Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 64 65 353 (5D, 7F) def2SVP 114 114 C1[X(C12H23BN3O)] C1[X(C12H23BN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 212.95889999999997 0 2 AuxInfo=1/0/N:15,19,23,27,37,3,2,4,31,1,5,34,12,13,14,6,36/E:(1,2,3,4)(7,8)(10,11)(14,15)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:40nC3C3C3C3C3NHHHHHB4NNCHHHCHHHCHHHCHHHCHHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;s12;s31;s31;s31;s34;s34;s36;s37;s37;s37;/rC:1.8489,-.8675,-1.2355;3.2278,-.8477,-1.4074;3.9618,.1698,-.799;3.2849,1.1193,-.0379;1.9021,1.0194,.0789;1.204,.0524,-.515;5.0468,.2172,-.9131;1.2318,-1.6487,-1.6854;3.7131,-1.6189,-2.0071;3.8157,1.9289,.4647;1.3013,1.7118,.6768;-.3603,-.1388,.1216;-.2152,-1.1757,1.1564;-.6963,1.2282,.6241;.5361,-.8905,2.3521;.0925,-1.3764,3.242;1.5861,-1.2539,2.2805;.5717,.1906,2.5382;-.2725,-2.5861,.8924;.7368,-3.0415,.7683;-.7571,-3.1324,1.7247;-.8462,-2.8076,-.0152;-.7967,2.3072,-.3312;-1.7887,2.3459,-.8254;-.6291,3.287,.1564;-.0405,2.2072,-1.1246;-1.6742,1.3704,1.6802;-1.4286,2.2132,2.3563;-2.6897,1.5586,1.2787;-1.731,.4552,2.2828;-1.0103,-.5925,-1.312;-.8445,.2008,-2.0609;-.5496,-1.5046,-1.7263;-2.4729,-.843,-1.1931;-2.8446,-1.7634,-.7178;-3.2455,.2608,-.9999;-4.5912,.0169,-.7157;-4.7074,-.5684,.2159;-5.0866,.9882,-.585;-5.0872,-.5311,-1.5373; /usr/local/CompChem/Gaussian/g16/g16 Output=80_p_OMe_2.log chk=80_p_OMe_2.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 14 1 1 1 1 1 11 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 12 13 13 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 34 34 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 12 33 13 14 31 15 19 23 27 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 1.3897 1.3346 1.0925 1.3943 1.0909 1.3924 1.092 1.3914 1.0908 1.3323 1.0945 1.6997 1.7877 1.4722 1.4946 1.6382 1.4406 1.436 1.4447 1.4463 1.1067 1.1135 1.0976 1.1142 1.1072 1.0964 1.1089 1.1072 1.1006 1.108 1.1081 1.0973 1.1034 1.1027 1.4886 1.1007 1.3611 1.3969 1.1063 1.0981 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 6 6 6 13 13 14 12 12 15 12 12 23 13 13 13 16 16 17 13 13 13 20 20 21 14 14 14 24 24 25 14 14 14 28 28 29 12 12 12 32 32 33 8 31 31 35 34 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 1 6 6 14 14 31 31 6 6 13 13 31 31 6 6 6 13 13 13 14 14 14 12 12 12 19 19 19 12 12 12 15 15 15 12 12 12 27 27 27 12 12 12 23 23 23 12 32 34 12 12 32 32 33 33 31 35 34 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 31 31 31 31 31 31 31 31 31 34 34 36 36 36 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 33 13 13 13 13 13 13 14 14 14 14 14 14 31 31 31 31 31 31 31 31 31 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 33 33 33 34 34 34 34 34 34 36 36 37 37 37 3 9 3 9 5 12 5 12 33 33 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 14 31 13 14 31 31 15 19 15 19 15 19 23 27 23 27 23 27 32 33 34 32 33 34 32 33 34 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 8 8 8 35 36 35 36 35 36 37 37 38 39 40 0.2372 -179.8418 -179.5037 0.4174 -0.8787 -160.9255 178.8745 18.8277 -168.2989 11.9449 0.3894 -179.9527 -179.5304 0.1275 -0.373 179.4542 179.9694 -0.2033 -0.2726 178.5611 179.8974 -1.2689 0.8962 163.0998 -178.0299 -15.8263 68.0742 -170.7244 -51.4935 -92.9872 28.2142 147.4451 1.7725 67.912 -85.5417 -44.8663 161.6801 170.287 16.8334 63.8391 -155.4022 177.3678 -41.8735 -37.7669 102.9918 -58.1238 59.9829 -178.6835 -166.7707 -48.6641 72.6696 49.0235 167.1302 -71.5361 143.8187 -96.5871 23.3848 -59.6737 59.9205 179.8923 96.2545 -144.574 -24.8593 -59.0676 60.104 179.8186 82.9796 -156.4561 -37.3341 -60.6785 59.8858 179.0078 145.7472 -94.1225 25.1716 -70.8909 49.2394 168.5335 -44.3461 75.7839 -167.8922 -75.6926 70.3421 163.3105 -50.6548 48.8108 -165.1545 -172.0357 -24.176 60.8707 179.9761 -60.4915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 370 A 353 A 586 370 1323.8712380427 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 30 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00130 0.00314 0.00478 0.00597 0.00857 0.00887 0.01133 0.01286 0.01392 0.01536 0.01728 0.01752 0.01968 0.02105 0.02169 0.02181 0.02189 0.02193 0.02206 0.02245 0.02331 0.02835 0.03216 0.03708 0.04154 0.04376 0.05689 0.07183 0.07195 0.07262 0.07300 0.07404 0.07443 0.07484 0.07576 0.07856 0.07958 0.09957 0.10183 0.10472 0.10565 0.14439 0.14823 0.15390 0.15884 0.15929 0.15950 0.15980 0.15998 0.16000 0.16000 0.16001 0.16003 0.16009 0.16014 0.16033 0.16040 0.16049 0.16094 0.16234 0.16343 0.16783 0.16968 0.17581 0.18770 0.20325 0.21656 0.21794 0.22064 0.22297 0.23398 0.24763 0.25044 0.25573 0.29775 0.32007 0.32139 0.32232 0.32717 0.32788 0.32880 0.32883 0.32952 0.32989 0.32997 0.33120 0.33265 0.33414 0.33588 0.33652 0.33790 0.33898 0.33994 0.34227 0.34437 0.34585 0.34713 0.34717 0.35271 0.36546 0.37448 0.39370 0.39723 0.40038 0.42457 0.42705 0.44322 0.46177 0.46664 0.47514 0.52850 0.53580 0.57519 -2.37949956e-09 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 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 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 2.62665 2.52459 2.06114 2.63201 2.06098 2.63136 2.06359 2.62594 2.06116 2.52534 2.06707 3.49987 3.90861 2.81573 2.84021 3.09810 2.72247 2.71612 2.73046 2.73029 2.08923 2.10792 2.07496 2.11040 2.08782 2.07496 2.09486 2.09109 2.08187 2.09269 2.09708 2.07416 2.08467 2.08645 2.81233 2.08114 2.57367 2.64123 2.09095 2.07492 2.08823 2.13389 2.11995 2.02934 2.07230 2.09095 2.11992 2.07196 2.10488 2.10635 2.07378 2.11879 2.09062 2.13265 2.15970 1.99083 2.08178 2.11687 2.06224 2.22355 1.78338 1.77158 1.81024 1.99519 2.02244 2.02814 2.07590 2.11253 1.94454 2.05611 2.06455 1.93697 1.94434 1.96830 1.93361 1.85879 1.88101 1.87338 1.97939 1.93188 1.95084 1.85275 1.87518 1.86757 1.96831 1.93462 1.93778 1.87659 1.87225 1.86997 1.94351 1.95960 1.93157 1.86608 1.88932 1.87020 1.91864 1.97457 1.94081 1.85470 1.88829 1.88294 1.90698 2.09274 2.01781 2.00668 2.01638 1.94386 1.88089 1.94601 1.89719 1.89260 1.90239 -0.00159 -3.14060 3.13709 -0.00192 -0.00041 -2.91259 -3.13923 0.23178 -3.09740 0.04144 0.00147 -3.14051 3.14044 -0.00154 0.00051 -3.14125 -3.14069 0.00073 -0.00259 3.13564 3.13916 -0.00578 0.00254 2.92189 -3.13599 -0.21665 1.39627 -2.82249 -0.71239 -1.51839 0.54603 2.65613 0.31692 1.06245 -1.46920 -0.83558 2.91596 3.01696 0.48532 1.18808 -2.68596 3.09331 -0.78073 -0.76163 1.64751 -0.99742 1.07279 -3.08815 -2.93628 -0.86607 1.25617 0.92983 3.00005 -1.16090 2.67290 -1.52117 0.57909 -1.02399 1.06512 -3.11780 1.36399 -2.83907 -0.75909 -1.20899 0.87113 2.95112 1.38551 -2.79256 -0.71628 -1.07371 1.03140 3.10769 2.66772 -1.52356 0.56533 -1.15991 0.93199 3.02089 -0.86634 1.24057 -3.02081 -1.04565 1.47934 3.12887 -0.62933 1.12919 -2.62901 -3.00527 -0.44961 1.07920 -3.12456 -1.03751 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00000 0.00003 0.00007 0.00007 0.00005 0.00008 -0.00006 -0.00004 -0.00004 -0.00001 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00004 0.00002 -0.00012 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00004 0.00004 -0.00004 -0.00025 -0.00006 -0.00026 0.00020 0.00021 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00003 0.00023 0.00001 0.00020 0.00018 0.00016 0.00017 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 0.00006 -0.00010 -0.00002 0.00009 0.00017 -0.00004 -0.00012 0.00005 -0.00004 -0.00014 -0.00023 0.00006 0.00007 0.00009 -0.00005 -0.00004 -0.00002 0.00015 0.00016 0.00018 0.00026 0.00026 0.00028 0.00018 0.00017 0.00020 -0.00026 -0.00026 -0.00027 -0.00018 -0.00018 -0.00019 0.00016 0.00015 0.00017 0.00025 0.00024 0.00026 0.00010 0.00009 0.00011 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00037 0.00045 0.00037 0.00045 0.00038 0.00046 -0.00010 -0.00000 -0.00003 -0.00003 -0.00002 2.62665 2.52459 2.06114 2.63200 2.06098 2.63136 2.06359 2.62594 2.06116 2.52535 2.06707 3.49949 3.90846 2.81577 2.84029 3.09813 2.72246 2.71612 2.73045 2.73029 2.08923 2.10793 2.07496 2.11040 2.08781 2.07497 2.09486 2.09110 2.08187 2.09269 2.09708 2.07416 2.08466 2.08646 2.81233 2.08113 2.57368 2.64123 2.09095 2.07492 2.08823 2.13388 2.11998 2.02932 2.07230 2.09096 2.11992 2.07197 2.10488 2.10633 2.07378 2.11877 2.09064 2.13263 2.15974 1.99081 2.08180 2.11687 2.06227 2.22362 1.78345 1.77163 1.81032 1.99514 2.02240 2.02810 2.07589 2.11249 1.94455 2.05610 2.06451 1.93696 1.94433 1.96833 1.93363 1.85877 1.88099 1.87337 1.97942 1.93188 1.95085 1.85273 1.87517 1.86756 1.96831 1.93464 1.93780 1.87657 1.87223 1.86996 1.94351 1.95961 1.93157 1.86607 1.88932 1.87021 1.91867 1.97456 1.94081 1.85470 1.88825 1.88296 1.90685 2.09278 2.01782 2.00668 2.01637 1.94386 1.88090 1.94601 1.89719 1.89260 1.90239 -0.00157 -3.14058 3.13712 -0.00189 -0.00045 -2.91284 -3.13929 0.23152 -3.09721 0.04165 0.00148 -3.14049 3.14045 -0.00153 0.00049 -3.14127 -3.14072 0.00070 -0.00259 3.13567 3.13917 -0.00576 0.00257 2.92211 -3.13599 -0.21645 1.39645 -2.82233 -0.71222 -1.51841 0.54599 2.65610 0.31688 1.06243 -1.46914 -0.83567 2.91594 3.01706 0.48549 1.18804 -2.68609 3.09336 -0.78077 -0.76178 1.64728 -0.99737 1.07286 -3.08806 -2.93634 -0.86611 1.25615 0.92998 3.00021 -1.16071 2.67317 -1.52091 0.57937 -1.02381 1.06530 -3.11760 1.36373 -2.83933 -0.75936 -1.20917 0.87095 2.95093 1.38567 -2.79241 -0.71610 -1.07346 1.03164 3.10795 2.66782 -1.52347 0.56544 -1.15989 0.93200 3.02092 -0.86637 1.24057 -3.02084 -1.04528 1.47979 3.12923 -0.62888 1.12957 -2.62855 -3.00536 -0.44961 1.07918 -3.12459 -1.03753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001651 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.814104e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 12 13 13 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 34 34 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 12 33 13 14 31 15 19 23 27 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 1.39 1.336 1.0907 1.3928 1.0906 1.3925 1.092 1.3896 1.0907 1.3364 1.0938 1.852 2.0683 1.49 1.503 1.6394 1.4407 1.4373 1.4449 1.4448 1.1056 1.1155 1.098 1.1168 1.1048 1.098 1.1086 1.1066 1.1017 1.1074 1.1097 1.0976 1.1032 1.1041 1.4882 1.1013 1.3619 1.3977 1.1065 1.098 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 6 6 6 13 13 14 12 12 15 12 12 23 13 13 13 16 16 17 13 13 13 20 20 21 14 14 14 24 24 25 14 14 14 28 28 29 12 12 12 32 32 33 8 31 31 35 34 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 33 34 34 34 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 33 13 14 31 14 31 31 15 19 19 23 27 27 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 31 35 36 36 37 38 39 40 39 40 40 122.2626 121.4643 116.2729 118.7343 119.8028 121.4627 118.7146 120.6006 120.6849 118.8188 121.3975 119.7837 122.1921 123.7416 114.0661 119.2774 121.2879 118.1578 127.4001 102.1801 101.5041 103.7194 114.3162 115.8773 116.2039 118.9401 121.0391 111.4141 117.8065 118.2898 110.9802 111.4026 112.7751 110.7879 106.5006 107.7739 107.3367 113.4105 110.6887 111.7747 106.1545 107.44 107.004 112.7761 110.8453 111.0266 107.5205 107.2721 107.1414 111.3551 112.2766 110.671 106.9185 108.2503 107.1546 109.93 113.1342 111.2002 106.2664 108.1912 107.8847 109.2618 119.9051 115.6122 114.974 115.53 111.375 107.7673 111.4984 108.7011 108.4381 108.