Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 2-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 66 67 336 (5D, 7F) def2SVP 93 93 C1[X(C12H14BN6)] C1[X(C12H14BN6)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 238.97959999999995 0 2 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;23,26,30,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;1.3/rA:33nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HNC3HHCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-2.2755,-.0002,1.1679;-3.6604,-.0002,1.2033;-4.3633,0,-.0001;-3.6603,.0002,-1.2034;-2.2754,.0002,-1.1678;-1.6609,-.0003,2.0695;-4.1744,-.0004,2.1644;-5.455,0,-.0001;-4.1742,.0004,-2.1645;-1.6608,.0003,-2.0694;1.9046,.7422,-.0001;1.9046,-.7422,.0001;-.0679,0,0;-1.6136,0,0;.679,1.2184,.0003;.679,-1.2184,-.0002;3.0882,-1.5553,0;3.0882,1.5553,0;4.0535,-2.1959,-.0002;4.0535,2.1959,.0001;-.0796,.0002,-1.1799;-.4869,-.7552,-4.6593;.9512,-.8625,-4.9445;1.2655,-1.8772,-4.8162;1.1388,-.5558,-5.9523;-.9187,.6389,-4.8356;-1.9655,.717,-4.6282;-.374,1.2687,-4.1636;-.7309,.9457,-5.8433;-1.2354,-1.6204,-5.5823;-.9211,-2.6351,-5.454;-2.2822,-1.5423,-5.3747;-1.0478,-1.3137,-6.5901; /usr/local/CompChem/Gaussian/g16/g16 Output=2_p_TMA.log chk=2_p_TMA.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 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 1 14 12 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 1 2 0 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 10 10 11 11 11 12 12 13 13 13 13 17 18 22 22 22 23 23 26 26 26 30 30 30 2 6 14 3 7 4 8 5 9 10 14 27 28 12 15 18 16 17 14 15 16 21 19 20 23 26 30 24 25 27 28 29 31 32 33 1.3853 1.0911 1.3424 1.3936 1.0899 1.3936 1.0917 1.3854 1.0899 1.0911 1.3423 2.6747 2.7659 1.4844 1.3149 1.4359 1.3149 1.4359 1.5457 1.4291 1.4291 1.18 1.1585 1.1585 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 5 5 27 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 23 23 26 22 22 24 22 22 22 27 27 28 10 10 22 22 22 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 22 22 22 23 23 23 26 26 26 26 26 26 27 28 30 30 30 30 30 30 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 27 28 28 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 26 30 30 24 25 25 27 28 29 28 29 29 26 26 31 32 33 32 33 33 122.8157 121.0095 116.1749 118.8235 119.6057 121.5708 119.4173 120.2898 120.2929 118.8221 121.575 119.6028 122.8112 121.0107 116.1781 136.5804 152.5892 37.4188 111.23 124.4906 124.2794 111.23 124.4906 124.2794 121.5081 121.5081 89.4307 116.9839 90.2974 90.2974 120.9168 119.544 119.5392 100.2781 100.2781 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 93.1203 88.2099 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 A58 A59 12 11 12 11 17 18 17 18 19 20 19 20 20 19 20 19 -1 -1 -2 -2 179.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0759 180.0006 180.0001 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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 14 14 4 4 10 10 5 28 5 27 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 21 26 26 30 30 23 23 23 30 30 30 23 23 23 26 26 26 22 28 29 22 27 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 14 14 14 14 27 27 28 28 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 16 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 27 27 27 28 28 28 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 27 28 27 28 1 13 1 13 26 26 26 26 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 12 24 25 24 25 27 28 29 27 28 29 31 32 33 31 32 33 10 10 10 10 10 10 179.9999 0.0 -0.0001 180.0 0.0001 -179.9999 -179.9999 0.0001 0.0001 -179.9999 179.9999 -0.0001 0.0001 179.9999 -179.9999 -0.0001 179.9999 -0.0001 0.0 180.0 22.929 84.7505 -157.071 -95.2495 0.0001 -179.9999 -179.9999 0.0001 168.1445 30.0452 -124.3774 -30.0122 0.0415 -179.9954 -179.9899 -0.0268 -0.0281 -179.9967 -0.0302 -179.9934 -89.9978 90.0022 90.0025 -89.9975 -179.9976 0.0024 -179.9897 0.0101 -90.4751 -179.9864 0.0139 90.499 179.9999 -60.0001 -60.0001 59.9999 179.9889 -60.0111 59.9889 59.9889 179.9889 -60.0111 59.9985 179.9985 -60.0015 179.9985 -60.0015 59.9985 63.4739 -56.5261 -176.5261 -66.311 53.689 173.689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 355 A 336 A 573 355 1239.5383380996 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 55 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00089 0.00124 0.00477 0.00565 0.00746 0.00819 0.01166 0.01359 0.01465 0.01561 0.01613 0.01821 0.02011 0.02129 0.02169 0.02191 0.02204 0.02262 0.02278 0.02416 0.02822 0.02932 0.03746 0.04893 0.04915 0.05068 0.05536 0.05874 0.06040 0.06444 0.06724 0.06830 0.07152 0.07395 0.07421 0.09077 0.13122 0.14657 0.15290 0.15834 0.15928 0.15990 0.16003 0.16025 0.16052 0.16269 0.17354 0.17601 0.19485 0.20773 0.21677 0.22003 0.22094 0.22664 0.23540 0.24165 0.24784 0.24970 0.25346 0.28263 0.29860 0.31740 0.32458 0.33257 0.34617 0.34721 0.34827 0.34832 0.35613 0.35799 0.36662 0.37055 0.37200 0.37223 0.37265 0.37462 0.37990 0.38969 0.39881 0.40158 0.40312 0.43257 0.44052 0.46268 0.48368 0.50171 0.55265 0.59007 0.62036 0.63994 1.28753 1.28781 -2.55975605e-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 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 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 2.61678 2.06211 2.54127 2.63579 2.05992 2.62912 2.06322 2.62148 2.05976 2.06310 2.53646 5.91638 5.04247 2.86324 2.40302 2.73762 2.40413 2.73682 2.99425 2.89217 2.89812 2.31414 2.18502 2.18480 2.61647 2.74156 2.73019 2.06379 2.06206 2.07951 2.07676 2.09265 2.07949 2.07960 2.09405 2.15477 2.11512 2.01324 2.07684 2.08483 2.12149 2.07750 2.10149 2.10419 2.08038 2.12778 2.07499 2.12461 2.11197 2.04650 2.96014 2.71046 0.60488 1.95345 2.15524 2.17410 1.95320 2.16190 2.16774 1.92724 1.93463 1.90510 1.86926 1.91648 1.91089 2.10454 2.08986 2.08846 1.81910 1.81720 2.04006 2.04539 2.00813 2.04697 2.04103 2.09478 1.91426 1.90678 1.95477 1.89030 1.89145 1.90516 1.17869 1.57966 1.92026 1.92119 1.96239 1.88970 1.88092 1.88743 3.12947 3.12272 3.13807 3.14596 -3.12589 0.00965 0.00453 3.14007 -0.00667 3.10744 3.12461 -0.04447 0.00003 3.13764 -3.13537 0.00223 -0.00244 3.13041 -3.14004 -0.00719 3.12610 0.00043 -0.00702 -3.13269 1.04805 -2.43705 -2.10889 0.68919 0.00414 -3.10999 -3.12222 0.04684 -2.70902 0.68268 2.62528 -0.62339 -0.00230 -3.11674 3.11042 -0.00402 -0.08944 3.08139 0.09245 -3.07640 0.44472 -2.72410 2.51337 -0.65545 -1.66370 1.45067 2.24980 0.14167 -1.93178 -2.24637 -0.14293 1.93413 -3.04068 0.56632 -0.55195 3.05505 -2.89219 -0.82276 1.29021 0.88849 2.95792 -1.21230 0.77319 2.85432 -1.32338 -3.00951 -0.92838 1.17710 0.91785 -1.16176 3.05669 -0.61501 1.46931 -2.75788 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00012 -0.00021 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00020 0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 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2.15475 2.11512 2.01327 2.07684 2.08482 2.12151 2.07750 2.10150 2.10418 2.08039 2.12778 2.07499 2.12461 2.11197 2.04650 2.96001 2.71054 0.60491 1.95345 2.15525 2.17410 1.95319 2.16189 2.16776 1.92723 1.93462 1.90510 1.86926 1.91650 1.91090 2.10453 2.08984 2.08849 1.81910 1.81720 2.04005 