2.782 5.65 -2.681 -2.601 5.282 18 N 14 0.9944 0.0161 -0.1047 -0.0026 0.9918 0.1279 0.1059 -0.127 0.9862 -0.0241 0.0021 0.0219 -12.846 1.145 11.701 -4.584 0.409 4.175 -4.285 0.382 3.903 19 H 1 -0.0481 0.2592 0.9646 0.994 0.1076 0.0206 -0.0985 0.9598 -0.2628 -0.0021 -0.0013 0.0034 -0.229 -0.139 0.369 -0.082 -0.05 0.132 -0.077 -0.046 0.123 20 I 127 -0.3153 0.7575 0.5716 0.4911 -0.3852 0.7813 0.812 0.5271 -0.2506 -0.0022 0.0 0.0022 -0.296 0.006 0.29 -0.106 0.002 0.103 -0.099 0.002 0.097 21 C 13 0.1708 -0.4399 0.8816 0.9846 0.0418 -0.1699 0.0378 0.8971 0.4403 -0.0041 -0.0019 0.006 -0.549 -0.25 0.8 -0.196 -0.089 0.285 -0.183 -0.084 0.267 22 C 13 0.7314 -0.5932 0.3364 0.136 0.6103 0.7804 0.6682 0.525 -0.5271 -0.005 -0.0029 0.0079 -0.674 -0.387 1.061 -0.241 -0.138 0.378 -0.225 -0.129 0.354 23 C 13 0.9755 -0.1601 -0.1508 0.1139 -0.219 0.9691 0.1881 0.9625 0.1954 -0.0032 -0.002 0.0052 -0.435 -0.265 0.7 -0.155 -0.095 0.25 -0.145 -0.088 0.234 24 C 13 -0.2208 0.6868 0.6925 0.8545 -0.206 0.4768 0.4701 0.697 -0.5414 -0.0028 3.0E-4 0.0025 -0.375 0.034 0.341 -0.134 0.012 0.122 -0.125 0.011 0.114 25 C 13 0.6869 -0.2701 0.6747 0.7259 0.2112 -0.6546 0.0343 0.9394 0.3411 -0.0034 -0.0019 0.0052 -0.45 -0.25 0.7 -0.16 -0.089 0.25 -0.15 -0.084 0.233 26 C 13 0.4273 -0.4842 0.7635 -0.5814 0.4996 0.6422 0.6924 0.7183 0.068 -7.0E-4 -5.0E-4 0.0012 -0.378 -0.25 0.629 -0.135 -0.089 0.224 -0.126 -0.084 0.21 27 H 1 -0.5691 -0.0179 0.8221 -0.522 0.7803 -0.3444 0.6353 0.6251 0.4534 -0.0014 -0.001 0.0024 -0.762 -0.523 1.285 -0.272 -0.187 0.459 -0.254 -0.175 0.429 28 H 1 0.7249 -0.3943 0.5648 -0.6226 -0.0241 0.7822 0.2948 0.9187 0.263 -0.0052 -0.0029 0.0081 -2.79 -1.527 4.317 -0.996 -0.545 1.541 -0.931 -0.51 1.44 29 H 1 0.1258 0.3988 0.9084 0.9531 -0.3025 8.0E-4 0.2751 0.8657 -0.4182 -8.0E-4 -6.0E-4 0.0014 -0.447 -0.299 0.746 -0.16 -0.107 0.266 -0.149 -0.1 0.249 30 H 1 0.6964 -0.1676 0.6978 -0.4589 0.6435 0.6126 0.5517 0.7468 -0.3713 -8.0E-4 -4.0E-4 0.0012 -0.439 -0.204 0.643 -0.157 -0.073 0.23 -0.147 -0.068 0.215 31 H 1 -0.1284 0.9564 -0.2624 0.8393 0.2458 0.4849 -0.5282 0.158 0.8343 -0.0059 -0.0015 0.0074 -0.79 -0.201 0.991 -0.282 -0.072 0.353 -0.263 -0.067 0.33 32 C 13 0.0098 0.9994 0.0318 0.9056 -0.0223 0.4236 -0.4241 -0.0247 0.9053 -0.004 -0.0027 0.0067 -2.115 -1.443 3.559 -0.755 -0.515 1.27 -0.706 -0.481 1.187 33 H 1 0.0833 0.8223 -0.5628 0.8826 0.2014 0.4249 -0.4628 0.5322 0.709 -0.0059 -0.002 0.0079 -3.146 -1.082 4.228 -1.123 -0.386 1.509 -1.049 -0.361 1.41 34 H 1 0.5802 -0.3852 0.7176 0.4932 0.8674 0.0668 -0.6481 0.3152 0.6932 -0.0033 -0.0029 0.0062 -1.739 -1.549 3.288 -0.62 -0.553 1.173 -0.58 -0.517 1.097 35 H 1 0.0194 0.9817 -0.1892 0.9672 0.0295 0.2522 -0.2531 0.1879 0.949 -0.0063 -0.0019 0.0081 -0.84 -0.251 1.091 -0.3 -0.09 0.389 -0.28 -0.084 0.364 36 C 13 0.0155 0.9991 -0.0392 0.949 -0.0024 0.3153 -0.3149 0.042 0.9482 -0.0041 -0.0014 0.0054 -2.167 -0.728 2.895 -0.773 -0.26 1.033 -0.723 -0.243 0.966 37 H 1 0.4287 0.8557 -0.2898 0.8373 -0.2558 0.4831 -0.3393 0.4498 0.8262 -0.0049 -0.0027 0.0076 -2.622 -1.431 4.053 -0.936 -0.511 1.446 -0.875 -0.477 1.352 38 H 1 0.7479 0.5805 -0.3221 0.6622 -0.6187 0.4227 -0.0461 0.5294 0.8471 -0.0034 -0.0026 0.006 -1.809 -1.379 3.188 -0.646 -0.492 1.138 -0.603 -0.46 1.064 39 H 1 PT12802.700S Mon Oct 7 23:55:36 2024 -14.49684 -14.49617 -10.33572 -10.33276 -10.32928 -10.32864 -10.32695 -10.32555 -10.29593 -10.29362 -10.29220 -10.28980 -10.28882 -10.27016 -10.26917 -10.26857 -10.26583 -10.26472 -10.25254 -6.95514 -6.78734 -4.97491 -4.96332 -4.96318 -2.00951 -2.00576 -2.00558 -1.99564 -1.99563 -1.14211 -1.03695 -0.96260 -0.93055 -0.88874 -0.86077 -0.84852 -0.84475 -0.82167 -0.81958 -0.79384 -0.77690 -0.71139 -0.70199 -0.69784 -0.68060 -0.67358 -0.66874 -0.63770 -0.60338 -0.59404 -0.58278 -0.56130 -0.55111 -0.54318 -0.54218 -0.53847 -0.53708 -0.53500 -0.51329 -0.51227 -0.50872 -0.48972 -0.48393 -0.48363 -0.48245 -0.47549 -0.47088 -0.45592 -0.43420 -0.43028 -0.40881 -0.40623 -0.39301 -0.37853 -0.37241 -0.36977 -0.34860 -0.33784 -0.33386 -0.31238 -0.30973 -0.30147 -0.19250 0.03962 0.05127 0.05279 0.06436 0.07552 0.08437 0.10687 0.11585 0.12535 0.13162 0.13684 0.14143 0.14995 0.15714 0.16061 0.16139 0.16502 0.16916 0.17563 0.17600 0.18647 0.18855 0.19175 0.19684 0.20020 0.20385 0.20779 0.21286 0.21680 0.22427 0.22960 0.23447 0.23946 0.24737 0.24864 0.25470 0.26085 0.26561 0.27032 0.27315 0.27876 0.28431 0.28554 0.28791 0.29363 0.29745 0.30458 0.31167 0.31617 0.31824 0.31960 0.32873 0.33109 0.33596 0.33901 0.34492 0.34733 0.35549 0.35888 0.36292 0.36542 0.37089 0.37585 0.37710 0.38293 0.38720 0.39349 0.40011 0.40216 0.40928 0.41007 0.41451 0.42279 0.42832 0.43440 0.43777 0.43815 0.44019 0.44876 0.45156 0.45272 0.46264 0.46409 0.47001 0.47529 0.47978 0.48181 0.48364 0.48963 0.49601 0.49942 0.50347 0.50774 0.51033 0.51321 0.51549 0.52119 0.52200 0.52800 0.52984 0.53198 0.53661 0.54392 0.54985 0.55167 0.55499 0.55851 0.56516 0.57032 0.57639 0.57885 0.58192 0.58593 0.58989 0.59886 0.60007 0.60643 0.60707 0.61147 0.61248 0.62067 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 NSF 2024-10-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1091.3873526 S2=0.76266 S2-1=0. S2A=0.750141 RMSD=6.150e-09 Dipole=1.026003,0.4205879,-0.574374 Quadrupole=3.872774,-6.0253585,2.1525845,11.1562699,-0.0353694,-1.1104244 PG=C01 [X(C17H19B1I1N2)] 0 -3.2401259991 1.5561852249 0.8474985845 0 -3.3624071478 0.7273275301 -0.268869572 0 -2.2161160606 0.3701465595 -0.9799060131 0 -0.9703716947 0.8483481631 -0.5845397867 0 -0.8125508771 1.7017472322 0.5280933697 0 -1.9880932563 2.0255008186 1.2377962939 0 -4.1288953052 1.8347484867 1.4199827465 0 -2.2921130508 -0.3028614819 -1.8378679612 0 -0.0831276085 0.5096071886 -1.1263854387 0 -1.9102653834 2.6629899408 2.1233380281 0 0.581949566 2.1735791298 1.0612065539 0 1.8445777815 2.3775615389 0.2341288366 0 4.0473240469 2.5763946676 -0.257079024 0 3.3587456776 2.7264503036 -1.4144453761 0 5.1165525679 2.5933198975 -0.0674630818 0 3.7119901638 2.9160417017 -2.4236243558 0 3.1268825706 2.3777242736 0.7461293349 0 2.015993814 2.6188450295 -1.1154190715 0 0.7077402325 2.3358220708 2.2597687229 0 2.9019208078 -1.3290601168 -0.1740558881 0 -1.6489078981 -2.237124022 1.3572018619 0 -0.8093535574 -1.4217601171 2.1107194452 0 0.5006968217 -1.1838153258 1.6968926177 0 0.9563911686 -1.763586492 0.5155539207 0 0.1297837585 -2.5917071937 -0.2439990244 0 -1.1751703759 -2.8261847791 0.1858475915 0 -2.6790253798 -2.4047186243 1.6767329676 0 -1.1771812039 -0.9418474274 3.0193828487 0 1.1422337685 -0.5200260201 2.2771539092 0 0.4935721751 -3.0431879697 -1.1685891402 0 -1.8291657695 -3.4658602541 -0.4107776092 0 3.4495249878 2.1015237112 2.1238958727 0 3.0104153448 2.8591704867 2.788286306 0 3.0601875366 1.1146739923 2.4164172837 0 4.5402128795 2.1052352563 2.2416681189 0 0.9639650514 2.9097143053 -2.0626928818 0 0.6601151109 2.0162558222 -2.6273695114 0 0.0872548016 3.2900438648 -1.5245518915 0 1.3148157367 3.6772379872 -2.766207388 0 -4.3421395019 0.3523252302 -0.5746427496