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 1 6 6 14 14 31 31 6 6 13 13 31 31 6 6 6 13 13 13 14 14 14 12 12 12 19 19 19 12 12 12 15 15 15 12 12 12 27 27 27 12 12 12 23 23 23 12 32 34 12 12 32 32 33 33 31 35 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 31 31 31 31 31 31 31 31 31 34 34 36 36 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 33 13 13 13 13 13 13 14 14 14 14 14 14 31 31 31 31 31 31 31 31 31 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 33 33 33 34 34 34 34 34 34 36 36 37 37 3 9 3 9 5 12 5 12 33 33 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 14 31 13 14 31 31 15 19 15 19 15 19 23 27 23 27 23 27 32 33 34 32 33 34 32 33 34 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 8 8 8 35 36 35 36 35 36 37 37 38 39 -0.091 -179.9432 179.7419 -0.1103 -0.0236 -166.8789 -179.8646 13.2801 -177.4681 2.3743 0.0842 -179.938 179.9338 -0.0884 0.0293 -179.9803 -179.9485 0.0419 -0.1486 179.6591 179.8608 -0.3314 0.1457 167.4117 -179.6792 -12.4132 80.0005 -161.7169 -40.8169 -86.9973 31.2853 152.1853 18.1579 60.8739 -84.1788 -47.8751 167.0722 172.8593 27.8066 68.0721 -153.8942 177.2338 -44.7325 -43.6384 94.3953 -57.1482 61.4665 -176.9382 -168.2366 -49.622 71.9733 53.2755 171.8901 -66.5145 153.146 -87.1567 33.1794 -58.6703 61.027 -178.6369 78.1509 -162.6669 -43.4926 -69.27 49.9122 169.0866 79.384 -160.0021 -41.0396 -61.5191 59.0948 178.0574 152.8493 -87.2938 32.3911 -66.4577 53.3993 173.0841 -49.6378 71.0794 -173.0794 -59.9111 84.7598 179.2709 -36.0582 64.6978 -150.6314 -172.189 -25.7608 61.8338 -179.0242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0377476779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.95889999999997 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1.097998 1.791364 0.000000 7.187586 8.561274 9.386649 8.981929 7.666551 6.689460 10.459294 6.604072 9.082467 9.788965 7.465783 5.071286 5.615531 5.218406 6.857804 7.157018 7.736238 6.974196 5.850747 6.721061 6.307210 5.067880 5.340715 4.492123 6.101205 5.911616 4.941859 5.816250 4.037170 5.114855 4.074338 4.320401 4.590603 2.644429 2.682249 2.075250 1.105045 1.794121 1.793524 0.000000 C12H23BN3O(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 0 212.95889999999997 AuxInfo=1/0/N:15,19,23,27,37,3,2,4,31,1,5,34,12,13,14,6,36/E:(1,2,3,4)(7,8)(10,11)(14,15)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:40nC3C3C3C3C3NHHHHHB4NNCHHHCHHHCHHHCHHHCHHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;s12;s31;s31;s31;s34;s34;s36;s37;s37;s37;/rC:-2.0807,.5843,-1.2677;-3.4547,.5186,-1.4676;-4.1999,-.3787,-.7064;-3.5397,-1.1739,.2267;-2.1631,-1.0425,.3642;-1.4532,-.1814,-.3707;-5.281,-.4562,-.8391;-1.4539,1.2677,-1.842;-3.9256,1.162,-2.2118;-4.08,-1.8912,.8457;-1.5655,-1.6215,1.0743;.2949,.1645,.1341;.125,1.2703,1.1182;.6966,-1.1495,.743;-.6511,1.0314,2.3082;-.3307,1.6885,3.1376;-1.7404,1.2188,2.1582;-.5411,-.0086,2.6429;.0157,2.6368,.686;-.9959,2.8978,.2914;.2057,3.3283,1.5264;.7464,2.8757,-.098;.8229,-2.2892,-.1362;1.7794,-2.295,-.6966;.7658,-3.2353,.4349;.0089,-2.3082,-.8782;1.7386,-1.1504,1.7439;1.6281,-2.0043,2.4402;2.7513,-1.2271,1.2968;1.713,-.223,2.3305;1.0337,.5663,-1.2732;.9222,-.2528,-2.0037;.6028,1.4651,-1.7482;2.4873,.8105,-1.0673;2.8187,1.6033,-.3785;3.2798,-.2968,-1.0936;4.6143,-.0911,-.7329;4.6992,.271,.3093;5.1358,-1.0539,-.8146;5.1054,.6417,-1.3985; 0.7787948 0.2988059 0.2921385 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 40 MxSgA2= 40. 1 0.7538 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 N H H H H H B N N C H H H C H H H C H H H C H H H C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 17 13 1 1 1 -0.00035 0.00020 0.00012 0.00054 0.00102 0.01419 -0.00001 0.00008 -0.00000 0.00006 0.00011 0.04551 -0.00411 -0.00216 0.00065 0.00008 0.00006 -0.00001 0.00013 0.00002 -0.00003 0.00001 0.00056 0.00004 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 -0.02678 0.00708 0.00367 0.25973 -0.00588 0.06031 -0.00311 0.00186 -0.00043 0.00190 -0.39858 0.22578 0.13160 0.61023 1.14919 4.58451 -0.06248 0.36469 -0.01687 0.28807 0.51046 65.27937 -1.32871 -0.69737 0.72620 0.36644 0.24700 -0.05400 0.14788 0.08574 -0.12274 0.04216 0.63144 0.18216 -0.13382 -0.02354 -0.04269 0.04319 -0.02922 -0.00594 -30.10954 31.62724 16.40236 291.98387 -26.27399 -36.55993 -3.49414 8.30684 -1.93268 8.48724 -0.14222 0.08057 0.04696 0.21774 0.41006 1.63587 -0.02230 0.13013 -0.00602 0.10279 0.18214 23.29330 -0.47412 -0.24884 0.25913 0.13075 0.08814 -0.01927 0.05277 0.03059 -0.04380 0.01504 0.22531 0.06500 -0.04775 -0.00840 -0.01523 0.01541 -0.01043 -0.00212 -10.74383 11.28538 5.85277 104.18711 -9.37521 -13.04549 -1.24679 2.96409 -0.68963 3.02846 -0.13295 0.07531 0.04390 0.20355 0.38333 1.52923 -0.02084 0.12165 -0.00563 0.09609 0.17027 21.77485 -0.44321 -0.23262 0.24224 0.12223 0.08239 -0.01801 0.04933 0.02860 -0.04094 0.01406 0.21063 0.06076 -0.04464 -0.00785 -0.01424 0.01441 -0.00975 -0.00198 -10.04346 10.54971 5.47124 97.39534 -8.76406 -12.19508 -1.16552 2.77086 -0.64467 2.83104 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 0.002996 0.001795 0.000710 0.001683 0.000716 0.013172 0.000743 0.004173 0.001128 0.000607 0.000674 -0.011360 0.003657 -0.000238 -0.000066 -0.000395 0.000588 -0.000137 0.000128 0.000855 -0.000983 0.000107 -0.001282 -0.002464 -0.000757 -0.000085 -0.001106 -0.001022 -0.003091 -0.001996 0.016342 0.006520 0.015334 -0.399571 -0.044028 -0.285014 0.013561 0.006879 0.006553 0.014563 -0.001467 -0.000889 -0.000917 -0.000846 0.001826 -0.006757 -0.000386 -0.002179 -0.000551 -0.000176 0.000159 -0.016942 -0.005149 -0.000458 -0.001564 -0.001028 -0.000997 -0.001086 -0.000152 -0.000185 -0.000169 0.001999 0.003505 0.006206 0.001890 0.002362 -0.000210 0.000264 0.000918 -0.001611 -0.022947 -0.000726 -0.006741 -0.425270 0.031825 -0.302574 -0.007131 -0.005957 -0.002512 -0.006706 -0.001530 -0.000906 0.000207 -0.000837 -0.002542 -0.006415 -0.000357 -0.001994 -0.000577 -0.000432 -0.000833 0.028302 0.001493 0.000696 0.001629 0.001424 0.000409 0.001223 0.000024 -0.000670 0.001153 -0.002106 -0.002223 -0.003742 -0.001133 -0.002277 0.001316 0.000757 0.002173 0.003607 0.006605 -0.005794 -0.008593 0.824841 0.012203 0.587587 -0.006430 -0.000922 -0.004040 -0.007857 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 0.000231 0.000139 0.000204 0.000037 0.002472 0.010306 0.000181 -0.001726 -0.000236 0.000525 0.001599 0.009310 -0.000589 0.002936 0.000163 -0.000091 -0.000174 0.000460 -0.001158 -0.001808 -0.001147 -0.005878 0.002952 0.002547 0.001250 0.003034 0.000265 0.000436 -0.000237 0.000411 0.021132 0.011483 -0.008303 0.083964 0.040238 0.042491 -0.003961 0.000028 -0.006202 -0.001072 0.001069 0.000372 -0.000204 -0.001104 -0.000984 0.010309 -0.000016 0.000524 0.000222 -0.000314 -0.001003 -0.022944 -0.002926 -0.003644 -0.002355 -0.001195 -0.001474 -0.001620 -0.004082 -0.001579 -0.001548 -0.004108 -0.000236 -0.000232 -0.000406 -0.000090 -0.001532 -0.000555 -0.000299 -0.001029 -0.034382 0.006550 0.003321 -0.341518 0.002762 -0.148299 0.009049 0.008449 0.002434 -0.000943 0.000645 -0.000097 0.000401 -0.000165 -0.001028 0.002844 0.000013 -0.000648 -0.000063 -0.000155 -0.001046 -0.020542 0.000477 -0.003922 -0.000273 0.000316 0.000240 -0.000673 0.001489 0.001116 0.002322 0.004346 -0.001076 -0.000893 -0.000961 0.000072 -0.003467 -0.001908 -0.005172 -0.002276 -0.019352 0.004890 -0.001681 -0.287117 0.033108 -0.194082 -0.001614 -0.000154 -0.001753 -0.000478 -0.1312 -0.6185 0.7748 -0.201 0.7819 0.5901 0.9708 0.0783 0.227 -0.0022 -0.001 0.0033 -0.299 -0.139 0.438 -0.107 -0.05 0.156 -0.1 -0.047 0.146 1 C 13 -0.1322 0.6087 0.7823 0.0448 0.7921 -0.6087 0.9902 0.0454 0.132 -0.001 -8.0E-4 0.0019 -0.14 -0.108 0.248 -0.05 -0.039 0.089 -0.047 -0.036 0.083 2 C 13 -0.1427 0.9385 -0.3143 0.2738 0.3426 0.8987 0.9511 0.0422 -0.3059 -0.0011 3.0E-4 8.0E-4 -0.145 0.04 0.105 -0.052 0.014 0.038 -0.048 0.013 0.035 3 C 13 0.328 0.3015 0.8953 -0.1349 0.9529 -0.2715 0.935 0.0317 -0.3532 -0.0013 -8.0E-4 0.0021 -0.174 -0.108 0.282 -0.062 -0.039 0.101 -0.058 -0.036 0.094 4 C 13 0.19 0.1138 0.9752 0.7653 -0.6393 -0.0745 0.615 0.7605 -0.2086 -0.0029 -0.0013 0.0041 -0.383 -0.168 0.551 -0.137 -0.06 0.197 -0.128 -0.056 0.184 5 C 13 -0.4982 0.6501 0.5737 -0.0294 -0.674 0.7382 0.8665 0.3509 0.3549 -0.0121 -0.0094 0.0216 -0.468 -0.363 0.832 -0.167 -0.13 0.297 -0.156 -0.121 0.277 6 N 14 -0.1526 0.9578 -0.2435 -0.026 0.2424 0.9698 0.988 0.1543 -0.0121 -4.0E-4 -4.0E-4 8.0E-4 -0.223 -0.189 0.412 -0.08 -0.067 0.147 -0.074 -0.063 0.137 7 H 1 0.1693 0.8474 0.5032 -0.2115 -0.4675 0.8583 0.9626 -0.2518 0.1 -0.0029 -0.0018 0.0047 -1.552 -0.945 2.496 -0.554 -0.337 0.891 -0.518 -0.315 0.833 8 H 1 -0.024 0.5838 0.8115 0.1869 0.8001 -0.5701 0.9821 -0.138 