2.04536 2.00812 2.04696 2.04103 2.09476 1.91426 1.90679 1.95477 1.89032 1.89144 1.90514 1.17869 1.57969 1.92026 1.92119 1.96238 1.88970 1.88092 1.88744 3.12945 3.12270 3.13807 3.14597 -3.12590 0.00965 0.00451 3.14006 -0.00667 3.10744 3.12461 -0.04448 0.00005 3.13766 -3.13537 0.00224 -0.00243 3.13043 -3.14004 -0.00717 3.12609 0.00041 -0.00704 -3.13272 1.04801 -2.43749 -2.10893 0.68876 0.00415 -3.10997 -3.12221 0.04685 -2.70925 0.68268 2.62549 -0.62337 -0.00233 -3.11673 3.11041 -0.00398 -0.08942 3.08139 0.09247 -3.07643 0.44492 -2.72391 2.51355 -0.65527 -1.66351 1.45085 2.24977 0.14166 -1.93180 -2.24636 -0.14295 1.93414 -3.04070 0.56636 -0.55203 3.05504 -2.89229 -0.82283 1.29012 0.88845 2.95791 -1.21233 0.77331 2.85444 -1.32326 -3.00945 -0.92832 1.17717 0.91793 -1.16170 3.05677 -0.61505 1.46927 -2.75792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001198 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.573317e-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 1 1 1 2 2 3 3 4 4 5 5 10 10 11 11 11 12 12 13 13 13 13 17 18 22 22 22 23 23 26 26 26 30 30 30 2 6 14 3 7 4 8 5 9 10 14 27 28 12 15 18 16 17 14 15 16 21 19 20 23 26 30 24 25 27 28 29 31 32 33 1.3847 1.0912 1.3448 1.3948 1.0901 1.3913 1.0918 1.3872 1.09 1.0917 1.3422 3.1308 2.6684 1.5152 1.2716 1.4487 1.2722 1.4483 1.5845 1.5305 1.5336 1.2246 1.1563 1.1561 1.3846 1.4508 1.4448 1.0921 1.0912 1.1004 1.099 1.1074 1.1004 1.1005 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 5 5 27 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 23 23 26 22 22 24 22 22 22 27 27 28 10 10 22 22 22 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 22 22 22 23 23 23 26 26 26 26 26 26 27 28 30 30 30 30 30 30 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 27 28 28 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 26 30 30 24 25 25 27 28 29 28 29 29 26 26 31 32 33 32 33 33 123.4595 121.1874 115.3503 118.9943 119.4522 121.5525 119.0322 120.4063 120.5611 119.1969 121.913 118.8882 121.731 121.0071 117.2559 169.6036 155.2981 34.6569 111.9246 123.4861 124.5668 111.9099 123.8678 124.2026 110.423 110.8461 109.1541 107.1007 109.8065 109.4858 120.581 119.7404 119.6599 104.2268 104.1177 116.8868 117.192 115.0573 117.2827 116.9422 120.0222 109.6793 109.2504 112.0001 108.306 108.372 109.1576 67.5341 90.5078 110.0226 110.0762 112.4364 108.2719 107.7687 108.1418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 A57 A58 12 11 12 17 18 17 19 20 19 20 19 20 -1 -1 -2 179.3053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9184 179.7981 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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 14 14 4 4 10 10 5 28 5 27 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 21 26 26 30 30 23 23 23 30 30 30 23 23 23 26 26 26 22 28 29 22 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 14 14 14 14 27 27 28 28 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 16 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 27 27 27 28 28 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 27 28 27 28 1 13 1 13 26 26 26 26 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 12 24 25 24 25 27 28 29 27 28 29 31 32 33 31 32 33 10 10 10 10 10 -179.1001 0.5531 0.2598 179.913 -0.3822 178.0429 179.0269 -2.5479 0.0019 179.7736 -179.6437 0.1279 -0.1396 179.3594 -179.9109 -0.4119 179.1123 0.0245 -0.402 -179.4897 60.049 -139.6327 -120.8305 39.4878 0.2373 -178.1891 -178.8899 2.6836 -155.2152 39.1146 150.4177 -35.7176 -0.1319 -178.5762 178.214 -0.2303 -5.1247 176.5506 5.297 -176.2649 25.4807 -156.0795 144.0056 -37.5546 -95.3227 83.117 128.9039 8.1169 -110.6828 -128.7077 -8.1895 110.8175 -174.2182 32.4477 -31.6244 175.0416 -165.7104 -47.1406 73.9236 50.9065 169.4763 -69.4596 44.3004 163.5405 -75.824 -172.4324 -53.1923 67.4431 52.5887 -66.5637 175.1356 -35.2374 84.1853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0198578316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.97959999999995 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;23,26,30,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;1.3/rA:33nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HNC3HHCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-2.2755,-.0002,1.1679;-3.6604,-.0002,1.2033;-4.3633,0,-.0001;-3.6603,.0002,-1.2034;-2.2754,.0002,-1.1678;-1.6609,-.0003,2.0695;-4.1744,-.0004,2.1644;-5.455,0,-.0001;-4.1742,.0004,-2.1645;-1.6608,.0003,-2.0694;1.9046,.7422,-.0001;1.9046,-.7422,.0002;-.0679,0,0;-1.6136,0,0;.679,1.2184,.0003;.679,-1.2184,-.0002;3.0882,-1.5553,0;3.0882,1.5553,0;4.0535,-2.1959,-.0002;4.0535,2.1959,.0001;-.0796,.0002,-1.1799;-.4869,-.7552,-4.6593;.9512,-.8625,-4.9445;1.2655,-1.8772,-4.8162;1.1388,-.5558,-5.9523;-.9187,.6389,-4.8356;-1.9655,.717,-4.6282;-.374,1.2687,-4.1636;-.7309,.9457,-5.8433;-1.2354,-1.6204,-5.5823;-.9211,-2.6352,-5.454;-2.2822,-1.5423,-5.3747;-1.0478,-1.3137,-6.5901; 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4.602653 2.894799 5.748677 4.380447 4.588822 4.768999 5.888631 3.482691 4.501202 6.987439 4.924264 8.017418 4.817342 1.450773 2.416314 3.401984 2.631110 0.000000 6.344171 6.945172 6.366217 5.006297 4.209247 7.044468 8.033315 7.124100 4.765367 3.130814 6.241045 4.954170 4.843076 5.033721 6.248167 3.950312 5.207380 7.538247 5.685442 8.600723 4.800706 2.095454 3.326974 4.204696 3.624927 1.100430 0.000000 5.531135 6.335556 6.010380 4.760762 3.688527 6.088615 7.399147 6.901686 4.814271 2.668360 4.714882 3.318541 3.745133 4.204232 4.946922 2.494900 3.469889 5.929362 3.995529 6.954002 4.029575 2.088969 2.609282 3.669659 2.362993 1.098972 1.782799 0.000000 7.073823 7.690772 7.120678 5.779104 5.001046 7.735552 8.767083 7.859508 5.510640 3.949484 6.402364 4.943345 5.513769 5.776681 6.708715 4.251716 4.742960 7.523463 4.907891 8.478022 5.782493 2.129482 2.843552 3.811118 3.052210 1.107381 1.790364 1.797992 0.000000 6.444194 6.555948 5.562117 4.223579 4.135341 7.386913 7.591401 5.998124 3.504049 3.350686 7.371413 6.197879 5.878971 5.369721 7.248702 5.160111 6.514500 8.675248 6.986604 9.737556 6.192930 1.444753 2.415075 2.635972 3.396472 2.442841 2.645160 3.367496 2.821720 0.000000 6.237793 6.125778 4.994195 3.764472 4.028368 7.248800 7.100383 5.269038 2.881344 3.498433 7.666926 6.628990 6.116149 5.333192 7.436591 5.580920 7.061521 8.969227 7.599103 10.030839 6.519562 2.094499 2.605071 2.359587 3.665468 3.379943 3.627950 4.164634 3.827532 1.100420 0.000000 6.663485 6.787351 5.791042 4.444187 4.338920 7.604020 7.827713 6.224109 3.716321 3.528535 7.716526 6.573813 6.036102 5.570536 7.498510 5.445580 6.982532 9.079044 7.507363 10.177182 6.133964 2.095210 3.324871 3.622344 4.198010 2.665814 2.391199 3.620516 3.150289 1.100478 1.783628 0.000000 7.443668 7.570341 6.573655 5.260851 5.159283 8.362500 8.596198 6.967985 4.520668 4.341797 8.070756 6.797783 6.759766 6.352262 8.079809 5.871986 6.899387 9.306058 7.203308 10.322190 7.106159 2.130092 2.863548 3.079822 3.828595 2.811485 3.099360 3.824719 2.745464 1.108124 1.784132 1.788408 0.000000 C12H14BN6(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 0 238.97959999999995 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;23,26,30,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;1.3/rA:33nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HNC3HHCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-.098,-2.9007,.0868;-1.1118,-3.689,-.4311;-2.3872,-3.1427,-.5739;-2.6028,-1.8224,-.1919;-1.5461,-1.0857,.323;.9281,-3.2487,.2165;-.8958,-4.717,-.7225;-3.2027,-3.7424,-.9831;-3.5776,-1.3452,-.2925;-1.6653,-.0426,.6223;2.8136,-.2709,.1911;1.924,.9556,.2022;.8484,-.771,1.0877;-.3253,-1.6277,.4559;2.2067,-1.3015,.6231;.7584,.6927,.6388;2.3437,2.2611,-.2635;4.179,-.2637,-.293;2.6901,3.2973,-.642;5.2651,-.2378,-.6883;.7758,-.829,2.3088;-2.7274,1.9537,-.0671;-2.1643,1.7009,-1.3065;-2.7589,1.1245,-2.0184;-1.0746,1.6754,-1.3584;-1.9873,2.8271,.824;-2.3935,2.7467,1.8436;-.9342,2.5139,.8463;-2.0446,3.887,.5081;-4.1639,2.098,-.0117;-4.645,1.3119,-.6129;-4.5136,2.0004,1.0272;-4.5058,3.0778,-.4003; 0.4320895 0.2798245 0.1818371 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= 353 353 353 353 353 MxSgAt= 33 MxSgA2= 33. 