0.1283 -6.0E-4 -6.0E-4 0.0012 -0.336 -0.299 0.635 -0.12 -0.107 0.227 -0.112 -0.1 0.212 9 H 1 0.2314 0.0834 0.9693 -0.4414 0.8969 0.0282 0.867 0.4344 -0.2443 -5.0E-4 -4.0E-4 0.001 -0.277 -0.234 0.512 -0.099 -0.084 0.183 -0.093 -0.078 0.171 10 H 1 -0.0112 0.5423 0.8401 0.7206 -0.5781 0.3828 0.6933 0.6097 -0.3843 -0.0015 -0.0011 0.0026 -0.798 -0.609 1.407 -0.285 -0.217 0.502 -0.266 -0.203 0.469 11 H 1 -0.1167 0.9424 0.3134 0.9126 -0.0228 0.4082 -0.3918 -0.3337 0.8574 -0.0249 -0.0219 0.0468 -4.268 -3.742 8.009 -1.523 -1.335 2.858 -1.424 -1.248 2.672 12 B 11 0.0501 0.9975 -0.0491 0.5726 0.0116 0.8198 0.8183 -0.0692 -0.5706 -0.0052 -5.0E-4 0.0057 -0.201 -0.021 0.222 -0.072 -0.007 0.079 -0.067 -0.007 0.074 13 N 14 0.1761 0.6732 0.7181 0.8238 -0.5002 0.2668 -0.5388 -0.5446 0.6427 -0.0039 -0.0032 0.0071 -0.149 -0.123 0.273 -0.053 -0.044 0.097 -0.05 -0.041 0.091 14 N 14 0.8006 0.1666 0.5756 -0.1735 0.9839 -0.0434 -0.5736 -0.0651 0.8166 -0.0017 -0.0016 0.0033 -0.231 -0.212 0.444 -0.083 -0.076 0.158 -0.077 -0.071 0.148 15 C 13 -0.3889 0.8731 -0.294 0.8095 0.4762 0.3434 -0.4398 0.1045 0.892 -0.0011 -0.001 0.002 -0.584 -0.51 1.094 -0.208 -0.182 0.39 -0.195 -0.17 0.365 16 H 1 -0.3191 0.8311 -0.4554 0.612 0.5476 0.5705 0.7236 -0.0967 -0.6834 -0.0011 -9.0E-4 0.002 -0.566 -0.503 1.069 -0.202 -0.179 0.381 -0.189 -0.168 0.357 17 H 1 -0.2697 0.9593 0.0834 0.7971 0.1738 0.5783 -0.5403 -0.2224 0.8115 -0.0013 -0.0012 0.0025 -0.68 -0.647 1.326 -0.242 -0.231 0.473 -0.227 -0.216 0.442 18 H 1 0.6892 -0.0712 0.7211 0.2998 0.934 -0.1944 -0.6597 0.3502 0.665 -0.004 -8.0E-4 0.0049 -0.54 -0.112 0.652 -0.193 -0.04 0.233 -0.18 -0.037 0.217 19 C 13 0.5719 0.0833 0.8161 0.3979 0.8418 -0.3647 0.7174 -0.5333 -0.4483 -0.0017 -0.0015 0.0032 -0.887 -0.813 1.7 -0.317 -0.29 0.607 -0.296 -0.271 0.567 20 H 1 -0.098 0.7701 -0.6304 0.9196 0.3123 0.2385 -0.3805 0.5563 0.7387 -0.0019 -0.0018 0.0037 -1.027 -0.947 1.973 -0.366 -0.338 0.704 -0.342 -0.316 0.658 21 H 1 0.684 0.1232 0.719 0.4315 0.7263 -0.535 -0.5881 0.6762 0.4437 -0.0053 -0.0047 0.01 -2.811 -2.505 5.316 -1.003 -0.894 1.897 -0.938 -0.835 1.773 22 H 1 0.7609 -0.4364 -0.4801 0.4933 -0.0915 0.865 0.4215 0.8951 -0.1457 -0.0028 -0.0022 0.0051 -0.379 -0.301 0.68 -0.135 -0.107 0.243 -0.127 -0.1 0.227 23 C 13 0.0069 0.0869 0.9962 0.9652 -0.261 0.0161 0.2614 0.9614 -0.0857 -0.0038 -0.0032 0.007 -2.039 -1.684 3.723 -0.728 -0.601 1.329 -0.68 -0.562 1.242 24 H 1 0.2123 0.1976 0.957 0.9094 -0.3985 -0.1194 0.3577 0.8956 -0.2643 -0.0014 -0.0013 0.0027 -0.758 -0.667 1.426 -0.271 -0.238 0.509 -0.253 -0.223 0.476 25 H 1 0.4011 -0.2722 0.8746 0.7253 -0.4888 -0.4848 0.5595 0.8288 0.0014 -0.0023 -0.0021 0.0044 -1.249 -1.104 2.353 -0.446 -0.394 0.84 -0.417 -0.368 0.785 26 H 1 0.3622 0.6829 0.6344 0.9003 -0.4325 -0.0485 -0.2412 -0.5887 0.7715 -0.0033 -0.0012 0.0044 -0.442 -0.154 0.596 -0.158 -0.055 0.213 -0.147 -0.052 0.199 27 C 13 0.1453 0.7253 0.673 0.9705 -0.2368 0.0456 -0.1924 -0.6465 0.7383 -0.0014 -0.0012 0.0026 -0.757 -0.616 1.373 -0.27 -0.22 0.49 -0.252 -0.205 0.458 28 H 1 0.4434 0.6691 0.5964 0.8963 -0.336 -0.2895 -0.0067 -0.6629 0.7486 -0.0039 -0.0029 0.0068 -2.055 -1.55 3.605 -0.733 -0.553 1.286 -0.685 -0.517 1.202 29 H 1 -0.0785 0.9378 0.3382 0.9832 0.0169 0.1816 -0.1646 -0.3468 0.9234 -0.0025 -0.0022 0.0046 -1.316 -1.163 2.479 -0.47 -0.415 0.884 -0.439 -0.388 0.827 30 H 1 -0.2091 0.9385 0.2748 0.6743 -0.0652 0.7355 0.7082 0.3391 -0.6192 -0.0333 -0.0232 0.0565 -4.471 -3.114 7.585 -1.596 -1.111 2.707 -1.492 -1.039 2.53 31 C 13 -0.5534 0.8241 -0.1207 -0.3376 -0.0894 0.937 0.7615 0.5593 0.3277 -0.0092 -0.0086 0.0178 -4.884 -4.599 9.483 -1.743 -1.641 3.384 -1.629 -1.534 3.163 32 H 1 0.1925 0.8076 0.5574 -0.2848 -0.4976 0.8193 0.9391 -0.3165 0.1342 -0.0099 -0.0087 0.0186 -5.272 -4.656 9.928 -1.881 -1.661 3.542 -1.758 -1.553 3.312 33 H 1 0.7097 -0.7038 0.0305 0.6596 0.6791 0.3221 -0.2474 -0.2085 0.9462 -0.4975 -0.4799 0.9774 -66.76 -64.397 131.157 -23.822 -22.979 46.8 -22.269 -21.481 43.749 34 C 13 0.8883 -0.4314 0.1571 -0.3434 -0.397 0.8512 0.3048 0.8101 0.5008 -0.0631 -0.0044 0.0674 -33.658 -2.323 35.981 -12.01 -0.829 12.839 -11.227 -0.775 12.002 35 H 1 -0.2909 0.9449 0.1502 0.943 0.2566 0.212 -0.1618 -0.2033 0.9657 -0.3465 -0.3068 0.6533 25.072 22.2 -47.272 8.946 7.921 -16.868 8.363 7.405 -15.768 36 O 17 -0.3536 0.0385 0.9346 0.1718 0.9848 0.0244 0.9195 -0.1692 0.3549 -0.0099 -0.0079 0.0178 -1.331 -1.055 2.386 -0.475 -0.376 0.851 -0.444 -0.352 0.796 37 C 13 -0.5087 0.3256 0.797 0.178 0.9455 -0.2726 0.8423 -0.0032 0.5389 -0.0064 -0.0059 0.0123 -3.402 -3.152 6.555 -1.214 -1.125 2.339 -1.135 -1.051 2.186 38 H 1 0.3633 0.8632 0.3506 -0.332 -0.2317 0.9144 0.8705 -0.4486 0.2024 -0.0058 -0.0045 0.0103 -3.113 -2.39 5.503 -1.111 -0.853 1.964 -1.038 -0.797 1.836 39 H 1 -1.68137470e+00 8.92694063e-02 -1.78228105e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 6 6 6 6 7 1 1 1 1 1 5 7 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 6 1 8 6 1 1 1 0.002622674 -0.004739076 -0.004382780 -0.001713625 0.002356058 0.000530596 0.000645653 0.000344552 0.000565278 -0.000516176 -0.001633816 -0.002701118 0.019268489 0.007529929 -0.000235611 0.027696156 0.008714508 0.018150513 0.000130790 -0.000237658 0.000051131 0.003596258 0.001378363 0.001707022 -0.000603368 0.000098484 0.000112491 -0.000168717 -0.000028975 -0.000074952 0.002039074 -0.003340806 0.000323017 0.000731591 -0.004230130 -0.027518045 -0.005268771 -0.007574556 0.012021429 -0.011026593 0.004893561 0.005044495 -0.000072800 -0.000660924 -0.002830141 0.000206750 0.000185794 0.000178000 0.001090836 0.000034425 0.000548734 0.000017735 0.000065721 0.000757777 -0.000134195 0.002075717 0.000326300 0.000851345 -0.000453628 -0.000628400 0.000536093 -0.000151265 0.000139451 -0.000753838 0.000200005 -0.000136856 -0.003679930 0.000236796 0.000375269 0.000757729 -0.000484394 -0.000165850 -0.000096111 0.000061158 0.000251875 -0.000880420 0.000837716 -0.000665701 -0.000114438 0.000407290 -0.001853842 0.000050219 0.000270797 -0.000276967 -0.000696389 -0.000255760 0.000122867 0.000313226 -0.000263281 -0.000180213 -0.030131359 -0.006271450 0.002480157 0.000227836 0.000797433 0.000838021 -0.004411744 0.000921990 0.000994216 -0.000049151 -0.002797610 -0.005810020 -0.000097600 0.000236966 0.000979092 -0.000808720 0.001350506 0.001001768 0.000746856 0.000378543 -0.000072878 -0.000085852 -0.000106326 0.000054338 -0.000168957 0.000023477 0.000040330 -0.000050557 -0.000170135 -0.000060794 0.030131359 0.005730235 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7538 0.7539 0.7538 0.7537 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 -734.677399947762 -734.677400559774 -0.000000612012 -734.677400608613 -0.000000048839 -734.677400611001 -0.000000002388 -734.677400612194 -0.000000001193 -734.677400612291 -0.000000000097 -734.677400612329 -0.000000000039 -734.677400612341 -0.000000000012 -734.677400612 8 0.7538 7.264107164332e+02 -4.316024980560e+03 1.549260085982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572580690 LenY= 1572443349 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. 0.7538 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C N H H H H H B N N C H H H C H H H C H H H C H H H C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 17 13 1 1 1 -0.00018 0.00019 0.00007 0.00051 0.00107 0.01545 -0.00001 0.00003 -0.00000 0.00005 0.00007 0.05397 -0.00230 -0.00248 -0.00002 0.00012 0.00013 -0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00136 -0.00000 -0.00001 -0.00000 -0.00009 0.00017 0.00008 0.00009 -0.02940 0.00319 0.00886 0.27548 -0.00438 0.06129 -0.00321 0.00190 -0.00042 0.00199 -0.19983 0.21071 0.08407 0.57307 1.20435 4.99236 -0.03204 0.11502 -0.01213 0.20401 0.30933 77.41528 -0.74223 -0.80019 -0.02289 0.53781 0.60110 -0.00242 0.03925 -0.12150 -0.16393 -0.03585 1.52535 -0.02093 -0.04476 -0.01938 -0.10406 0.77964 0.36992 0.41955 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1.47310 1.50441 1.52008 1.53157 1.56522 1.57920 1.60896 1.61595 1.62123 1.62443 1.64260 1.64998 1.66360 1.66876 1.68660 1.69415 1.69836 1.71422 1.73381 1.74370 1.75831 1.77001 1.77878 1.80661 1.81378 1.81858 1.82717 1.83280 1.83495 1.83963 1.84922 1.86433 1.87330 1.88135 1.89030 1.89194 1.90014 1.90630 1.92493 1.93071 1.93924 1.95118 1.95897 1.96527 1.97508 1.98092 1.98586 1.98924 1.99254 1.99856 2.00785 2.01272 2.01655 2.02489 2.03136 2.03869 2.04377 2.06174 2.06958 2.07549 2.08378 2.09104 2.10684 2.12840 2.13832 2.14538 2.17108 2.18293 2.19014 2.19689 2.20857 2.21104 2.25623 2.27895 2.29899 2.30192 2.33402 2.33674 2.34505 2.36038 2.36929 2.38135 2.40752 2.41711 2.42155 2.42947 2.43914 2.45590 2.46701 2.47448 2.49390 2.50774 2.52388 2.53675 2.54686 2.56746 2.58307 2.59474 2.60904 2.64511 2.65263 2.69051 2.71003 2.74003 2.74476 2.75175 2.76326 2.76746 2.77976 2.78713 2.79074 2.80346 2.81416 2.83166 2.84500 2.87470 2.90002 2.91448 2.95941 2.96111 2.98030 2.98965 2.99932 3.01325 3.01662 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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)|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)|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) 0 2-A -734.6774006 0.753766 0. 0.750011 4.982E-9 2.827E-6 10.8981501,-4.5069654,-6.3911848,1.1445607,-4.2728619,2.3921063 C01 [X(C12H23B1N3O1)] 1.7199431 -0.076945 -0.1947297 0.000007039 0.000000773 -0.000002730 -0.000001803 -0.000000947 -0.000001331 -0.000002685 0.000000334 0.000002576 0.000001515 -0.000000590 -0.000000438 0.000001873 0.000004270 0.000005071 0.000001328 -0.000002724 -0.000001419 0.000000753 0.000000696 0.000000935 -0.000003697 0.000000434 0.000002263 0.000001314 0.000001714 0.000000272 0.000002384 -0.000002083 0.000000825 -0.000001053 -0.000003101 0.000000364 0.000004080 -0.000013699 -0.000005835 -0.000000488 0.000007589 0.000003714 -0.000003738 0.000011810 0.000005748 -0.000003948 -0.000002920 -0.000002257 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AuxInfo=1/0/N:15,19,23,27,37,3,2,4,31,1,5,34,12,13,14,6,36/E:(1,2,3,4)(7,8)(10,11)(14,15)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:40nC3C3C3C3C3NHHHHHB4NNCHHHCHHHCHHHCHHHCHHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;s12;s31;s31;s31;s34;s34;s36;s37;s37;s37;/rC:1.963,-.7809,-1.2638;3.3373,-.7728,-1.4716;4.1122,.1621,-.7894;3.48,1.0514,.0758;2.1009,.9729,.2269;1.3625,.075,-.4323;5.1945,.1962,-.9305;1.3137,-1.4907,-1.7778;3.7856,-1.4896,-2.1606;4.0441,1.8014,.6316;1.5239,1.6263,.8876;-.3926,-.1756,.1035;-.2506,-1.2003,1.1759;-.7527,1.1959,.6018;.5377,-.8864,2.3401;.202,-1.4624,3.222;1.6203,-1.118,2.2038;.4599,.1806,2.5873;-.1836,-2.6006,.8587;.818,-2.9235,.485;-.3899,-3.214,1.7542;-.9247,-2.8821,.099;-.8496,2.2617,-.3689;-1.808,2.2493,-.9258;-.7619,3.2499,.1213;-.0388,2.1947,-1.1118;-1.7894,1.3108,1.6015;-1.6507,2.2161,2.2241;-2.8016,1.3801,1.1519;-1.7884,.4351,2.2632;-1.1496,-.6709,-1.2638;-1.0174,.0809,-2.0602;-.7475,-1.6185,-1.6632;-2.6087,-.8539,-1.035;-2.96,-1.5764,-.2818;-3.3684,.2704,-1.1516;-4.7067,.1351,-.772;-4.7973,-.1363,.2968;-5.2,1.1029,-.9325;-5.2223,-.6355,-1.3732; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 114 C1[X(C12H23BN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.95889999999997 AuxInfo=1/0/N:15,19,23,27,37,3,2,4,31,1,5,34,12,13,14,6,36/E:(1,2,3,4)(7,8)(10,11)(14,15)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:40nC3C3C3C3C3NHHHHHB4NNCHHHCHHHCHHHCHHHCHHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;s12;s31;s31;s31;s34;s34;s36;s37;s37;s37;/rC:1.963,-.7809,-1.2638;3.3373,-.7728,-1.4716;4.1122,.1621,-.7894;3.48,1.0514,.0758;2.1009,.9729,.2269;1.3625,.075,-.4323;5.1945,.1962,-.9305;1.3137,-1.4907,-1.7778;3.7856,-1.4896,-2.1606;4.0441,1.8014,.6316;1.5239,1.6263,.8876;-.3926,-.1756,.1035;-.2506,-1.2003,1.1759;-.7527,1.1959,.6018;.5377,-.8864,2.3401;.202,-1.4624,3.222;1.6203,-1.118,2.2038;.4599,.1806,2.5873;-.1836,-2.6006,.8587;.818,-2.9235,.485;-.3899,-3.214,1.7542;-.9247,-2.8821,.099;-.8496,2.2617,-.3689;-1.808,2.2493,-.9258;-.7619,3.2499,.1213;-.0388,2.1947,-1.1118;-1.7894,1.3108,1.6015;-1.6507,2.2161,2.2241;-2.8016,1.3801,1.1519;-1.7884,.4351,2.2632;-1.1496,-.6709,-1.2638;-1.0174,.0809,-2.0602;-.7475,-1.6185,-1.6632;-2.6087,-.8539,-1.035;-2.96,-1.5764,-.2818;-3.3684,.2704,-1.1516;-4.7067,.1351,-.772;-4.7973,-.1363,.2968;-5.2,1.1029,-.9325;-5.2223,-.6355,-1.3732; 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 14 1 1 1 1 1 11 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "80_p_OMe_2.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 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 12 13 13 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 34 34 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 12 33 13 14 31 15 19 23 27 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 1.39 1.336 1.0907 1.3928 1.0906 1.3925 1.092 1.3896 1.0907 1.3364 1.0938 1.852 2.0683 1.49 1.503 1.6394 1.4407 1.4373 1.4449 1.4448 1.1056 1.1155 1.098 1.1168 1.1048 1.098 1.1086 1.1066 1.1017 1.1074 1.1097 1.0976 1.1032 1.1041 1.4882 1.1013 1.3619 1.3977 1.1065 1.098 1.105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 6 6 6 13 13 14 12 12 15 12 12 23 13 13 13 16 16 17 13 13 13 20 20 21 14 14 14 24 24 25 14 14 14 28 28 29 12 12 12 32 32 33 8 31 31 35 34 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 33 34 34 34 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 33 13 14 31 14 31 31 15 19 19 23 27 27 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 31 35 36 36 37 38 39 40 39 40 40 122.2626 121.4643 116.2729 118.7343 119.8028 121.4627 118.7146 120.6006 120.6849 118.8188 121.3975 119.7837 122.1921 123.7416 114.0661 119.2774 121.2879 118.1578 127.4001 102.1801 101.5041 103.7194 114.3162 115.8773 116.2039 118.9401 121.0391 111.4141 117.8065 118.2898 110.9802 111.4026 112.7751 110.7879 106.5006 107.7739 107.3367 113.4105 110.6887 111.7747 106.1545 107.44 107.004 112.7761 110.8453 111.0266 107.5205 107.2721 107.1414 111.3551 112.2766 110.671 106.9185 108.2503 107.1546 109.93 113.1342 111.2002 106.2664 108.1912 107.8847 109.2618 119.9051 115.6122 114.974 115.53 111.375 107.7673 111.4984 108.7011 108.4381 108.9989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 1 6 6 14 14 31 31 6 6 13 13 31 31 6 6 6 13 13 13 14 14 14 12 12 12 19 19 19 12 12 12 15 15 15 12 12 12 27 27 27 12 12 12 23 23 23 12 32 34 12 12 32 32 33 33 31 35 34 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 31 31 31 31 31 31 31 31 31 34 34 36 36 36 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 33 13 13 13 13 13 13 14 14 14 14 14 14 31 31 31 31 31 31 31 31 31 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 33 33 33 34 34 34 34 34 34 36 36 37 37 37 3 9 3 9 5 12 5 12 33 33 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 14 31 13 14 31 31 15 19 15 19 15 19 23 27 23 27 23 27 32 33 34 32 33 34 32 33 34 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 8 8 8 35 36 35 36 35 36 37 37 38 39 40 -0.091 -179.9432 179.7419 -0.1103 -0.0236 -166.8789 -179.8646 13.2801 -177.4681 2.3743 0.0842 -179.938 179.9338 -0.0884 0.0293 -179.9803 -179.9485 0.0419 -0.1486 179.6591 179.8608 -0.3314 0.1457 167.4117 -179.6792 -12.4132 80.0005 -161.7169 -40.8169 -86.9973 31.2853 152.1853 18.1579 60.8739 -84.1788 -47.8751 167.0722 172.8593 27.8066 68.0721 -153.8942 177.2338 -44.7325 -43.6384 94.3953 -57.1482 61.4665 -176.9382 -168.2366 -49.622 71.9733 53.2755 171.8901 -66.5145 153.146 -87.1567 33.1794 -58.6703 61.027 -178.6369 78.1509 -162.6669 -43.4926 -69.27 49.9122 169.0866 79.384 -160.0021 -41.0396 -61.5191 59.0948 178.0574 152.8493 -87.2938 32.3911 -66.4577 53.3993 173.0841 -49.6378 71.0794 -173.0794 -59.9111 84.7598 179.2709 -36.0582 64.6978 -150.6314 -172.189 -25.7608 61.8338 -179.0242 -59.4449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00125 0.00203 0.00288 0.00389 0.00425 0.00440 0.00459 0.00562 0.00757 0.00839 0.00894 0.01006 0.01263 0.01529 0.01736 0.01800 0.02070 0.02214 0.02444 0.02500 0.02620 0.02925 0.02999 0.03177 0.03242 0.03677 0.04435 0.05711 0.06111 0.06138 0.06189 0.06207 0.06276 0.06289 0.06298 0.06389 0.06460 0.07721 0.08568 0.08631 0.08679 0.10742 0.11133 0.11417 0.11614 0.12051 0.12294 0.12372 0.12439 0.12465 0.13151 0.13184 0.13655 0.14282 0.15273 0.16305 0.16606 0.16759 0.17184 0.17373 0.17399 0.18066 0.18190 0.18601 0.18905 0.19050 0.19659 0.20275 0.20496 0.21148 0.21235 0.22068 0.23742 0.25555 0.26530 0.28433 0.29833 0.30253 0.30959 0.31464 0.31953 0.32124 0.32309 0.32563 0.32710 0.32749 0.33022 0.33059 0.33829 0.34090 0.34183 0.34385 0.34972 0.35028 0.35207 0.35327 0.36082 0.36341 0.36584 0.36883 0.36960 0.38029 0.39660 0.39954 0.40424 0.41131 0.42479 0.43031 0.44803 0.46994 0.50348 0.52611 0.56584 Angle between quadratic step and forces= 74.20 degrees. 1 2 0.00022616 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.62665 2.52459 2.06114 2.63201 2.06098 2.63136 2.06359 2.62594 2.06116 2.52534 2.06707 3.49987 3.90861 2.81573 2.84021 3.09810 2.72247 2.71612 2.73046 2.73029 2.08923 2.10792 2.07496 2.11040 2.08782 2.07496 2.09486 2.09109 2.08187 2.09269 2.09708 2.07416 2.08467 2.08645 2.81233 2.08114 2.57367 2.64123 2.09095 2.07492 2.08823 2.13389 2.11995 2.02934 2.07230 2.09095 2.11992 2.07196 2.10488 2.10635 2.07378 2.11879 2.09062 2.13265 2.15970 1.99083 2.08178 2.11687 2.06224 2.22355 1.78338 1.77158 1.81024 1.99519 2.02244 2.02814 2.07590 2.11253 1.94454 2.05611 2.06455 1.93697 1.94434 1.96830 1.93361 1.85879 1.88101 1.87338 1.97939 1.93188 1.95084 1.85275 1.87518 1.86757 1.96831 1.93462 1.93778 1.87659 1.87225 1.86997 1.94351 1.95960 1.93157 1.86608 1.88932 1.87020 1.91864 1.97457 1.94081 1.85470 1.88829 1.88294 1.90698 2.09274 2.01781 2.00668 2.01638 1.94386 1.88089 1.94601 1.89719 1.89260 1.90239 -0.00159 -3.14060 3.13709 -0.00192 -0.00041 -2.91259 -3.13923 0.23178 -3.09740 0.04144 0.00147 -3.14051 3.14044 -0.00154 0.00051 -3.14125 -3.14069 0.00073 -0.00259 3.13564 3.13916 -0.00578 0.00254 2.92189 -3.13599 -0.21665 1.39627 -2.82249 -0.71239 -1.51839 0.54603 2.65613 0.31692 1.06245 -1.46920 -0.83558 2.91596 3.01696 0.48532 1.18808 -2.68596 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0.00022 0.00020 0.00020 0.00006 0.00003 0.00003 0.00010 0.00000 0.00009 -0.00006 0.00003 0.00009 0.00017 -0.00005 -0.00009 0.00002 -0.00001 -0.00012 -0.00016 0.00002 0.00003 0.00006 -0.00008 -0.00006 -0.00003 0.00008 0.00010 0.00013 0.00022 0.00022 0.00023 0.00012 0.00013 0.00014 -0.00032 -0.00033 -0.00034 -0.00024 -0.00025 -0.00026 0.00033 0.00034 0.00037 0.00037 0.00038 0.00041 -0.00004 -0.00003 -0.00002 -0.00007 -0.00007 -0.00006 -0.00007 -0.00003 -0.00009 0.00024 0.00030 0.00022 0.00028 0.00025 0.00032 -0.00011 -0.00003 -0.00007 -0.00007 -0.00006 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00023 -0.00019 0.00003 0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00009 0.00006 0.00004 0.00005 -0.00006 -0.00002 -0.00003 -0.00000 -0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00005 0.00002 -0.00011 0.00005 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00020 -0.00003 -0.00020 0.00007 0.00008 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00002 0.00018 -0.00001 0.00015 0.00022 0.00020 0.00020 0.00006 0.00003 0.00003 0.00010 0.00000 0.00009 -0.00006 0.00003 0.00009 0.00017 -0.00005 -0.00009 0.00002 -0.00001 -0.00012 -0.00016 0.00002 0.00003 0.00006 -0.00008 -0.00006 -0.00003 0.00008 0.00010 0.00013 0.00022 0.00022 0.00023 0.00012 0.00013 0.00014 -0.00032 -0.00033 -0.00034 -0.00024 -0.00025 -0.00026 0.00033 0.00034 0.00037 0.00037 0.00038 0.00041 -0.00004 -0.00003 -0.00002 -0.00007 -0.00007 -0.00006 -0.00007 -0.00003 -0.00009 0.00024 0.00030 0.00022 0.00028 0.00025 0.00032 -0.00011 -0.00003 -0.00007 -0.00007 -0.00006 2.62664 2.52460 2.06114 2.63201 2.06098 2.63136 2.06359 2.62594 2.06116 2.52535 2.06707 3.49963 3.90842 2.81576 2.84028 3.09811 2.72246 2.71614 2.73045 2.73029 2.08923 2.10793 2.07496 2.11040 