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= 353 353 353 353 353 MxSgAt= 33 MxSgA2= 33. 1 0.7534 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 C C C C C H H H H H C C B N N N C C N N H N C H H C H H H C H H H 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 13 14 14 1 14 13 1 1 13 1 1 1 13 1 1 1 -0.00000 0.00000 0.00000 -0.00000 0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.07401 0.50221 -0.00664 0.00333 0.00166 0.00101 -0.00019 0.00137 0.07407 0.00095 0.00252 -0.00074 -0.00154 0.00396 0.00073 -0.00250 0.18937 0.00339 -0.00008 0.00018 -0.00020 -0.03216 0.00064 -0.00029 0.00079 0.00299 0.00259 0.00216 -0.00255 -0.00293 -0.00081 -0.00052 0.27189 23.91252 564.58463 -29.67948 14.87515 1.86757 4.51187 -0.86047 6.12234 83.26379 4.25134 11.28224 -3.29824 -0.00055 0.00141 0.00026 -0.00089 0.06757 0.00121 -0.00003 0.00006 -0.00007 -0.01148 0.00023 -0.00010 0.00028 0.00107 0.00092 0.00077 -0.00091 -0.00104 -0.00029 -0.00018 0.09702 8.53258 201.45784 -10.59038 5.30782 0.66640 1.60995 -0.30704 2.18460 29.71059 1.51698 4.02578 -1.17689 -0.00051 0.00132 0.00025 -0.00083 0.06317 0.00113 -0.00003 0.00006 -0.00007 -0.01073 0.00021 -0.00010 0.00026 0.00100 0.00086 0.00072 -0.00085 -0.00098 -0.00027 -0.00017 0.09069 7.97636 188.32516 -9.90001 4.96182 0.62296 1.50500 -0.28702 2.04219 27.77381 1.41809 3.76335 -1.10017 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 -0.000430 -0.000250 -0.000155 -0.000155 -0.000783 -0.000360 -0.000175 -0.000045 0.000204 -0.001448 -0.000294 -0.000310 -0.001114 -0.000814 -0.000852 -0.001043 0.000338 0.000229 0.000516 0.000363 -0.002443 0.012288 0.191904 -0.022055 -0.038352 0.010434 0.002992 -0.002916 0.003550 0.045274 0.000471 0.008334 0.008520 0.000895 0.000583 0.000557 0.000888 0.002082 0.000727 0.000401 0.000334 0.000565 0.004082 0.001412 0.001482 0.002379 0.001707 0.001797 0.002117 0.000362 0.000450 -0.000136 0.000036 0.005113 0.039849 -0.056122 -0.044289 0.048073 -0.009524 -0.001717 -0.002266 -0.006285 -0.028220 -0.008346 -0.002764 0.000507 -0.000465 -0.000333 -0.000402 -0.000733 -0.001299 -0.000366 -0.000226 -0.000288 -0.000770 -0.002634 -0.001119 -0.001172 -0.001264 -0.000893 -0.000945 -0.001075 -0.000700 -0.000679 -0.000380 -0.000399 -0.002670 -0.052137 -0.135782 0.066344 -0.009721 -0.000910 -0.001275 0.005182 0.002735 -0.017054 0.007875 -0.005570 -0.009028 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 0.000183 0.000273 0.000471 0.000928 0.001221 0.000007 0.000173 0.000381 0.001110 0.002492 -0.001477 -0.001629 -0.000544 0.000340 -0.000815 -0.001005 -0.001363 -0.001167 -0.000869 -0.000772 -0.000433 -0.104952 -0.535466 -0.017718 -0.027842 0.006176 0.003909 0.005832 -0.001190 -0.020406 -0.000365 0.003938 -0.008320 0.000012 0.000017 0.000011 0.000003 0.000011 0.000003 0.000011 0.000008 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0.035 3 C 13 -0.3679 0.231 0.9007 0.7809 -0.4492 0.4342 0.5048 0.8631 -0.0151 -7.0E-4 -7.0E-4 0.0014 -0.1 -0.092 0.192 -0.036 -0.033 0.069 -0.033 -0.031 0.064 4 C 13 -0.3202 0.1297 0.9384 0.8821 -0.3205 0.3453 0.3455 0.9383 -0.0118 -0.0013 -0.0012 0.0025 -0.176 -0.164 0.34 -0.063 -0.058 0.121 -0.059 -0.055 0.113 5 C 13 -0.2362 -0.0593 0.9699 0.9717 -0.021 0.2354 0.0064 0.998 0.0626 -4.0E-4 -4.0E-4 7.0E-4 -0.198 -0.192 0.39 -0.071 -0.068 0.139 -0.066 -0.064 0.13 6 H 1 -0.2888 0.0257 0.9571 0.9194 -0.2714 0.2847 0.267 0.9621 0.0548 -2.0E-4 -2.0E-4 5.0E-4 -0.122 -0.119 0.241 -0.043 -0.042 0.086 -0.041 -0.04 0.08 7 H 1 -0.2821 0.16 0.9459 0.802 -0.5018 0.3241 0.5265 0.8501 0.0133 -3.0E-4 -3.0E-4 6.0E-4 -0.155 -0.15 0.304 -0.055 -0.053 0.109 -0.052 -0.05 0.101 8 H 1 -0.2488 0.2715 0.9297 0.7209 -0.5892 0.3649 0.6468 0.761 -0.0491 -8.0E-4 -7.0E-4 0.0015 -0.417 -0.391 0.808 -0.149 -0.14 0.288 -0.139 -0.131 0.27 9 H 1 -0.2612 0.1667 0.9508 0.8968 -0.3225 0.3029 0.3571 0.9318 -0.0653 -0.0027 -0.0024 0.0051 -1.439 -1.268 2.706 -0.513 -0.452 0.966 -0.48 -0.423 0.903 10 H 1 -0.1229 0.0677 0.9901 0.8594 0.5063 0.0721 -0.4964 0.8597 -0.1204 -0.0012 -0.0011 0.0023 -0.157 -0.154 0.311 -0.056 -0.055 0.111 -0.052 -0.051 0.104 11 C 13 -0.2524 -0.3452 0.904 0.8286 0.4054 0.3861 -0.4997 0.8465 0.1837 -0.0013 -0.0013 0.0026 -0.176 -0.17 0.346 -0.063 -0.061 0.123 -0.059 -0.057 0.115 12 C 13 -0.0188 -0.0357 0.9992 0.9885 0.1495 0.024 -0.1502 0.9881 0.0324 -0.0013 -0.0012 0.0025 -0.217 -0.205 0.422 -0.077 -0.073 0.151 -0.072 -0.068 0.141 13 B 11 -0.1094 -0.0121 0.9939 0.9853 -0.1336 0.1068 0.1315 0.991 0.0265 -9.0E-4 -9.0E-4 0.0018 -0.035 -0.033 0.068 -0.012 -0.012 0.024 -0.012 -0.011 0.023 14 N 14 0.9547 0.2862 0.081 -0.1304 0.1581 0.9788 -0.2673 0.945 -0.1883 -0.0011 -0.0011 0.0021 -0.042 -0.041 0.083 -0.015 -0.015 0.029 -0.014 -0.014 0.028 15 N 14 -0.3935 -0.358 0.8468 0.8795 0.1217 0.4601 -0.2678 0.9258 0.2669 -0.0014 -0.0013 0.0027 -0.053 -0.051 0.104 -0.019 -0.018 0.037 -0.018 -0.017 0.035 16 N 14 -0.2558 -0.6117 0.7486 0.7009 0.416 0.5794 -0.6658 0.6729 0.3224 -0.001 -0.001 0.002 -0.137 -0.135 0.272 -0.049 -0.048 0.097 -0.046 -0.045 0.091 17 C 13 -0.1091 0.2411 0.9644 0.751 0.6555 -0.0789 -0.6512 0.7157 -0.2526 -8.0E-4 -8.0E-4 0.0017 -0.113 -0.112 0.224 -0.04 -0.04 0.08 -0.038 -0.037 0.075 18 C 13 0.4094 0.8475 -0.3378 0.5145 0.0913 0.8526 0.7535 -0.5229 -0.3986 -7.0E-4 -7.0E-4 0.0015 -0.029 -0.028 0.057 -0.01 -0.01 0.02 -0.01 -0.009 0.019 19 N 14 0.0784 0.5579 0.8262 0.6762 0.5792 -0.4552 0.7325 -0.5944 0.3319 -6.0E-4 -6.0E-4 0.0012 -0.023 -0.023 0.046 -0.008 -0.008 0.016 -0.008 -0.008 0.015 20 N 14 -0.203 -0.001 0.9792 0.9775 0.058 0.2027 -0.057 0.9983 -0.0108 -0.0027 -0.0025 0.0051 -1.43 -1.312 2.742 -0.51 -0.468 0.978 -0.477 -0.438 0.915 21 H 1 0.7569 0.6313 0.1688 -0.0229 -0.2326 0.9723 -0.6531 0.7398 0.1616 -0.0805 -0.0565 0.137 -3.104 -2.179 5.284 -1.108 -0.778 1.885 -1.035 -0.727 1.762 22 N 14 0.4845 0.8362 0.2568 -0.5459 0.0596 0.8357 0.6836 -0.5451 0.4853 -0.4828 -0.4702 0.953 -64.792 -63.098 127.89 -23.119 -22.515 45.634 -21.612 -21.047 42.66 23 C 13 0.4969 0.8312 0.2492 0.8483 -0.5258 0.0622 -0.1827 -0.1805 0.9664 -0.0626 -0.0127 0.0752 -33.39 -6.757 40.147 -11.914 -2.411 14.325 -11.138 -2.254 13.392 24 H 1 0.7503 0.3994 -0.5268 0.6403 -0.2404 0.7296 -0.1648 0.8847 0.4361 -0.0627 -0.0124 0.0751 -33.469 -6.613 40.083 -11.943 -2.36 14.302 -11.164 -2.206 13.37 25 H 1 -0.2933 0.9552 -0.0386 0.4877 0.1842 0.8534 0.8223 0.2315 -0.5199 -0.0113 -0.0086 0.0199 -1.514 -1.156 2.67 -0.54 -0.412 0.953 -0.505 -0.385 0.891 26 C 13 -0.108 0.8065 0.5812 0.6374 -0.3925 0.6631 0.763 0.4421 -0.4717 -0.0041 -0.0037 0.0078 -2.191 -1.968 4.159 -0.782 -0.702 1.484 -0.731 -0.656 1.387 27 H 1 -0.3068 0.8532 0.4218 0.8466 0.0422 0.5305 -0.4348 -0.5198 0.7353 -0.0092 -0.0072 0.0163 -4.886 -3.828 8.713 -1.743 -1.366 3.109 -1.63 -1.277 2.907 28 H 1 0.376 0.8769 0.2995 0.5816 -0.4749 0.6605 0.7214 -0.0741 -0.6885 -0.0065 -0.0059 0.0124 -3.486 -3.146 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7536 0.7540 0.7543 0.7543 0.7542 0.7541 0.7539 0.7539 0.7539 0.7539 0.7539 0.7538 0.7539 0.7539 0.7541 0.7540 0.7541 0.7540 0.7540 0.7540 0.7540 0.7540 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 open 1 1 1 -818.109488393003 -818.109490239962 -0.000001846960 -818.109490376908 -0.000000136945 -818.109490385371 -0.000000008463 -818.109490387917 -0.000000002547 -818.109490388140 -0.000000000223 -818.109490388236 -0.000000000095 -818.109490388239 -0.000000000004 -818.109490388244 -0.000000000005 -818.109490388 9 0.7541 8.096739778079e+02 -4.456172913825e+03 1.548607906110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572603120 LenY= 1572476654 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. 0.7541 (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 C C C C C H H H H H C C B N N N C C N N H N C H H C H H H C H H H 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 13 14 14 1 14 13 1 1 13 1 1 1 13 1 1 1 -0.00032 0.00050 0.00011 0.00140 -0.00357 -0.00001 -0.00006 -0.00003 0.00005 0.00045 0.00005 0.00014 -0.00013 0.00202 0.00008 0.00205 -0.00004 0.00005 0.00007 -0.00001 0.00002 0.07677 0.18102 -0.00905 -0.00907 0.00671 0.00008 0.00168 0.00502 0.00492 0.00140 0.00020 0.00476 -0.36121 0.55867 0.11963 1.57487 -4.01877 -0.05683 -0.26516 -0.13439 0.20428 2.01612 0.05407 0.15430 -0.18862 0.65313 0.02729 0.66266 -0.04675 0.06031 0.02243 -0.00339 0.09336 24.80462 203.49809 -40.44092 -40.54465 7.53910 0.37578 7.50575 22.43226 5.53520 6.26467 0.88716 21.29771 -0.12889 0.19935 0.04269 0.56195 -1.43400 -0.02028 -0.09462 -0.04795 0.07289 0.71940 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2.70206 2.72506 2.74431 2.75138 2.76485 2.77406 2.77940 2.79169 2.81828 2.83055 2.85266 2.88087 2.89031 2.93336 2.94763 2.95509 2.96693 2.98243 2.99436 3.00698 3.01888 3.05141 3.06665 3.12141 3.12644 3.13666 3.14831 3.16475 3.17363 3.19473 3.27004 3.27621 3.32911 3.32999 3.35902 3.50583 3.54479 3.68335 3.71458 -14.55363 -14.46962 -14.45719 -14.45538 -14.44765 -14.44510 -10.39982 -10.39647 -10.38839 -10.38753 -10.37857 -10.36593 -10.36435 -10.34529 -10.34356 -10.33784 -10.32160 -10.29991 -6.86874 -1.12947 -1.07256 -1.03333 -1.00672 -1.00161 -0.97059 -0.96370 -0.92061 -0.82267 -0.81432 -0.79196 -0.78739 -0.78190 -0.73470 -0.70573 -0.66247 -0.65383 -0.63914 -0.62643 -0.60554 -0.57975 -0.57834 -0.57294 -0.56150 -0.55663 -0.54721 -0.53370 -0.52385 -0.50550 -0.48806 -0.48512 -0.47525 -0.46511 -0.46325 -0.46161 -0.45823 -0.45727 -0.45562 -0.43868 -0.43426 -0.42143 -0.40219 -0.38334 -0.37951 -0.37516 -0.35709 -0.34520 -0.03130 -0.02490 -0.00170 0.04071 0.05004 0.09446 0.10231 0.10432 0.12535 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1.36027 1.36408 1.37171 1.38718 1.39158 1.40629 1.43121 1.45669 1.47706 1.50764 1.53161 1.53425 1.54416 1.57736 1.59211 1.60091 1.61933 1.63694 1.65243 1.66964 1.67391 1.67829 1.68276 1.69325 1.70107 1.71322 1.72715 1.74464 1.74861 1.75776 1.76932 1.77775 1.79018 1.79514 1.81143 1.82141 1.82969 1.85431 1.86301 1.86774 1.87780 1.89807 1.90746 1.90908 1.91407 1.93065 1.94888 1.95827 1.96661 1.97542 1.97831 2.00646 2.01393 2.01650 2.02369 2.03319 2.04585 2.05122 2.06245 2.08298 2.10807 2.12717 2.15368 2.15546 2.17109 2.17815 2.21276 2.23495 2.24526 2.26101 2.26413 2.27902 2.33629 2.33865 2.34284 2.34491 2.35365 2.35876 2.36280 2.37030 2.38213 2.40414 2.40938 2.44078 2.46157 2.46945 2.47827 2.50344 2.51475 2.52407 2.58664 2.58741 2.60162 2.63299 2.66260 2.68643 2.70166 2.70770 2.72871 2.74453 2.75216 2.76748 2.77727 2.78060 2.79200 2.81840 2.83075 2.85281 2.88094 2.89820 2.93711 2.94794 2.95520 2.96857 2.98258 2.99772 3.00893 3.03040 3.05150 3.06670 3.12155 3.12646 3.13668 3.15328 3.17005 3.17470 3.19531 3.27198 3.28251 3.32919 3.33731 3.35912 3.50585 3.54480 3.68336 3.71460 2-A. -4.06483834e+00 -2.47731978e+00 1.98025151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.3318 -6.2967 0.5033 12.1098 -128.2201 -105.4931 -114.7271 0.9682 5.2151 9.8521 -12.0733 10.6536 1.4197 0.9682 5.2151 9.8521 -253.6653 -116.0016 -1.3873 -73.4999 -17.4010 27.1788 -10.2934 -0.6286 2.0849 -4.6212 -5389.8709 -2823.9556 -424.3168 3.9935 189.5265 -70.6673 142.4320 -14.9162 22.5817 -1289.2863 -857.4448 -587.0706 72.6470 38.9332 1.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -818.1094904 0.754141 0. 0.750012 5.858E-9 2.965E-6 -2.898014,0.893295,2.004719,5.3271755,-9.4369081,-4.1683253 C01 [X(C12H14B1N6)] -4.6975174 -0.4718811 -0.6402313 0.000008097 0.000005869 -0.000003391 -0.000004367 -0.000002995 -0.000001932 -0.000002096 -0.000000182 0.000005093 0.000003275 0.000002083 0.000000078 -0.000007686 0.000000531 -0.000000803 -0.000001665 -0.000001822 0.000001343 0.000001327 0.000001333 0.000001059 0.000000313 0.000000002 -0.000000958 -0.000000472 0.000000481 0.000000351 0.000005735 -0.000000383 -0.000001864 0.000002346 -0.000002730 0.000000506 -0.000003037 0.000002095 -0.000006170 0.000007482 0.000006867 0.000005714 -0.000002432 -0.000005151 -0.000000196 -0.000001465 -0.000000038 -0.000004421 -0.000002434 -0.000002445 0.000000301 0.000000924 -0.000000300 0.000002092 -0.000001401 -0.000000091 0.000000775 0.000000190 -0.000000483 -0.000000372 0.000000523 0.000000026 -0.000000841 -0.000000635 -0.000000346 0.000000666 0.000003658 -0.000000062 0.000001855 0.000000358 0.000004153 -0.000008320 -0.000001005 -0.000001937 0.000001099 0.000000934 -0.000001913 0.000002984 -0.000007944 0.000003815 0.000004644 0.000000979 -0.000004163 0.000004328 0.000001877 0.000000333 -0.000002302 0.000001525 -0.000000564 -0.000000485 0.000000028 0.000000346 -0.000003386 -0.000002397 -0.000000412 0.000000520 0.000000064 -0.000000199 0.000000869 -0.000000599 -0.000001718 0.000001165 238.97959999999995 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;23,26,30,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;1.3/rA:33nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HNC3HHCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-2.0626,.2725,.7602;-3.2809,-.3791,.8527;-3.884,-.8537,-.312;-3.2437,-.6584,-1.5316;-2.0256,.0048,-1.5579;-1.5204,.6599,1.6243;-3.7434,-.5147,1.8305;-4.8427,-1.3741,-.2653;-3.6674,-1.0187,-2.469;-1.4806,.168,-2.4897;1.8232,.7668,.5144;1.9322,.4615,-.9657;-.0891,1.2483,-.4992;-1.4601,.4573,-.4278;.654,1.1505,.8352;.83,.6515,-1.5721;3.139,-.023,-1.6031;2.9184,.5997,1.4477;4.1079,-.4133,-2.0989;3.8038,.4551,2.177;-.316,2.4225,-.7627;-.9322,-.9295,-4.5105;-.5298,-1.9824,-3.7065;-1.2725,-2.7496,-3.4773;.2874,-1.7883,-3.0099;.0916,.0152,-4.9156;-.381,.9219,-5.3224;.6884,.3011,-4.0382;.7621,-.4063,-5.6895;-1.9372,-1.2088,-5.5102;-2.7402,-1.8231,-5.0758;-2.3798,-.2691,-5.8736;-1.5262,-1.7563,-6.3815; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 