2.08781 2.07497 2.09487 2.09110 2.08187 2.09269 2.09707 2.07416 2.08466 2.08645 2.81234 2.08113 2.57368 2.64123 2.09095 2.07492 2.08823 2.13388 2.11999 2.02931 2.07230 2.09097 2.11992 2.07198 2.10488 2.10633 2.07378 2.11876 2.09064 2.13264 2.15974 1.99081 2.08180 2.11688 2.06226 2.22364 1.78344 1.77162 1.81029 1.99514 2.02242 2.02811 2.07589 2.11248 1.94455 2.05610 2.06452 1.93698 1.94433 1.96832 1.93362 1.85878 1.88100 1.87337 1.97941 1.93187 1.95085 1.85273 1.87517 1.86756 1.96831 1.93466 1.93779 1.87658 1.87222 1.86996 1.94352 1.95960 1.93157 1.86608 1.88932 1.87021 1.91869 1.97457 1.94080 1.85468 1.88824 1.88297 1.90687 2.09279 2.01780 2.00667 2.01638 1.94387 1.88090 1.94601 1.89719 1.89260 1.90239 -0.00157 -3.14058 3.13711 -0.00190 -0.00044 -2.91279 -3.13926 0.23158 -3.09733 0.04152 0.00148 -3.14050 3.14044 -0.00153 0.00049 -3.14126 -3.14072 0.00071 -0.00259 3.13568 3.13917 -0.00575 0.00256 2.92207 -3.13600 -0.21650 1.39650 -2.82230 -0.71219 -1.51833 0.54606 2.65617 0.31701 1.06245 -1.46911 -0.83563 2.91599 3.01706 0.48549 1.18803 -2.68605 3.09333 -0.78074 -0.76176 1.64735 -0.99740 1.07282 -3.08809 -2.93636 -0.86613 1.25614 0.92992 3.00015 -1.16077 2.67312 -1.52095 0.57932 -1.02387 1.06525 -3.11767 1.36367 -2.83940 -0.75943 -1.20923 0.87089 2.95086 1.38584 -2.79222 -0.71591 -1.07334 1.03178 3.10810 2.66769 -1.52360 0.56531 -1.15998 0.93192 3.02083 -0.86642 1.24054 -3.02089 -1.04541 1.47964 3.12909 -0.62905 1.12944 -2.62869 -3.00538 -0.44964 1.07914 -3.12463 -1.03757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001104 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.082219e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 12 13 13 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 34 34 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 12 33 13 14 31 15 19 23 27 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 1.39 1.336 1.0907 1.3928 1.0906 1.3925 1.092 1.3896 1.0907 1.3364 1.0938 1.852 2.0683 1.49 1.503 1.6394 1.4407 1.4373 1.4449 1.4448 1.1056 1.1155 1.098 1.1168 1.1048 1.098 1.1086 1.1066 1.1017 1.1074 1.1097 1.0976 1.1032 1.1041 1.4882 1.1013 1.3619 1.3977 1.1065 1.098 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 6 6 6 13 13 14 12 12 15 12 12 23 13 13 13 16 16 17 13 13 13 20 20 21 14 14 14 24 24 25 14 14 14 28 28 29 12 12 12 32 32 33 8 31 31 35 34 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 33 34 34 34 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 33 13 14 31 14 31 31 15 19 19 23 27 27 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 31 35 36 36 37 38 39 40 39 40 40 122.2626 121.4643 116.2729 118.7343 119.8028 121.4627 118.7146 120.6006 120.6849 118.8188 121.3975 119.7837 122.1921 123.7416 114.0661 119.2774 121.2879 118.1578 127.4001 102.1801 101.5041 103.7194 114.3162 115.8773 116.2039 118.9401 121.0391 111.4141 117.8065 118.2898 110.9802 111.4026 112.7751 110.7879 106.5006 107.7739 107.3367 113.4105 110.6887 111.7747 106.1545 107.44 107.004 112.7761 110.8453 111.0266 107.5205 107.2721 107.1414 111.3551 112.2766 110.671 106.9185 108.2503 107.1546 109.93 113.1342 111.2002 106.2664 108.1912 107.8847 109.2618 119.9051 115.6122 114.974 115.53 111.375 107.7673 111.4984 108.7011 108.4381 108.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 2 6 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 1 6 6 14 14 31 31 6 6 13 13 31 31 6 6 6 13 13 13 14 14 14 12 12 12 19 19 19 12 12 12 15 15 15 12 12 12 27 27 27 12 12 12 23 23 23 12 32 34 12 12 32 32 33 33 31 35 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 31 31 31 31 31 31 31 31 31 34 34 36 36 2 2 2 2 6 6 6 6 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 33 13 13 13 13 13 13 14 14 14 14 14 14 31 31 31 31 31 31 31 31 31 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 33 33 33 34 34 34 34 34 34 36 36 37 37 3 9 3 9 5 12 5 12 33 33 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 14 31 13 14 31 31 15 19 15 19 15 19 23 27 23 27 23 27 32 33 34 32 33 34 32 33 34 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 8 8 8 35 36 35 36 35 36 37 37 38 39 -0.091 -179.9432 179.7419 -0.1103 -0.0236 -166.8789 -179.8646 13.2801 -177.4681 2.3743 0.0842 -179.938 179.9338 -0.0884 0.0293 -179.9803 -179.9485 0.0419 -0.1486 179.6591 179.8608 -0.3314 0.1457 167.4117 -179.6792 -12.4132 80.0005 -161.7169 -40.8169 -86.9973 31.2853 152.1853 18.1579 60.8739 -84.1788 -47.8751 167.0722 172.8593 27.8066 68.0721 -153.8942 177.2338 -44.7325 -43.6384 94.3953 -57.1482 61.4665 -176.9382 -168.2366 -49.622 71.9733 53.2755 171.8901 -66.5145 153.146 -87.1567 33.1794 -58.6703 61.027 -178.6369 78.1509 -162.6669 -43.4926 -69.27 49.9122 169.0866 79.384 -160.0021 -41.0396 -61.5191 59.0948 178.0574 152.8493 -87.2938 32.3911 -66.4577 53.3993 173.0841 -49.6378 71.0794 -173.0794 -59.9111 84.7598 179.2709 -36.0582 64.6978 -150.6314 -172.189 -25.7608 61.8338 -179.0242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 370 A 353 A 353 586 370 65 64 1305.7144425235 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 -0.0376649903 0.000000 1.389963 0.000000 2.394427 1.392798 0.000000 2.730023 2.396328 1.392457 0.000000 2.305813 2.731463 2.394855 1.389588 0.000000 1.335955 2.387306 2.774195 2.386510 1.336350 0.000000 3.392390 2.163523 1.092005 2.164106 3.393083 3.866200 0.000000 1.090709 2.168939 3.397114 3.819811 3.272238 2.065047 4.315588 0.000000 2.151357 1.090624 2.171413 3.398726 3.821245 3.362579 2.517947 2.501388 0.000000 3.819917 3.398456 2.170503 1.090717 2.150894 3.362053 2.517971 4.909010 4.323638 0.000000 3.258220 3.822317 3.413997 2.194541 1.093846 2.043163 4.338661 4.106617 4.910775 2.539227 0.000000 2.790127 4.092670 4.604824 4.062451 2.748056 1.852049 5.694127 2.860090 4.930528 4.885886 2.744951 0.000000 3.320875 4.479420 4.975198 4.494243 3.339635 2.610501 6.003041 3.354919 5.244710 5.267941 3.349931 1.490022 0.000000 3.842273 4.990280 5.164400 4.267716 2.886744 2.607550 6.222241 4.141253 5.953033 4.834968 2.334485 1.502973 2.514634 0.000000 3.876973 4.730720 4.865172 4.188010 3.219679 3.048058 5.792625 4.233727 5.582937 4.736851 3.065321 2.524515 1.440669 3.003795 0.000000 4.867067 5.686443 5.832667 5.192661 4.302057 4.130897 6.702203 5.121972 6.466500 5.667841 4.091161 3.425585 2.111938 3.852755 1.105574 0.000000 3.500786 4.071322 4.099643 3.562736 2.917349 2.904942 4.932093 4.010751 4.886179 4.107173 3.045141 3.057983 2.136348 3.681243 1.115464 1.779632 0.000000 4.244377 5.065850 4.974046 4.023294 2.981968 3.153315 5.898399 4.751433 6.032596 4.392918 2.472069 2.650090 2.098578 2.538399 1.098021 1.780193 1.783216 0.000000 3.524839 4.600877 5.366814 5.231856 4.288129 3.349038 6.320404 3.228753 5.109342 6.107589 4.558882 2.548445 1.437311 3.847474 2.377696 2.651283 2.694778 3.337270 0.000000 2.993304 3.847107 4.690018 4.801375 4.110218 3.182576 5.557830 2.723685 4.226308 5.723047 4.621794 3.026836 2.142090 4.410173 2.769446 3.163142 2.618789 3.766075 1.116773 0.000000 4.534799 5.500634 6.175467 5.998887 5.105533 4.320750 7.072646 4.283294 5.977797 6.787793 5.276552 3.457782 2.099652 4.572325 2.573199 2.360637 2.938789 3.597139 1.104826 1.776063 0.000000 3.822492 5.008092 5.952058 5.905484 4.902207 3.775999 6.926821 3.235551 5.406688 6.848943 5.190716 2.758294 2.107702 4.112437 3.338296 3.610833 3.744310 4.182000 1.098022 1.785458 1.770825 0.000000 4.238996 5.287221 5.404101 4.517523 3.274352 3.111060 6.411912 4.554731 6.226357 5.016098 2.759681 2.524427 3.838100 1.444895 4.378833 5.279222 4.913423 3.845133 5.058951 5.513284 5.890848 5.165622 0.000000 4.849428 5.992151 6.278845 5.513751 4.270533 3.875921 7.297301 4.945564 6.840520 6.072381 3.844214 2.990470 4.329211 2.134662 5.099107 5.917866 5.734647 4.665251 5.417042 5.970211 6.248199 5.306715 1.108552 0.000000 5.058781 5.960182 5.841317 4.778049 3.659493 3.859954 6.775733 5.512560 6.953424 5.045487 2.906587 3.445436 4.601982 2.109521 4.870457 5.722770 5.393555 4.122469 5.925103 6.382720 6.677302 6.134211 1.106555 1.786596 0.000000 3.589541 4.509355 4.633167 3.885813 2.804136 2.630281 5.604856 3.981895 5.412988 4.456950 2.600480 2.687146 4.099365 2.108011 4.662769 5.675817 4.971912 4.241297 5.186451 5.429535 6.131164 5.293891 1.101680 1.779831 1.776726 0.000000 5.163923 6.330013 6.470300 5.492002 4.139860 3.949388 7.511888 5.375646 7.285380 5.933913 3.404001 2.530749 2.975729 1.444808 3.284644 3.779269 4.229441 2.703467 4.292985 5.096532 4.738737 4.537165 2.381197 2.695943 2.647034 3.347824 0.000000 5.848587 6.889967 6.819839 5.682926 4.428176 4.551824 7.803045 6.208280 7.906364 5.927762 3.494547 3.435099 3.838075 2.116381 3.798417 4.237928 4.670738 2.954621 5.217006 5.961041 5.594266 5.570863 2.714294 3.153934 2.506050 3.704924 1.107402 0.000000 5.762556 7.014570 7.283707 6.381589 5.005592 4.642414 8.347180 5.810356 7.911956 6.878357 4.340538 3.053313 3.628608 2.129446 4.207149 4.624650 5.186571 3.759904 4.773478 5.662801 5.223476 4.774701 2.626858 2.461520 2.952683 3.663435 1.109726 1.781315 0.000000 5.290722 6.456078 6.649038 5.737671 4.422960 4.162106 7.682295 5.446240 7.371858 6.208606 3.779229 2.643043 2.494348 2.100425 2.676400 2.912344 3.746334 2.285777 3.709943 4.608223 3.940899 4.053857 3.338568 3.668938 3.683001 4.189034 1.097598 1.786718 1.776157 0.000000 3.114511 4.492859 5.348361 5.117984 3.935679 2.749200 6.411712 2.646470 5.082352 6.056332 4.129541 1.639446 2.653348 2.668855 3.985156 4.751380 4.460541 4.259864 3.026823 3.464583 4.018979 2.607098 3.080810 3.012548 4.176333 3.077188 3.542145 4.555356 3.573731 3.751177 0.000000 3.203104 4.476523 5.285304 5.072583 3.968636 2.883393 6.314860 2.825561 5.054262 5.985409 4.187593 2.266654 3.563925 2.898155 4.766213 5.636536 5.155263 4.877663 4.050385 4.344279 5.079297 3.667422 2.764901 2.571738 3.855749 2.515075 3.939133 4.828558 3.897258 4.405879 1.103158 0.000000 2.864988 4.175886 5.248905 5.293820 4.289653 2.972434 6.256015 2.068348 4.562162 6.318363 4.711138 2.308498 2.912430 3.612601 4.267859 