93 C1[X(C12H14BN6)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.97959999999995 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;23,26,30,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;1.3/rA:33nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HNC3HHCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-2.0626,.2725,.7602;-3.2809,-.3791,.8527;-3.884,-.8537,-.312;-3.2437,-.6584,-1.5316;-2.0256,.0048,-1.5579;-1.5204,.6599,1.6243;-3.7434,-.5147,1.8305;-4.8427,-1.3741,-.2653;-3.6674,-1.0187,-2.469;-1.4806,.168,-2.4897;1.8232,.7668,.5144;1.9322,.4615,-.9657;-.0891,1.2483,-.4992;-1.4601,.4573,-.4278;.654,1.1505,.8352;.83,.6515,-1.5721;3.139,-.023,-1.6031;2.9184,.5997,1.4477;4.1079,-.4133,-2.0989;3.8038,.4551,2.177;-.316,2.4225,-.7627;-.9322,-.9295,-4.5105;-.5298,-1.9824,-3.7065;-1.2725,-2.7496,-3.4773;.2874,-1.7883,-3.0099;.0916,.0152,-4.9156;-.381,.9219,-5.3224;.6884,.3011,-4.0382;.7621,-.4063,-5.6895;-1.9372,-1.2088,-5.5102;-2.7402,-1.8231,-5.0758;-2.3798,-.2691,-5.8736;-1.5262,-1.7563,-6.3815; 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 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 1 14 12 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 1 2 0 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_p_TMA.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 1 1 1 2 2 3 3 4 4 5 5 10 10 11 11 11 12 12 13 13 13 13 17 18 22 22 22 23 23 26 26 26 30 30 30 2 6 14 3 7 4 8 5 9 10 14 27 28 12 15 18 16 17 14 15 16 21 19 20 23 26 30 24 25 27 28 29 31 32 33 1.3847 1.0912 1.3448 1.3948 1.0901 1.3913 1.0918 1.3872 1.09 1.0917 1.3422 3.1308 2.6684 1.5152 1.2716 1.4487 1.2722 1.4483 1.5845 1.5305 1.5336 1.2246 1.1563 1.1561 1.3846 1.4508 1.4448 1.0921 1.0912 1.1004 1.099 1.1074 1.1004 1.1005 1.1081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 5 5 27 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 23 23 26 22 22 24 22 22 22 27 27 28 10 10 22 22 22 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 22 22 22 23 23 23 26 26 26 26 26 26 27 28 30 30 30 30 30 30 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 27 28 28 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 26 30 30 24 25 25 27 28 29 28 29 29 26 26 31 32 33 32 33 33 123.4595 121.1874 115.3503 118.9943 119.4522 121.5525 119.0322 120.4063 120.5611 119.1969 121.913 118.8882 121.731 121.0071 117.2559 169.6036 155.2981 34.6569 111.9246 123.4861 124.5668 111.9099 123.8678 124.2026 110.423 110.8461 109.1541 107.1007 109.8065 109.4858 120.581 119.7404 119.6599 104.2268 104.1177 116.8868 117.192 115.0573 117.2827 116.9422 120.0222 109.6793 109.2504 112.0001 108.306 108.372 109.1576 67.5341 90.5078 110.0226 110.0762 112.4364 108.2719 107.7687 108.1418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 A58 A59 12 11 12 11 17 18 17 18 19 20 19 20 20 19 20 19 -1 -1 -2 -2 179.3053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9184 179.7981 180.2504 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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 14 14 4 4 10 10 5 28 5 27 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 21 26 26 30 30 23 23 23 30 30 30 23 23 23 26 26 26 22 28 29 22 27 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 14 14 14 14 27 27 28 28 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 16 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 27 27 27 28 28 28 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 27 28 27 28 1 13 1 13 26 26 26 26 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 12 24 25 24 25 27 28 29 27 28 29 31 32 33 31 32 33 10 10 10 10 10 10 -179.1001 0.5531 0.2598 179.913 -0.3822 178.0429 179.0269 -2.5479 0.0019 179.7736 -179.6437 0.1279 -0.1396 179.3594 -179.9109 -0.4119 179.1123 0.0245 -0.402 -179.4897 60.049 -139.6327 -120.8305 39.4878 0.2373 -178.1891 -178.8899 2.6836 -155.2152 39.1146 150.4177 -35.7176 -0.1319 -178.5762 178.214 -0.2303 -5.1247 176.5506 5.297 -176.2649 25.4807 -156.0795 144.0056 -37.5546 -95.3227 83.117 128.9039 8.1169 -110.6828 -128.7077 -8.1895 110.8175 -174.2182 32.4477 -31.6244 175.0416 -165.7104 -47.1406 73.9236 50.9065 169.4763 -69.4596 44.3004 163.5405 -75.824 -172.4324 -53.1923 67.4431 52.5887 -66.5637 175.1356 -35.2374 84.1853 -158.015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00088 0.00094 0.00203 0.00319 0.00438 0.00758 0.00845 0.01027 0.01175 0.01324 0.01410 0.01707 0.01747 0.01823 0.01845 0.02230 0.02378 0.02567 0.02649 0.02949 0.03175 0.03815 0.03914 0.04331 0.04704 0.05164 0.05261 0.05916 0.06086 0.06142 0.06164 0.06812 0.06852 0.07232 0.07891 0.08213 0.10778 0.10953 0.11483 0.12080 0.13105 0.13114 0.13414 0.13671 0.14651 0.15310 0.15596 0.15654 0.15982 0.16484 0.16897 0.17422 0.18344 0.18881 0.19566 0.19604 0.20164 0.20592 0.21090 0.22069 0.26240 0.26816 0.28280 0.28307 0.29691 0.30916 0.32047 0.32138 0.34278 0.34425 0.34698 0.35061 0.36566 0.36680 0.37031 0.37069 0.37140 0.37183 0.37310 0.37750 0.38142 0.39311 0.45488 0.47214 0.47570 0.51455 0.54561 0.58128 0.66194 0.73514 1.30783 1.30906 Angle between quadratic step and forces= 80.53 degrees. 1 2 3 0.00076415 0.00000286 0.00000000 0.00000125 0.00000040 0.00000040 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 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 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 2.61678 2.06211 2.54127 2.63579 2.05992 2.62912 2.06322 2.62148 2.05976 2.06310 2.53646 5.91638 5.04247 2.86324 2.40302 2.73762 2.40413 2.73682 2.99425 2.89217 2.89812 2.31414 2.18502 2.18480 2.61647 2.74156 2.73019 2.06379 2.06206 2.07951 2.07676 2.09265 2.07949 2.07960 2.09405 2.15477 2.11512 2.01324 2.07684 2.08483 2.12149 2.07750 2.10149 2.10419 2.08038 2.12778 2.07499 2.12461 2.11197 2.04650 2.96014 2.71046 0.60488 1.95345 2.15524 2.17410 1.95320 2.16190 2.16774 1.92724 1.93463 1.90510 1.86926 1.91648 1.91089 2.10454 2.08986 2.08846 1.81910 1.81720 2.04006 2.04539 2.00813 2.04697 2.04103 2.09478 1.91426 1.90678 1.95477 1.89030 1.89145 1.90516 1.17869 1.57966 1.92026 1.92119 1.96239 1.88970 1.88092 1.88743 3.12947 3.12272 3.13807 3.14596 -3.12589 0.00965 0.00453 3.14007 -0.00667 3.10744 3.12461 -0.04447 0.00003 3.13764 -3.13537 0.00223 -0.00244 3.13041 -3.14004 -0.00719 3.12610 0.00043 -0.00702 -3.13269 1.04805 -2.43705 -2.10889 0.68919 0.00414 -3.10999 -3.12222 0.04684 -2.70902 0.68268 2.62528 -0.62339 -0.00230 -3.11674 3.11042 -0.00402 -0.08944 3.08139 0.09245 -3.07640 0.44472 -2.72410 2.51337 -0.65545 -1.66370 1.45067 2.24980 0.14167 -1.93178 -2.24637 -0.14293 1.93413 -3.04068 0.56632 -0.55195 3.05505 -2.89219 -0.82276 1.29021 0.88849 2.95792 -1.21230 0.77319 2.85432 -1.32338 -3.00951 -0.92838 1.17710 0.91785 -1.16176 3.05669 -0.61501 1.46931 -2.75788 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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1.95345 2.15525 2.17410 1.95320 2.16188 2.16777 1.92720 1.93460 1.90509 1.86927 1.91650 