4.979109 4.561949 4.770922 2.764545 2.961181 3.788421 2.175671 4.091684 4.077757 5.185181 3.917558 4.508328 5.534517 4.597364 4.551682 1.104102 1.765880 0.000000 4.577982 5.962558 6.801651 6.475802 5.206670 4.122622 7.874198 4.042534 6.523630 7.354433 5.189020 2.582097 3.250910 3.213296 4.614370 5.137370 5.333321 4.858780 3.538094 4.282010 4.274634 2.869710 3.639408 3.206641 4.646364 3.988031 3.508358 4.578687 3.132196 3.634958 1.488222 2.111121 2.107860 0.000000 5.082643 6.458927 7.300408 6.964707 5.689502 4.629644 8.370117 4.528758 7.002898 7.829532 5.632980 2.949962 3.099509 3.652205 4.425461 4.721015 5.231445 4.797392 3.171432 4.083596 3.664981 2.447860 4.380997 4.046942 5.318616 4.841922 3.640544 4.730455 3.289669 3.449103 2.249870 3.111749 2.608657 1.101294 0.000000 5.435235 6.793941 7.490133 7.001224 5.683907 4.789212 8.566072 5.041389 7.436091 7.776191 5.470948 3.260306 4.159413 3.282185 5.365456 5.905856 6.170407 5.351973 4.735712 5.514096 5.427327 4.180168 3.304917 2.530137 4.158283 3.845899 3.339964 4.258114 2.618928 3.766254 2.412878 2.527551 3.270882 1.361929 2.081880 0.000000 6.750279 8.125307 8.818965 8.281362 6.931325 6.078970 9.902675 6.316660 8.757136 9.017971 6.618044 4.413015 5.043254 4.318199 6.183286 6.526871 7.103340 6.162907 5.531899 6.438755 6.019371 4.915852 4.422966 3.591051 5.105025 5.113424 3.940390 4.758841 2.980095 4.221302 3.680349 3.908098 4.420925 2.334339 2.494148 1.397677 0.000000 6.967975 8.348918 8.980403 8.365008 6.987150 6.206338 10.072372 6.594110 9.029743 9.057444 6.588881 4.409101 4.751513 4.269255 5.761940 5.942070 6.766543 5.743273 5.260632 6.271761 5.569610 4.751302 4.666744 4.015157 5.270829 5.482834 3.583840 4.376026 2.648334 3.639621 4.003400 4.459825 4.736988 2.660591 2.405060 2.074878 1.106483 0.000000 7.413963 8.757553 9.360664 8.738512 7.393498 6.661244 10.433949 7.061808 9.432387 9.401476 6.985492 5.081209 5.852001 4.705420 6.898425 7.281625 7.828484 6.728599 6.487526 7.378125 6.999279 5.934777 4.537254 3.580444 5.041476 5.278471 4.253982 4.878604 3.189620 4.722009 4.434197 4.450840 5.269168 3.248746 3.552408 2.023784 1.097998 1.791364 0.000000 7.187586 8.561274 9.386649 8.981929 7.666551 6.689460 10.459294 6.604072 9.082467 9.788965 7.465783 5.071286 5.615531 5.218406 6.857804 7.157018 7.736238 6.974196 5.850747 6.721061 6.307210 5.067880 5.340715 4.492123 6.101205 5.911616 4.941859 5.816250 4.037170 5.114855 4.074338 4.320401 4.590603 2.644429 2.682249 2.075250 1.105045 1.794121 1.793524 0.000000 C12H23BN3O(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 0 212.95889999999997 AuxInfo=1/0/N:15,19,23,27,37,3,2,4,31,1,5,34,12,13,14,6,36/E:(1,2,3,4)(7,8)(10,11)(14,15)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:40nC3C3C3C3C3NHHHHHB4NNCHHHCHHHCHHHCHHHCHHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;s12;s31;s31;s31;s34;s34;s36;s37;s37;s37;/rC:-2.0807,.5843,-1.2677;-3.4547,.5186,-1.4676;-4.1999,-.3787,-.7064;-3.5397,-1.1739,.2267;-2.1631,-1.0425,.3642;-1.4532,-.1814,-.3707;-5.281,-.4562,-.8391;-1.4539,1.2677,-1.842;-3.9256,1.162,-2.2118;-4.08,-1.8912,.8457;-1.5655,-1.6215,1.0743;.2949,.1645,.1341;.125,1.2703,1.1182;.6966,-1.1495,.743;-.6511,1.0314,2.3082;-.3307,1.6885,3.1376;-1.7404,1.2188,2.1582;-.5411,-.0086,2.6429;.0157,2.6368,.686;-.9959,2.8978,.2914;.2057,3.3283,1.5264;.7464,2.8757,-.098;.8229,-2.2892,-.1362;1.7794,-2.295,-.6966;.7658,-3.2353,.4349;.0089,-2.3082,-.8782;1.7386,-1.1504,1.7439;1.6281,-2.0043,2.4402;2.7513,-1.2271,1.2968;1.713,-.223,2.3305;1.0337,.5663,-1.2732;.9222,-.2528,-2.0037;.6028,1.4651,-1.7482;2.4873,.8105,-1.0673;2.8187,1.6033,-.3785;3.2798,-.2968,-1.0936;4.6143,-.0911,-.7329;4.6992,.271,.3093;5.1358,-1.0539,-.8146;5.1054,.6417,-1.3985; 0.7787948 0.2988059 0.2921385 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -734.677400612343 -734.677400612 1 0.7538 7.264107177232e+02 -4.316024976629e+03 1.549260080761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572580690 LenY= 1572443349 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. 0.7538 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. 12082 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. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 1.68D+02 3.60D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 1.44D+01 5.59D-01. 120 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 3.86D-01 9.38D-02. 120 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 6.12D-03 1.07D-02. 120 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 6.76D-05 1.07D-03. 120 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 7.25D-07 9.47D-05. 120 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 7.02D-09 5.74D-06. 54 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 5.88D-11 5.00D-07. 4 vectors produced by pass 8 Test12= 3.72D-14 1.00D-09 XBig12= 4.94D-13 4.18D-08. 3 vectors produced by pass 9 Test12= 3.72D-14 1.00D-09 XBig12= 5.04D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 901 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.161 3.322 150.226 8.733 -11.590 143.099 199.140 4.491 170.263 8.262 -18.597 164.835 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 N H H H H H B N N C H H H C H H H C H H H C H H H C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 17 13 1 1 1 -0.00018 0.00019 0.00007 0.00051 0.00107 0.01545 -0.00001 0.00003 -0.00000 0.00005 0.00007 0.05397 -0.00230 -0.00248 -0.00002 0.00012 0.00013 -0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00136 -0.00000 -0.00001 -0.00000 -0.00009 0.00017 0.00008 0.00009 -0.02940 0.00319 0.00886 0.27548 -0.00438 0.06129 -0.00321 0.00190 -0.00042 0.00199 -0.19977 0.21066 0.08413 0.57302 1.20440 4.99235 -0.03206 0.11500 -0.01212 0.20403 0.30932 77.41528 -0.74223 -0.80019 -0.02289 0.53781 0.60110 -0.00242 0.03925 -0.12150 -0.16393 -0.03585 1.52535 -0.02093 -0.04476 -0.01938 -0.10406 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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 29.9352 52.9026 60.7038 69.4796 84.2935 92.3630 108.9632 121.6071 152.1099 172.8353 181.4839 187.6918 205.3432 208.8504 221.5762 237.1683 249.9955 258.1370 287.3775 294.6600 332.1438 363.5974 382.1165 401.7503 418.0012 453.7502 484.1522 488.5534 524.6254 589.8989 620.9660 658.9227 669.8741 701.1978 727.1198 781.1481 793.0025 910.5350 942.8069 994.2749 999.4414 1012.7343 1041.3207 1043.6596 1053.4191 1061.8614 1074.7775 1092.6265 1094.5640 1099.2729 1108.2509 1115.6719 1121.2264 1126.2437 1129.6205 1168.2654 1177.9005 1180.9176 1183.0688 1185.1961 1212.8461 1222.4638 1232.5406 1267.9560 1295.6820 1313.6142 1340.1906 1344.9883 1359.1936 1364.1897 1414.5895 1430.3708 1433.5924 1443.4803 1456.8531 1460.6485 1465.0389 1469.8342 1475.6954 1480.5623 1483.8745 1487.2485 1490.4642 1497.5839 1498.9989 1499.7973 1512.3740 1517.6969 1523.1804 1675.2595 1701.1687 2900.8787 2917.6372 2974.4141 2983.8352 3000.4085 3028.0451 3037.7866 3039.4648 3045.8838 3047.4550 3077.2379 3099.1979 3108.7671 3114.7678 3155.8165 3156.4928 3161.5533 3163.9354 3210.2302 3219.0475 3236.1869 3240.9638 3250.6756 3.5013 3.4215 3.5963 2.7616 3.7470 2.5832 2.9846 3.5111 2.7506 1.9122 2.1353 1.8235 1.5937 1.8448 1.7841 1.5034 1.3527 1.6173 2.7183 1.9397 2.7105 2.8201 2.7416 2.2438 2.7293 2.6303 2.7896 2.9074 3.1417 2.2511 5.2717 4.5491 6.3210 2.2865 1.5843 1.9922 1.8854 1.2459 2.7371 2.4224 1.5914 2.1596 1.5863 3.6435 1.9302 2.1884 2.0242 1.3697 1.3261 1.5970 1.6444 2.1083 2.5160 1.3006 1.3088 1.1100 1.4109 1.2921 1.2986 1.4217 1.5713 1.4927 1.5207 5.3329 5.1510 2.5867 2.7629 2.8631 1.7783 2.8453 1.2886 1.1670 1.1952 1.2316 1.0690 1.1229 1.0937 1.0416 1.1168 1.0809 1.0959 1.0565 1.0492 1.4055 1.5099 1.3545 1.1131 1.1238 2.0750 6.8927 5.9972 1.0614 1.0613 1.0408 1.0405 1.0364 1.1010 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Gaussian 16 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C12H23BN3O)] 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 0 212.95889999999997 AuxInfo=1/0/N:15,19,23,27,37,3,2,4,31,1,5,34,12,13,14,6,36/E:(1,2,3,4)(7,8)(10,11)(14,15)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:40nC3C3C3C3C3NHHHHHB4NNCHHHCHHHCHHHCHHHCHHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;s12;s31;s31;s31;s34;s34;s36;s37;s37;s37;/rC:1.963,-.7809,-1.2638;3.3373,-.7728,-1.4716;4.1122,.1621,-.7894;3.48,1.0514,.0758;2.1009,.9729,.2269;1.3625,.075,-.4323;5.1945,.1962,-.9305;1.3137,-1.4907,-1.7778;3.7856,-1.4896,-2.1606;4.0441,1.8014,.6316;1.5239,1.6263,.8876;-.3926,-.1756,.1035;-.2506,-1.2003,1.1759;-.7527,1.1959,.6018;.5377,-.8864,2.3401;.202,-1.4624,3.222;1.6203,-1.118,2.2038;.4599,.1806,2.5873;-.1836,-2.6006,.8587;.818,-2.9235,.485;-.3899,-3.214,1.7542;-.9247,-2.8821,.099;-.8496,2.2617,-.3689;-1.808,2.2493,-.9258;-.7619,3.2499,.1213;-.0388,2.1947,-1.1118;-1.7894,1.3108,1.6015;-1.6507,2.2161,2.2241;-2.8016,1.3801,1.1519;-1.7884,.4351,2.2632;-1.1496,-.6709,-1.2638;-1.0174,.0809,-2.0602;-.7475,-1.6185,-1.6632;-2.6087,-.8539,-1.035;-2.96,-1.5764,-.2818;-3.3684,.2704,-1.1516;-4.7067,.1351,-.772;-4.7973,-.1363,.2968;-5.2,1.1029,-.9325;-5.2223,-.6355,-1.3732; chk=80_p_OMe_2.