1.91093 2.10454 2.08979 2.08853 1.81910 1.81720 2.04009 2.04535 2.00813 2.04695 2.04105 2.09474 1.91426 1.90680 1.95478 1.89027 1.89146 1.90514 1.17895 1.57948 1.92026 1.92119 1.96238 1.88970 1.88091 1.88745 3.12946 3.12271 3.13806 3.14595 -3.12583 0.00971 0.00454 3.14007 -0.00668 3.10736 3.12455 -0.04459 0.00004 3.13763 -3.13537 0.00223 -0.00245 3.13041 -3.14003 -0.00718 3.12604 0.00043 -0.00708 -3.13269 1.04987 -2.43847 -2.10713 0.68770 0.00414 -3.10992 -3.12215 0.04697 -2.71100 0.68259 2.62682 -0.62339 -0.00231 -3.11671 3.11042 -0.00398 -0.08943 3.08140 0.09245 -3.07645 0.44548 -2.72341 2.51410 -0.65479 -1.66293 1.45137 2.24973 0.14165 -1.93187 -2.24630 -0.14292 1.93420 -3.04075 0.56635 -0.55202 3.05508 -2.89199 -0.82258 1.29039 0.88870 2.95812 -1.21210 0.77344 2.85457 -1.32311 -3.00925 -0.92813 1.17737 0.91789 -1.16172 3.05676 -0.61540 1.46891 -2.75829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003333 0.000762 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.047600e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 355 A 336 A 336 573 355 67 66 1279.8052771790 33 33 33 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 -0.0237376601 0.000000 1.384742 0.000000 2.394872 1.394802 0.000000 2.741209 2.400959 1.391270 0.000000 2.333809 2.744892 2.396456 1.387229 0.000000 1.091221 2.185065 3.409834 3.829871 3.287983 0.000000 2.142460 1.090063 2.173689 3.402091 3.834296 2.522678 0.000000 3.389955 2.163110 1.091810 2.161568 3.392354 4.329617 2.517839 0.000000 3.830240 3.404787 2.174161 1.089979 2.138553 4.917630 4.329634 2.522659 0.000000 3.303286 3.835678 3.400372 2.170105 1.091743 4.143528 4.924458 4.316163 2.488126 0.000000 3.924793 5.242080 5.990015 5.647165 4.437066 3.524575 5.861807 7.044474 6.498854 4.505339 0.000000 4.355804 5.584809 5.998746 5.325826 4.027790 4.320625 6.401865 7.053988 5.983864 3.749144 1.515159 0.000000 2.536353 3.829376 4.342200 3.827935 2.533190 2.627574 4.678610 5.433978 4.671610 2.658104 2.217195 2.218626 0.000000 1.344783 2.377933 2.758098 2.375792 1.342236 2.062956 3.355241 3.849907 3.349227 2.082230 3.429791 3.434715 1.584487 0.000000 2.855998 4.221870 5.091812 4.905755 3.770895 2.364648 4.806344 6.148059 5.856471 4.071476 1.271623 2.313341 1.530470 2.558387 0.000000 3.735062 4.882835 5.106425 4.279375 2.927964 3.967546 5.818394 6.163636 4.880717 2.532800 2.313609 1.272210 1.533619 2.567501 2.464691 0.000000 5.720976 6.882854 7.188838 6.414670 5.164855 5.708981 7.707057 8.205021 6.933166 4.707842 2.615128 1.448262 3.640826 4.771190 3.673883 2.405699 0.000000 5.038921 6.304332 7.175107 6.959295 5.816439 4.442733 6.765247 8.189368 7.831611 5.919609 1.448688 2.610845 3.640945 4.765479 2.409587 3.671961 3.121544 0.000000 6.835251 7.956683 8.201080 7.377574 6.171496 6.833153 8.780309 9.186874 7.807672 5.632300 3.666323 2.604472 4.789058 5.878264 4.794127 3.486551 1.156261 3.875537 0.000000 6.037842 7.255563 8.185969 8.041239 6.937861 5.356699 7.617129 9.169115 8.920605 7.055935 2.604715 3.657845 4.790213 5.873164 3.493605 4.789325 3.867803 1.156147 4.373813 0.000000 3.161121 4.387487 4.864942 4.319142 3.065995 3.202427 5.205684 5.928966 5.097604 3.069450 2.991360 2.990112 1.224590 2.298589 2.260991 2.259323 4.315500 4.320860 5.421966 5.430042 0.000000 5.522906 5.880731 5.132795 3.780174 3.284184 6.364543 6.948535 5.788799 3.414173 2.364027 5.976472 4.764965 4.641520 4.343957 5.951317 3.773499 5.084232 7.257146 5.611176 8.310802 5.065645 0.000000 5.233099 5.561062 4.903754 3.721305 3.286733 6.031587 6.568039 5.550884 3.507802 2.647435 5.559638 4.421045 4.573634 4.191326 5.642947 3.652722 4.660830 6.717395 5.153134 7.703028 5.302283 1.384574 0.000000 5.264441 5.329393 4.520347 3.470517 3.440655 6.141087 6.266835 4.995517 3.122244 3.087283 6.154805 5.185506 5.123769 4.429336 6.125366 4.429278 5.514381 7.282751 6.025570 8.246855 5.919001 2.120378 1.092113 0.000000 4.897248 5.444117 5.054928 3.991307 3.266991 5.544123 6.426384 5.832815 4.065148 2.687698 4.615960 3.456223 3.958047 3.842343 4.853376 2.883492 3.636873 5.700466 4.161367 6.655950 4.810852 2.115857 1.091195 1.891012 0.000000 6.076274 6.693462 6.144333 4.798828 3.969420 6.766383 7.777967 6.921085 4.602653 2.894799 5.748677 4.380447 4.588822 4.768999 5.888631 3.482691 4.501202 6.987439 4.924264 8.017418 4.817342 1.450773 2.416314 3.401984 2.631110 0.000000 6.344171 6.945172 6.366217 5.006297 4.209247 7.044468 8.033315 7.124100 4.765367 3.130814 6.241045 4.954170 4.843076 5.033721 6.248167 3.950312 5.207380 7.538247 5.685442 8.600723 4.800706 2.095454 3.326974 4.204696 3.624927 1.100430 0.000000 5.531135 6.335556 6.010380 4.760762 3.688527 6.088615 7.399147 6.901686 4.814271 2.668360 4.714882 3.318541 3.745133 4.204232 4.946922 2.494900 3.469889 5.929362 3.995529 6.954002 4.029575 2.088969 2.609282 3.669659 2.362993 1.098972 1.782799 0.000000 7.073823 7.690772 7.120678 5.779104 5.001046 7.735552 8.767083 7.859508 5.510640 3.949484 6.402364 4.943345 5.513769 5.776681 6.708715 4.251716 4.742960 7.523463 4.907891 8.478022 5.782493 2.129482 2.843552 3.811118 3.052210 1.107381 1.790364 1.797992 0.000000 6.444194 6.555948 5.562117 4.223579 4.135341 7.386913 7.591401 5.998124 3.504049 3.350686 7.371413 6.197879 5.878971 5.369721 7.248702 5.160111 6.514500 8.675248 6.986604 9.737556 6.192930 1.444753 2.415075 2.635972 3.396472 2.442841 2.645160 3.367496 2.821720 0.000000 6.237793 6.125778 4.994195 3.764472 4.028368 7.248800 7.100383 5.269038 2.881344 3.498433 7.666926 6.628990 6.116149 5.333192 7.436591 5.580920 7.061521 8.969227 7.599103 10.030839 6.519562 2.094499 2.605071 2.359587 3.665468 3.379943 3.627950 4.164634 3.827532 1.100420 0.000000 6.663485 6.787351 5.791042 4.444187 4.338920 7.604020 7.827713 6.224109 3.716321 3.528535 7.716526 6.573813 6.036102 5.570536 7.498510 5.445580 6.982532 9.079044 7.507363 10.177182 6.133964 2.095210 3.324871 3.622344 4.198010 2.665814 2.391199 3.620516 3.150289 1.100478 1.783628 0.000000 7.443668 7.570341 6.573655 5.260851 5.159283 8.362500 8.596198 6.967985 4.520668 4.341797 8.070756 6.797783 6.759766 6.352262 8.079809 5.871986 6.899387 9.306058 7.203308 10.322190 7.106159 2.130092 2.863548 3.079822 3.828595 2.811485 3.099360 3.824719 2.745464 1.108124 1.784132 1.788408 0.000000 C12H14BN6(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 0 238.97959999999995 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;23,26,30,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;1.3/rA:33nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HNC3HHCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-.098,-2.9007,.0868;-1.1118,-3.689,-.4311;-2.3872,-3.1427,-.5739;-2.6028,-1.8224,-.1919;-1.5461,-1.0857,.323;.9281,-3.2487,.2165;-.8958,-4.717,-.7225;-3.2027,-3.7424,-.9831;-3.5776,-1.3452,-.2925;-1.6653,-.0426,.6223;2.8136,-.2709,.1911;1.924,.9556,.2022;.8484,-.771,1.0877;-.3253,-1.6277,.4559;2.2067,-1.3015,.6231;.7584,.6927,.6388;2.3437,2.2611,-.2635;4.179,-.2637,-.293;2.6901,3.2973,-.642;5.2651,-.2378,-.6883;.7758,-.829,2.3088;-2.7274,1.9537,-.0671;-2.1643,1.7009,-1.3065;-2.7589,1.1245,-2.0184;-1.0746,1.6754,-1.3584;-1.9873,2.8271,.824;-2.3935,2.7467,1.8436;-.9342,2.5139,.8463;-2.0446,3.887,.5081;-4.1639,2.098,-.0117;-4.645,1.3119,-.6129;-4.5136,2.0004,1.0272;-4.5058,3.0778,-.4003; 0.4320895 0.2798245 0.1818371 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= 353 353 353 353 353 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -818.109490388241 -818.109490388 1 0.7541 8.096739763597e+02 -4.456172912526e+03 1.548607906259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572603120 LenY= 1572476654 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. 0.7541 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9947 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 1.97D+02 3.53D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 3.13D+01 1.25D+00. 99 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 2.03D+00 2.22D-01. 99 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 5.34D-02 2.99D-02. 99 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 6.67D-04 2.39D-03. 99 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 6.26D-06 2.45D-04. 99 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 6.61D-08 1.83D-05. 69 vectors produced by pass 7 Test12= 3.58D-14 1.00D-09 XBig12= 5.55D-10 1.87D-06. 16 vectors produced by pass 8 Test12= 3.58D-14 1.00D-09 XBig12= 4.62D-12 1.84D-07. 3 vectors produced by pass 9 Test12= 3.58D-14 1.00D-09 XBig12= 4.98D-14 2.28D-08. 2 vectors produced by pass 10 Test12= 3.58D-14 1.00D-09 XBig12= 6.77D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 783 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.51 Bohr**3. 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AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;23,26,30,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;1.3/rA:33nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HNC3HHCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-2.0626,.2725,.7602;-3.2809,-.3791,.8527;-3.884,-.8537,-.312;-3.2437,-.6584,-1.5316;-2.0256,.0048,-1.5579;-1.5204,.6599,1.6243;-3.7434,-.5147,1.8305;-4.8427,-1.3741,-.2653;-3.6674,-1.0187,-2.469;-1.4806,.168,-2.4897;1.8232,.7668,.5144;1.9322,.4615,-.9657;-.0891,1.2483,-.4992;-1.4601,.4573,-.4278;.654,1.1505,.8352;.83,.6515,-1.5721;3.139,-.023,-1.6031;2.9184,.5997,1.4477;4.1079,-.4133,-2.0989;3.8038,.4551,2.177;-.316,2.4225,-.7627;-.9322,-.9295,-4.5105;-.5298,-1.9824,-3.7065;-1.2725,-2.7496,-3.4773;.2874,-1.7883,-3.0099;.0916,.0152,-4.9156;-.381,.9219,-5.3224;.6884,.3011,-4.0382;.7621,-.4063,-5.6895;-1.9372,-1.2088,-5.5102;-2.7402,-1.8231,-5.0758;-2.3798,-.2691,-5.8736;-1.5262,-1.7563,-6.3815; Gaussian 16 2-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C12H14BN6)] 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 0 238.97959999999995 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;23,26,30,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;1.3/rA:33nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HNC3HHCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-2.0626,.2725,.7602;-3.2809,-.3791,.8527;-3.884,-.8537,-.312;-3.2437,-.6584,-1.5316;-2.0256,.0048,-1.5579;-1.5204,.6599,1.6243;-3.7434,-.5147,1.8305;-4.8427,-1.3741,-.2653;-3.6674,-1.0187,-2.469;-1.4806,.168,-2.4897;1.8232,.7668,.5144;1.9322,.4615,-.9657;-.0891,1.2483,-.4992;-1.4601,.4573,-.4278;.654,1.1505,.8352;.83,.6515,-1.5721;3.139,-.023,-1.6031;2.9184,.5997,1.4477;4.1079,-.4133,-2.0989;3.8038,.4551,2.177;-.316,2.4225,-.7627;-.9322,-.9295,-4.5105;-.5298,-1.9824,-3.7065;-1.2725,-2.7496,-3.4773;.2874,-1.7883,-3.0099;.0916,.0152,-4.9156;-.381,.9219,-5.3224;.6884,.3011,-4.0382;.7621,-.4063,-5.6895;-1.9372,-1.2088,-5.5102;-2.7402,-1.8231,-5.0758;-2.3798,-.2691,-5.8736;-1.5262,-1.7563,-6.3815; chk=2_p_TMA.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 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 1 14 12 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 1 2 0 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_p_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 894 A 785 A 785 1207 894 67 66 1279.8052771790 33 33 33 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 -0.0237376601 0.000000 1.384742 0.000000 2.394872 1.394802 0.000000 2.741209 2.400959 1.391270 0.000000 2.333809 2.744892 2.396456 1.387229 0.000000 1.091221 2.185065 3.409834 3.829871 3.287983 0.000000 2.142460 1.090063 2.173689 3.402091 3.834296 2.522678 0.000000 3.389955 2.163110 1.091810 2.161568 3.392354 4.329617 2.517839 0.000000 3.830240 3.404787 2.174161 1.089979 2.138553 4.917630 4.329634 2.522659 0.000000 3.303286 3.835678 3.400372 2.170105 1.091743 4.143528 4.924458 4.316163 2.488126 0.000000 3.924793 5.242080 5.990015 5.647165 4.437066 3.524575 5.861807 7.044474 6.498854 4.505339 0.000000 4.355804 5.584809 5.998746 5.325826 4.027790 4.320625 6.401865 7.053988 5.983864 3.749144 1.515159 0.000000 2.536353 3.829376 4.342200 3.827935 2.533190 2.627574 4.678610 5.433978 4.671610 2.658104 2.217195 2.218626 0.000000 1.344783 2.377933 2.758098 2.375792 1.342236 2.062956 3.355241 3.849907 3.349227 2.082230 3.429791 3.434715 1.584487 0.000000 2.855998 4.221870 5.091812 4.905755 3.770895 2.364648 4.806344 6.148059 5.856471 4.071476 1.271623 2.313341 1.530470 2.558387 0.000000 3.735062 4.882835 5.106425 4.279375 2.927964 3.967546 5.818394 6.163636 4.880717 2.532800 2.313609 1.272210 1.533619 2.567501 2.464691 0.000000 5.720976 6.882854 7.188838 6.414670 5.164855 5.708981 7.707057 8.205021 6.933166 4.707842 2.615128 1.448262 3.640826 4.771190 3.673883 2.405699 0.000000 5.038921 6.304332 7.175107 6.959295 5.816439 4.442733 6.765247 8.189368 7.831611 5.919609 1.448688 2.610845 3.640945 4.765479 2.409587 3.671961 3.121544 0.000000 6.835251 7.956683 8.201080 7.377574 6.171496 6.833153 8.780309 9.186874 7.807672 5.632300 3.666323 2.604472 4.789058 5.878264 4.794127 3.486551 1.156261 3.875537 0.000000 6.037842 7.255563 8.185969 8.041239 6.937861 5.356699 7.617129 9.169115 8.920605 7.055935 2.604715 3.657845 4.790213 5.873164 3.493605 4.789325 3.867803 1.156147 4.373813 0.000000 3.161121 4.387487 4.864942 4.319142 3.065995 3.202427 5.205684 5.928966 5.097604 3.069450 2.991360 2.990112 1.224590 2.298589 2.260991 2.259323 4.315500 4.320860 5.421966 5.430042 0.000000 5.522906 5.880731 5.132795 3.780174 3.284184 6.364543 6.948535 5.788799 3.414173 2.364027 5.976472 4.764965 4.641520 4.343957 5.951317 3.773499 5.084232 7.257146 5.611176 8.310802 5.065645 0.000000 5.233099 5.561062 4.903754 3.721305 3.286733 6.031587 6.568039 5.550884 3.507802 2.647435 5.559638 4.421045 4.573634 4.191326 5.642947 3.652722 4.660830 6.717395 5.153134 7.703028 5.302283 1.384574 0.000000 5.264441 5.329393 4.520347 3.470517 3.440655 6.141087 6.266835 4.995517 3.122244 3.087283 6.154805 5.185506 5.123769 4.429336 6.125366 4.429278 5.514381 7.282751 6.025570 8.246855 5.919001 2.120378 1.092113 0.000000 4.897248 5.444117 5.054928 3.991307 3.266991 5.544123 6.426384 5.832815 4.065148 2.687698 4.615960 3.456223 3.958047 3.842343 4.853376 2.883492 3.636873 5.700466 4.161367 6.655950 4.810852 2.115857 1.091195 1.891012 0.000000 6.076274 6.693462 6.144333 4.798828 3.969420 6.766383 7.777967 6.921085 4.602653 2.894799 5.748677 4.380447 4.588822 4.768999 5.888631 3.482691 4.501202 6.987439 4.924264 8.017418 