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 14 1 1 1 1 1 11 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "80_p_OMe_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 957 A 849 A 849 1258 957 65 64 1305.7144425235 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 -0.0376649903 0.000000 1.389963 0.000000 2.394427 1.392798 0.000000 2.730023 2.396328 1.392457 0.000000 2.305813 2.731463 2.394855 1.389588 0.000000 1.335955 2.387306 2.774195 2.386510 1.336350 0.000000 3.392390 2.163523 1.092005 2.164106 3.393083 3.866200 0.000000 1.090709 2.168939 3.397114 3.819811 3.272238 2.065047 4.315588 0.000000 2.151357 1.090624 2.171413 3.398726 3.821245 3.362579 2.517947 2.501388 0.000000 3.819917 3.398456 2.170503 1.090717 2.150894 3.362053 2.517971 4.909010 4.323638 0.000000 3.258220 3.822317 3.413997 2.194541 1.093846 2.043163 4.338661 4.106617 4.910775 2.539227 0.000000 2.790127 4.092670 4.604824 4.062451 2.748056 1.852049 5.694127 2.860090 4.930528 4.885886 2.744951 0.000000 3.320875 4.479420 4.975198 4.494243 3.339635 2.610501 6.003041 3.354919 5.244710 5.267941 3.349931 1.490022 0.000000 3.842273 4.990280 5.164400 4.267716 2.886744 2.607550 6.222241 4.141253 5.953033 4.834968 2.334485 1.502973 2.514634 0.000000 3.876973 4.730720 4.865172 4.188010 3.219679 3.048058 5.792625 4.233727 5.582937 4.736851 3.065321 2.524515 1.440669 3.003795 0.000000 4.867067 5.686443 5.832667 5.192661 4.302057 4.130897 6.702203 5.121972 6.466500 5.667841 4.091161 3.425585 2.111938 3.852755 1.105574 0.000000 3.500786 4.071322 4.099643 3.562736 2.917349 2.904942 4.932093 4.010751 4.886179 4.107173 3.045141 3.057983 2.136348 3.681243 1.115464 1.779632 0.000000 4.244377 5.065850 4.974046 4.023294 2.981968 3.153315 5.898399 4.751433 6.032596 4.392918 2.472069 2.650090 2.098578 2.538399 1.098021 1.780193 1.783216 0.000000 3.524839 4.600877 5.366814 5.231856 4.288129 3.349038 6.320404 3.228753 5.109342 6.107589 4.558882 2.548445 1.437311 3.847474 2.377696 2.651283 2.694778 3.337270 0.000000 2.993304 3.847107 4.690018 4.801375 4.110218 3.182576 5.557830 2.723685 4.226308 5.723047 4.621794 3.026836 2.142090 4.410173 2.769446 3.163142 2.618789 3.766075 1.116773 0.000000 4.534799 5.500634 6.175467 5.998887 5.105533 4.320750 7.072646 4.283294 5.977797 6.787793 5.276552 3.457782 2.099652 4.572325 2.573199 2.360637 2.938789 3.597139 1.104826 1.776063 0.000000 3.822492 5.008092 5.952058 5.905484 4.902207 3.775999 6.926821 3.235551 5.406688 6.848943 5.190716 2.758294 2.107702 4.112437 3.338296 3.610833 3.744310 4.182000 1.098022 1.785458 1.770825 0.000000 4.238996 5.287221 5.404101 4.517523 3.274352 3.111060 6.411912 4.554731 6.226357 5.016098 2.759681 2.524427 3.838100 1.444895 4.378833 5.279222 4.913423 3.845133 5.058951 5.513284 5.890848 5.165622 0.000000 4.849428 5.992151 6.278845 5.513751 4.270533 3.875921 7.297301 4.945564 6.840520 6.072381 3.844214 2.990470 4.329211 2.134662 5.099107 5.917866 5.734647 4.665251 5.417042 5.970211 6.248199 5.306715 1.108552 0.000000 5.058781 5.960182 5.841317 4.778049 3.659493 3.859954 6.775733 5.512560 6.953424 5.045487 2.906587 3.445436 4.601982 2.109521 4.870457 5.722770 5.393555 4.122469 5.925103 6.382720 6.677302 6.134211 1.106555 1.786596 0.000000 3.589541 4.509355 4.633167 3.885813 2.804136 2.630281 5.604856 3.981895 5.412988 4.456950 2.600480 2.687146 4.099365 2.108011 4.662769 5.675817 4.971912 4.241297 5.186451 5.429535 6.131164 5.293891 1.101680 1.779831 1.776726 0.000000 5.163923 6.330013 6.470300 5.492002 4.139860 3.949388 7.511888 5.375646 7.285380 5.933913 3.404001 2.530749 2.975729 1.444808 3.284644 3.779269 4.229441 2.703467 4.292985 5.096532 4.738737 4.537165 2.381197 2.695943 2.647034 3.347824 0.000000 5.848587 6.889967 6.819839 5.682926 4.428176 4.551824 7.803045 6.208280 7.906364 5.927762 3.494547 3.435099 3.838075 2.116381 3.798417 4.237928 4.670738 2.954621 5.217006 5.961041 5.594266 5.570863 2.714294 3.153934 2.506050 3.704924 1.107402 0.000000 5.762556 7.014570 7.283707 6.381589 5.005592 4.642414 8.347180 5.810356 7.911956 6.878357 4.340538 3.053313 3.628608 2.129446 4.207149 4.624650 5.186571 3.759904 4.773478 5.662801 5.223476 4.774701 2.626858 2.461520 2.952683 3.663435 1.109726 1.781315 0.000000 5.290722 6.456078 6.649038 5.737671 4.422960 4.162106 7.682295 5.446240 7.371858 6.208606 3.779229 2.643043 2.494348 2.100425 2.676400 2.912344 3.746334 2.285777 3.709943 4.608223 3.940899 4.053857 3.338568 3.668938 3.683001 4.189034 1.097598 1.786718 1.776157 0.000000 3.114511 4.492859 5.348361 5.117984 3.935679 2.749200 6.411712 2.646470 5.082352 6.056332 4.129541 1.639446 2.653348 2.668855 3.985156 4.751380 4.460541 4.259864 3.026823 3.464583 4.018979 2.607098 3.080810 3.012548 4.176333 3.077188 3.542145 4.555356 3.573731 3.751177 0.000000 3.203104 4.476523 5.285304 5.072583 3.968636 2.883393 6.314860 2.825561 5.054262 5.985409 4.187593 2.266654 3.563925 2.898155 4.766213 5.636536 5.155263 4.877663 4.050385 4.344279 5.079297 3.667422 2.764901 2.571738 3.855749 2.515075 3.939133 4.828558 3.897258 4.405879 1.103158 0.000000 2.864988 4.175886 5.248905 5.293820 4.289653 2.972434 6.256015 2.068348 4.562162 6.318363 4.711138 2.308498 2.912430 3.612601 4.267859 4.979109 4.561949 4.770922 2.764545 2.961181 3.788421 2.175671 4.091684 4.077757 5.185181 3.917558 4.508328 5.534517 4.597364 4.551682 1.104102 1.765880 0.000000 4.577982 5.962558 6.801651 6.475802 5.206670 4.122622 7.874198 4.042534 6.523630 7.354433 5.189020 2.582097 3.250910 3.213296 4.614370 5.137370 5.333321 4.858780 3.538094 4.282010 4.274634 2.869710 3.639408 3.206641 4.646364 3.988031 3.508358 4.578687 3.132196 3.634958 1.488222 2.111121 2.107860 0.000000 5.082643 6.458927 7.300408 6.964707 5.689502 4.629644 8.370117 4.528758 7.002898 7.829532 5.632980 2.949962 3.099509 3.652205 4.425461 4.721015 5.231445 4.797392 3.171432 4.083596 3.664981 2.447860 4.380997 4.046942 5.318616 4.841922 3.640544 4.730455 3.289669 3.449103 2.249870 3.111749 2.608657 1.101294 0.000000 5.435235 6.793941 7.490133 7.001224 5.683907 4.789212 8.566072 5.041389 7.436091 7.776191 5.470948 3.260306 4.159413 3.282185 5.365456 5.905856 6.170407 5.351973 4.735712 5.514096 5.427327 4.180168 3.304917 2.530137 4.158283 3.845899 3.339964 4.258114 2.618928 3.766254 2.412878 2.527551 3.270882 1.361929 2.081880 0.000000 6.750279 8.125307 8.818965 8.281362 6.931325 6.078970 9.902675 6.316660 8.757136 9.017971 6.618044 4.413015 5.043254 4.318199 6.183286 6.526871 7.103340 6.162907 5.531899 6.438755 6.019371 4.915852 4.422966 3.591051 5.105025 5.113424 3.940390 4.758841 2.980095 4.221302 3.680349 3.908098 4.420925 2.334339 2.494148 1.397677 0.000000 6.967975 8.348918 8.980403 8.365008 6.987150 6.206338 10.072372 6.594110 9.029743 9.057444 6.588881 4.409101 4.751513 4.269255 5.761940 5.942070 6.766543 5.743273 5.260632 6.271761 5.569610 4.751302 4.666744 4.015157 5.270829 5.482834 3.583840 4.376026 2.648334 3.639621 4.003400 4.459825 4.736988 2.660591 2.405060 2.074878 1.106483 0.000000 7.413963 8.757553 9.360664 8.738512 7.393498 6.661244 10.433949 7.061808 9.432387 9.401476 6.985492 5.081209 5.852001 4.705420 6.898425 7.281625 7.828484 6.728599 6.487526 7.378125 6.999279 5.934777 4.537254 3.580444 5.041476 5.278471 4.253982 4.878604 3.189620 4.722009 4.434197 4.450840 5.269168 3.248746 3.552408 2.023784 1.097998 1.791364 0.000000 7.187586 8.561274 9.386649 8.981929 7.666551 6.689460 10.459294 6.604072 9.082467 9.788965 7.465783 5.071286 5.615531 5.218406 6.857804 7.157018 7.736238 6.974196 5.850747 6.721061 6.307210 5.067880 5.340715 4.492123 6.101205 5.911616 4.941859 5.816250 4.037170 5.114855 4.074338 4.320401 4.590603 2.644429 2.682249 2.075250 1.105045 1.794121 1.793524 0.000000 C12H23BN3O(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 0 212.95889999999997 AuxInfo=1/0/N:15,19,23,27,37,3,2,4,31,1,5,34,12,13,14,6,36/E:(1,2,3,4)(7,8)(10,11)(14,15)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:40nC3C3C3C3C3NHHHHHB4NNCHHHCHHHCHHHCHHHCHHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;s12;s31;s31;s31;s34;s34;s36;s37;s37;s37;/rC:-2.0807,.5843,-1.2677;-3.4547,.5186,-1.4676;-4.1999,-.3787,-.7064;-3.5397,-1.1739,.2267;-2.1631,-1.0425,.3642;-1.4532,-.1814,-.3707;-5.281,-.4562,-.8391;-1.4539,1.2677,-1.842;-3.9256,1.162,-2.2118;-4.08,-1.8912,.8457;-1.5655,-1.6215,1.0743;.2949,.1645,.1341;.125,1.2703,1.1182;.6966,-1.1495,.743;-.6511,1.0314,2.3082;-.3307,1.6885,3.1376;-1.7404,1.2188,2.1582;-.5411,-.0086,2.6429;.0157,2.6368,.686;-.9959,2.8978,.2914;.2057,3.3283,1.5264;.7464,2.8757,-.098;.8229,-2.2892,-.1362;1.7794,-2.295,-.6966;.7658,-3.2353,.4349;.0089,-2.3082,-.8782;1.7386,-1.1504,1.7439;1.6281,-2.0043,2.4402;2.7513,-1.2271,1.2968;1.713,-.223,2.3305;1.0337,.5663,-1.2732;.9222,-.2528,-2.0037;.6028,1.4651,-1.7482;2.4873,.8105,-1.0673;2.8187,1.6033,-.3785;3.2798,-.2968,-1.0936;4.6143,-.0911,-.7329;4.6992,.271,.3093;5.1358,-1.0539,-.8146;5.1054,.6417,-1.3985; 0.7787948 0.2988059 0.2921385 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 947 947 947 947 947 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -735.094218289227 -735.280365520610 -0.186147231382 -735.473226872219 -0.192861351609 -735.473500238998 -0.000273366779 -735.473551854744 -0.000051615746 -735.473564258709 -0.000012403966 -735.473565058527 -0.000000799817 -735.473565201886 -0.000000143359 -735.473565239269 -0.000000037383 -735.473565245470 -0.000000006201 -735.473565246490 -0.000000001020 -735.473565246575 -0.000000000085 -735.473565246627 -0.000000000052 -735.473565246612 0.000000000015 -735.473565247 14 0.7543 7.313166768487e+02 -4.322302254587e+03 1.549835234958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571011576 LenY= 1570094770 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. 0.7543 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 N H H H H H B N N C H H H C H H H C H H H C H H H C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 17 13 1 1 1 -0.00010 0.00018 0.00001 0.00042 0.00080 0.01309 -0.00001 0.00003 -0.00000 0.00005 0.00006 0.04251 -0.00180 -0.00163 -0.00006 0.00014 0.00016 0.00000 -0.00006 -0.00003 -0.00004 -0.00001 0.00112 -0.00001 -0.00002 -0.00001 -0.00007 0.00022 0.00008 0.00010 -0.02250 0.00341 0.00945 0.14707 -0.00414 0.02866 -0.00196 0.00179 -0.00044 0.00184 -0.11442 0.20100 0.01189 0.47631 0.89695 4.23062 -0.02993 0.13776 -0.01710 0.24233 0.26974 60.97081 -0.58124 -0.52579 -0.07236 0.63122 0.72601 0.00211 -0.06509 -0.11222 -0.17273 -0.05554 1.25920 -0.04660 -0.07133 -0.03705 -0.08036 0.99769 0.34451 0.43507 -25.29609 15.22556 42.23441 165.33087 -18.49929 -17.37490 -2.20575 8.01445 -1.95304 8.23337 -0.04083 0.07172 0.00424 0.16996 0.32005 1.50959 -0.01068 0.04915 -0.00610 0.08647 0.09625 21.75590 -0.20740 -0.18761 -0.02582 0.22524 0.25906 0.00075 -0.02323 -0.04004 -0.06163 -0.01982 0.44931 -0.01663 -0.02545 -0.01322 -0.02867 0.35600 0.12293 0.15525 -9.02627 5.43286 15.07029 58.99416 -6.60101 -6.19979 -0.78707 2.85975 -0.69689 2.93787 -0.03817 0.06705 0.00397 0.15888 0.29919 1.41118 -0.00999 0.04595 -0.00570 0.08083 0.08997 20.33767 -0.19388 -0.17538 -0.02414 0.21055 0.24217 0.00070 -0.02171 -0.03743 -0.05762 -0.01852 0.42002 -0.01554 -0.02379 -0.01236 -0.02680 0.33279 0.11492 0.14512 -8.43787 5.07870 14.08788 55.14844 -6.17070 -5.79564 -0.73576 2.67333 -0.65146 2.74636 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 0.002970 0.001743 0.000764 0.001635 0.000804 0.014039 0.000648 0.003984 0.001034 0.000563 0.000650 -0.014156 0.008753 -0.000648 0.000354 -0.000216 0.000744 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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 0.000714 0.000150 0.000156 0.000156 0.002311 0.008800 0.000168 -0.000865 -0.000106 0.000416 0.001222 0.004449 0.000131 0.001921 -0.000143 -0.000280 -0.000227 0.000359 -0.002246 -0.002069 -0.001417 -0.005706 0.003131 0.003095 0.001250 0.002781 0.000216 0.000468 -0.000574 0.000483 0.022189 0.010659 -0.008730 0.167980 0.038950 0.089262 -0.005485 -0.001808 -0.006528 -0.001228 0.001040 0.000282 -0.000166 -0.000552 -0.000987 0.005506 0.000004 0.001107 0.000310 -0.000291 -0.001053 -0.017149 0.001708 -0.001550 -0.002266 -0.001319 -0.001469 -0.001697 -0.002920 -0.001312 -0.001493 -0.003167 -0.000743 -0.000496 -0.000501 -0.000183 -0.001334 -0.000667 -0.000228 -0.001426 -0.027987 0.006760 0.006510 -0.362150 0.006778 -0.182863 0.009007 0.008524 0.001518 -0.000182 0.000265 -0.000150 0.000355 -0.000250 -0.001192 0.001575 0.000014 -0.000613 -0.000058 -0.000148 -0.000925 -0.012759 0.001431 -0.002709 0.000192 0.000521 0.000284 -0.000489 0.001604 0.000826 0.001845 0.003450 -0.001652 -0.001145 -0.001195 -0.000058 -0.003965 -0.002025 -0.005861 -0.001988 -0.017675 0.004895 -0.001708 -0.519129 0.032017 -0.368382 -0.001713 -0.001267 -0.001525 -0.000102 -0.165 -0.2662 0.9497 -0.2076 0.9507 0.2304 0.9642 0.1591 0.2121 -0.0019 -0.0015 0.0033 -0.25 -0.195 0.445 -0.089 -0.07 0.159 -0.083 -0.065 0.148 1 C 13 -0.1051 0.764 0.6366 -0.0481 -0.6433 0.7641 0.9933 0.0496 0.1044 -0.0011 -7.0E-4 0.0018 -0.142 -0.097 0.239 -0.051 -0.035 0.085 -0.047 -0.032 0.08 2 C 13 -0.1355 0.8574 -0.4966 0.0848 0.5094 0.8564 0.9872 0.0739 -0.1417 -8.0E-4 0.0 8.0E-4 -0.111 0.004 0.107 -0.04 0.001 0.038 -0.037 0.001 0.036 3 C 13 0.1299 0.5751 0.8077 -0.1875 0.8142 -0.5495 0.9736 0.08 -0.2136 -0.0011 -7.0E-4 0.0018 -0.149 -0.089 0.237 -0.053 -0.032 0.085 -0.05 -0.03 0.079 4 C 13 0.113 0.2561 0.96 0.7466 -0.6594 0.088 0.6555 0.7068 -0.2657 -0.0023 -0.0014 0.0037 -0.314 -0.182 0.496 -0.112 -0.065 0.177 -0.105 -0.061 0.165 5 C 13 -0.3935 0.8473 0.3567 -0.0612 -0.4112 0.9095 0.9173 0.3361 0.2137 -0.0099 -0.0086 0.0185 -0.382 -0.334 0.715 -0.136 -0.119 0.255 -0.127 -0.111 0.239 6 N 14 -0.1506 0.9113 -0.3833 -0.0695 0.377 0.9236 0.9862 0.1657 0.0066 -4.0E-4 -3.0E-4 7.0E-4 -0.191 -0.17 0.361 -0.068 -0.061 0.129 -0.064 -0.057 0.12 7 H 1 0.0388 0.8878 0.4587 -0.2389 -0.4375 0.8669 0.9703 -0.1432 0.1951 -0.0027 -0.0016 0.0043 -1.449 -0.863 2.313 -0.517 -0.308 0.825 -0.483 -0.288 0.771 8 H 1 -0.0814 0.7317 0.6768 -0.1884 -0.6781 0.7104 0.9787 -0.0697 0.1931 -6.0E-4 -5.0E-4 0.0011 -0.313 -0.275 0.588 -0.112 -0.098 0.21 -0.105 -0.092 0.196 9 H 1 0.0538 0.4823 0.8744 -0.4668 0.7862 -0.4049 0.8827 0.3863 -0.2674 -4.0E-4 -4.0E-4 8.0E-4 -0.236 -0.209 0.445 -0.084 -0.074 0.159 -0.079 -0.07 0.148 10 H 1 0.065 0.5908 0.8042 0.7005 -0.601 0.3849 0.7107 0.5383 -0.4529 -0.0013 -0.001 0.0022 -0.678 -0.521 1.199 -0.242 -0.186 0.428 -0.226 -0.174 0.4 11 H 1 -0.1518 0.9744 0.166 0.9437 0.093 0.3174 -0.2938 -0.2049 0.9336 -0.024 -0.0195 0.0434 -4.101 -3.336 7.437 -1.463 -1.19 2.654 -1.368 -1.113 2.481 12 B 11 0.0085 0.9865 -0.1633 -0.1869 0.162 0.9689 0.9824 0.0223 0.1857 -0.0089 -2.0E-4 0.0091 -0.342 -0.008 0.35 -0.122 -0.003 0.125 -0.114 -0.003 0.117 13 N 14 -0.4298 0.7959 0.4263 0.7866 0.0982 0.6096 -0.4433 -0.5973 0.6683 -0.0027 -0.0016 0.0043 -0.103 -0.062 0.165 -0.037 -0.022 0.059 -0.034 -0.021 0.055 14 N 14 0.7308 -0.2552 0.633 0.2282 0.9654 0.1258 -0.6433 0.0525 0.7639 -0.0016 -0.0015 0.0031 -0.209 -0.201 0.41 -0.075 -0.072 0.146 -0.07 -0.067 0.137 15 C 13 -0.4125 0.8001 -0.4355 0.7554 0.5677 0.3273 -0.5091 0.194 0.8386 -0.0011 -0.001 0.0021 -0.568 -0.533 1.101 -0.203 -0.19 0.393 -0.189 -0.178 0.367 16 H 1 -0.3708 0.7303 -0.5738 0.5359 0.6728 0.51 0.7585 -0.1184 -0.6408 -0.0011 -9.0E-4 0.002 -0.577 -0.501 1.078 -0.206 -0.179 0.385 -0.193 -0.167 0.36 17 H 1 -0.1694 0.9827 0.0743 0.808 0.0954 0.5814 -0.5643 -0.1585 0.8102 -0.0013 -0.0012 0.0025 -0.717 -0.633 1.35 -0.256 -0.226 0.482 -0.239 -0.211 0.45 18 H 1 0.647 0.0608 0.7601 0.3985 0.8229 -0.405 0.65 -0.565 -0.5082 -0.0033 -0.0013 0.0046 -0.441 -0.176 0.616 -0.157 -0.063 0.22 -0.147 -0.059 0.206 19 C 13 0.4546 0.1264 0.8817 0.4394 0.8292 -0.3455 0.7748 -0.5444 -0.3214 -0.0018 -0.0015 0.0033 -0.954 -0.823 1.777 -0.34 -0.294 0.634 -0.318 -0.275 0.593 20 H 1 0.477 -0.3968 0.7842 0.7274 0.6791 -0.0989 -0.4933 0.6176 0.6125 -0.0017 -0.0015 0.0032 -0.9 -0.817 1.717 -0.321 -0.291 0.613 -0.3 -0.272 0.573 21 H 1 0.6489 0.1569 0.7445 0.4725 0.6839 -0.5559 -0.5964 0.7125 0.3697 -0.0048 -0.0043 0.009 -2.538 -2.282 4.821 -0.906 -0.814 1.72 -0.847 -0.761 1.608 22 H 1 -0.0338 0.2545 0.9665 0.8927 -0.4271 0.1437 0.4494 0.8676 -0.2128 -0.0031 -0.0024 0.0056 -0.421 -0.327 0.748 -0.15 -0.117 0.267 -0.141 -0.109 0.25 23 C 13 0.1196 0.0743 0.99 0.9398 -0.33 -0.0888 0.3201 0.9411 -0.1093 -0.0042 -0.0031 0.0073 -2.241 -1.629 3.871 -0.8 -0.581 1.381 -0.748 -0.543 1.291 24 H 1 0.1204 0.3064 0.9443 0.9228 -0.3853 0.0073 0.3661 0.8705 -0.3291 -0.0015 -0.0012 0.0027 -0.781 -0.662 1.444 -0.279 -0.236 0.515 -0.261 -0.221 0.482 25 H 1 0.2106 -0.1167 0.9706 0.7972 -0.5542 -0.2396 0.5659 0.8242 -0.0236 -0.0023 -0.0018 0.0041 -1.235 -0.966 2.201 -0.441 -0.345 0.785 -0.412 -0.322 0.734 26 H 1 0.3778 0.7057 0.5994 0.9102 -0.4016 -0.1009 -0.1695 -0.5837 0.7941 -0.0035 -0.0017 0.0052 -0.469 -0.232 0.7 -0.167 -0.083 0.25 -0.156 -0.077 0.234 27 C 13 0.2293 0.7384 0.6342 0.9528 -0.3034 0.0087 -0.1989 -0.6023 0.7731 -0.0015 -0.0013 0.0028 -0.806 -0.708 1.514 -0.288 -0.253 0.54 -0.269 -0.236 0.505 28 H 1 0.7029 0.5761 0.4172 0.7112 -0.5585 -0.427 0.013 -0.5969 0.8022 -0.0047 -0.0035 0.0082 -2.495 -1.858 4.353 -0.89 -0.663 1.553 -0.832 -0.62 1.452 29 H 1 -0.2732 0.9384 0.2116 0.9405 0.2144 0.2635 -0.2019 -0.2711 0.9411 -0.0027 -0.0024 0.0051 -1.444 -1.302 2.746 -0.515 -0.465 0.98 -0.482 -0.434 0.916 30 H 1 -0.1926 0.9109 0.3649 0.6178 -0.1764 0.7663 0.7624 0.3731 -0.5287 -0.031 -0.0202 0.0512 -4.161 -2.705 6.866 -1.485 -0.965 2.45 -1.388 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0.0193 0.823 -0.1237 0.5544 -0.0065 -0.0058 0.0122 -3.445 -3.076 6.521 -1.229 -1.098 2.327 -1.149 -1.026 2.175 38 H 1 0.3462 0.7752 0.5284 -0.3603 -0.4102 0.8378 0.8662 -0.4805 0.1372 -0.0058 -0.0045 0.0103 -3.112 -2.399 5.51 -1.11 -0.856 1.966 -1.038 -0.8 1.838 39 H 1 PT11110.800S Tue Jul 9 07:38:54 2024 -19.25909 -14.48500 -14.38424 -14.37429 -10.35253 -10.34641 -10.33467 -10.32395 -10.32268 -10.31780 -10.30158 -10.28497 -10.28250 -10.27438 -10.27100 -10.23560 -6.82885 -1.14987 -1.08781 -0.98344 -0.95950 -0.93375 -0.89127 -0.83961 -0.78384 -0.77018 -0.76317 -0.75531 -0.75006 -0.70951 -0.68077 -0.66711 -0.64908 -0.60047 -0.58264 -0.58207 -0.57256 -0.55400 -0.54802 -0.54647 -0.54052 -0.52379 -0.52031 -0.51643 -0.50437 -0.49552 -0.48516 -0.47392 -0.46541 -0.45250 -0.44780 -0.44257 -0.43381 -0.42364 -0.42184 -0.41677 -0.40942 -0.40048 -0.39408 -0.39265 -0.37221 -0.36676 -0.27596 -0.25819 -0.21019 0.00482 0.02608 0.10546 0.11996 0.12929 0.13403 0.14047 0.14512 0.15769 0.16316 0.17198 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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)|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) GINC-NODO02 CECILIA 2024-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-735.4735652 S2=0.754252 S2-1=0. S2A=0.750013 RMSD=3.632e-09 Dipole=1.7756402,-0.0357824,-0.2049515 Quadrupole=10.6541685,-4.4182531,-6.2359154,1.0287399,-4.3576154,2.4239196 PG=C01 [X(C12H23B1N3O1)] 0 1.9630166154 -0.7808994192 -1.2638037391 0 3.3373421119 -0.7728448518 -1.4715551186 0 4.1121908858 0.1620941171 -0.789363756 0 3.4800200718 1.0513853182 0.0757704403 0 2.1009027271 0.9728711443 0.2268506373 0 1.3624538631 0.0750407746 -0.4322591687 0 5.1945027738 0.1961884849 -0.9304805136 0 1.3136900901 -1.4907301375 -1.7777710756 0 3.7856090039 -1.4896018997 -2.1605961828 0 4.0441210337 1.8013562869 0.6316454747 0 1.5238955003 1.6263265744 0.8875757649 0 -0.3926006257 -0.1756232389 0.1034995522 0 -0.2506335219 -1.2003264081 1.1758770339 0 -0.7526906396 1.1958650817 0.601777947 0 0.5377153968 -0.8863886303 2.3401261344 0 0.2019912357 -1.4624480285 3.2220213662 0 1.6203327931 -1.1179520975 2.203827713 0 0.4599367126 0.1806204856 2.5872961339 0 -0.1836208025 -2.6006063771 0.8587187856 0 0.8180077079 -2.9234663878 0.4849760679 0 -0.3899180494 -3.213950016 1.7542025448 0 -0.924742646 -2.8820951478 0.0990115848 0 -0.8495651903 2.2617396547 -0.368917316 0 -1.8080287638 2.2492653754 -0.9257661101 0 -0.7619317308 3.249914261 0.121281593 0 -0.0387840995 2.1947491237 -1.1117798498 0 -1.789409635 1.3108416362 1.6015098605 0 -1.6506610175 2.2161113905 2.2240647035 0 -2.8015894199 1.38014724 1.1518654223 0 -1.7883901718 0.4351398455 2.2632256441 0 -1.149552937 -0.6709399621 -1.2637849271 0 -1.0174156481 0.0808873844 -2.0601846835 0 -0.7475275497 -1.6184984817 -1.663221077 0 -2.6086628971 -0.8538931063 -1.0350267939 0 -2.9599969546 -1.5764404215 -0.281808051 0 -3.3683927389 0.2704149187 -1.1516131125 0 -4.7067162233 0.1351179411 -0.772025942 0 -4.7972866851 -0.1363433622 0.2968103316 0 -5.1999773782 1.1028704307 -0.9324874041 0 -5.2222657072 -0.6355080656 -1.3732491646