4.817342 1.450773 2.416314 3.401984 2.631110 0.000000 6.344171 6.945172 6.366217 5.006297 4.209247 7.044468 8.033315 7.124100 4.765367 3.130814 6.241045 4.954170 4.843076 5.033721 6.248167 3.950312 5.207380 7.538247 5.685442 8.600723 4.800706 2.095454 3.326974 4.204696 3.624927 1.100430 0.000000 5.531135 6.335556 6.010380 4.760762 3.688527 6.088615 7.399147 6.901686 4.814271 2.668360 4.714882 3.318541 3.745133 4.204232 4.946922 2.494900 3.469889 5.929362 3.995529 6.954002 4.029575 2.088969 2.609282 3.669659 2.362993 1.098972 1.782799 0.000000 7.073823 7.690772 7.120678 5.779104 5.001046 7.735552 8.767083 7.859508 5.510640 3.949484 6.402364 4.943345 5.513769 5.776681 6.708715 4.251716 4.742960 7.523463 4.907891 8.478022 5.782493 2.129482 2.843552 3.811118 3.052210 1.107381 1.790364 1.797992 0.000000 6.444194 6.555948 5.562117 4.223579 4.135341 7.386913 7.591401 5.998124 3.504049 3.350686 7.371413 6.197879 5.878971 5.369721 7.248702 5.160111 6.514500 8.675248 6.986604 9.737556 6.192930 1.444753 2.415075 2.635972 3.396472 2.442841 2.645160 3.367496 2.821720 0.000000 6.237793 6.125778 4.994195 3.764472 4.028368 7.248800 7.100383 5.269038 2.881344 3.498433 7.666926 6.628990 6.116149 5.333192 7.436591 5.580920 7.061521 8.969227 7.599103 10.030839 6.519562 2.094499 2.605071 2.359587 3.665468 3.379943 3.627950 4.164634 3.827532 1.100420 0.000000 6.663485 6.787351 5.791042 4.444187 4.338920 7.604020 7.827713 6.224109 3.716321 3.528535 7.716526 6.573813 6.036102 5.570536 7.498510 5.445580 6.982532 9.079044 7.507363 10.177182 6.133964 2.095210 3.324871 3.622344 4.198010 2.665814 2.391199 3.620516 3.150289 1.100478 1.783628 0.000000 7.443668 7.570341 6.573655 5.260851 5.159283 8.362500 8.596198 6.967985 4.520668 4.341797 8.070756 6.797783 6.759766 6.352262 8.079809 5.871986 6.899387 9.306058 7.203308 10.322190 7.106159 2.130092 2.863548 3.079822 3.828595 2.811485 3.099360 3.824719 2.745464 1.108124 1.784132 1.788408 0.000000 C12H14BN6(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 0 238.97959999999995 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;23,26,30,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;1.3/rA:33nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HNC3HHCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s23;s23;s22;s26;s26;s26;s22;s30;s30;s30;/rC:-.098,-2.9007,.0868;-1.1118,-3.689,-.4311;-2.3872,-3.1427,-.5739;-2.6028,-1.8224,-.1919;-1.5461,-1.0857,.323;.9281,-3.2487,.2165;-.8958,-4.717,-.7225;-3.2027,-3.7424,-.9831;-3.5776,-1.3452,-.2925;-1.6653,-.0426,.6223;2.8136,-.2709,.1911;1.924,.9556,.2022;.8484,-.771,1.0877;-.3253,-1.6277,.4559;2.2067,-1.3015,.6231;.7584,.6927,.6388;2.3437,2.2611,-.2635;4.179,-.2637,-.293;2.6901,3.2973,-.642;5.2651,-.2378,-.6883;.7758,-.829,2.3088;-2.7274,1.9537,-.0671;-2.1643,1.7009,-1.3065;-2.7589,1.1245,-2.0184;-1.0746,1.6754,-1.3584;-1.9873,2.8271,.824;-2.3935,2.7467,1.8436;-.9342,2.5139,.8463;-2.0446,3.887,.5081;-4.1639,2.098,-.0117;-4.645,1.3119,-.6129;-4.5136,2.0004,1.0272;-4.5058,3.0778,-.4003; 0.4320895 0.2798245 0.1818371 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= 881 881 881 881 881 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -818.580279254618 -818.683337683568 -0.103058428950 -819.001783373263 -0.318445689695 -819.002530529850 -0.000747156587 -819.002582091773 -0.000051561923 -819.002599501199 -0.000017409427 -819.002601066189 -0.000001564989 -819.002601631560 -0.000000565371 -819.002601828157 -0.000000196597 -819.002601881163 -0.000000053006 -819.002601900191 -0.000000019028 -819.002601902304 -0.000000002114 -819.002601902686 -0.000000000382 -819.002601902735 -0.000000000048 -819.002601902752 -0.000000000017 -819.002601903 15 0.7548 8.146821002246e+02 -4.462814817005e+03 1.549348575359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571246410 LenY= 1570446280 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7548 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 C C C C C H H H H H C C B N N N C C N N H N C H H C H H H C H H H 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 13 14 14 1 14 13 1 1 13 1 1 1 13 1 1 1 -0.00030 0.00009 -0.00009 0.00095 -0.00253 -0.00001 -0.00006 -0.00003 0.00003 0.00044 0.00008 0.00003 -0.00009 0.00114 0.00002 0.00186 -0.00003 0.00004 0.00003 -0.00000 0.00002 0.04129 0.07807 -0.00868 -0.00861 0.00735 0.00008 0.00163 0.00541 0.00547 0.00126 0.00019 0.00509 -0.33463 0.10257 -0.09757 1.07130 -2.84146 -0.06484 -0.26270 -0.12364 0.12809 1.97285 0.08890 0.03912 -0.13051 0.36698 0.00790 0.60140 -0.03808 0.04991 0.00866 -0.00009 0.07819 13.34103 87.76265 -38.79578 -38.50676 8.26465 0.36261 7.27975 24.18180 6.15210 5.62823 0.83275 22.74641 -0.11940 0.03660 -0.03481 0.38227 -1.01390 -0.02314 -0.09374 -0.04412 0.04571 0.70396 0.03172 0.01396 -0.04657 0.13095 0.00282 0.21459 -0.01359 0.01781 0.00309 -0.00003 0.02790 4.76041 31.31589 -13.84330 -13.74017 2.94903 0.12939 2.59760 8.62867 2.19522 2.00829 0.29715 8.11648 -0.11162 0.03421 -0.03255 0.35735 -0.94781 -0.02163 -0.08763 -0.04124 0.04273 0.65807 0.02965 0.01305 -0.04353 0.12241 0.00263 0.20060 -0.01270 0.01665 0.00289 -0.00003 0.02608 4.45009 29.27447 -12.94088 -12.84447 2.75679 0.12095 2.42826 8.06618 2.05212 1.87738 0.27778 7.58739 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 -0.001053 -0.002486 -0.002008 -0.003877 -0.001017 0.000059 -0.000720 -0.000719 -0.001508 -0.004767 0.001260 0.001657 0.000674 -0.006787 0.000319 0.002515 0.002241 0.000745 0.001369 0.000568 0.000072 -0.308822 -0.420527 -0.020995 0.056258 -0.003326 -0.006170 0.002042 -0.005354 0.021501 0.011595 0.005965 0.007743 0.001380 -0.000131 0.001051 0.004244 0.006706 0.000555 0.001210 0.001522 0.004173 0.002466 -0.000355 -0.001962 -0.000231 -0.001006 -0.000533 0.000515 -0.001063 -0.000335 -0.001183 -0.000192 -0.000289 0.363539 0.609349 0.018679 -0.008194 -0.007542 -0.002654 -0.005247 0.004058 -0.015945 -0.005855 -0.005270 -0.003656 -0.000327 0.002617 0.000957 -0.000367 -0.005689 -0.000614 -0.000490 -0.000803 -0.002665 0.002301 -0.000905 0.000305 -0.000444 0.007793 0.000214 -0.003031 -0.001178 -0.000410 -0.000186 -0.000376 0.000217 -0.054717 -0.188823 0.002316 -0.048064 0.010868 0.008824 0.003205 0.001295 -0.005557 -0.005740 -0.000695 -0.004087 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 -0.000766 0.000003 0.000179 0.001304 -0.002277 -0.000810 -0.000309 0.000594 0.003023 -0.006199 -0.000801 -0.000616 -0.001486 -0.000638 -0.000746 -0.003420 0.000349 -0.000344 0.000697 -0.000234 -0.000831 -0.064780 -0.146127 0.023259 -0.003033 0.008034 0.000617 0.004214 0.002948 0.002477 0.004322 -0.000966 -0.006517 0.000174 -0.001380 -0.000995 -0.001644 0.002968 0.000228 -0.000059 0.000027 -0.001001 0.001842 0.000444 0.001457 0.001425 -0.001103 0.000898 0.000846 0.000549 0.000155 0.000670 -0.000047 0.001093 0.037416 0.076091 0.046834 -0.003267 0.008436 0.001800 0.008556 0.001288 -0.006886 -0.001126 -0.008226 -0.003123 -0.001472 -0.002057 -0.000644 -0.003658 -0.004540 -0.000363 0.000005 0.000057 -0.001467 -0.007546 -0.000383 0.000120 -0.000977 -0.009317 0.000107 0.000308 -0.000123 -0.000032 0.000098 -0.000113 -0.000839 -0.416781 -0.520858 0.013876 -0.022551 0.012965 0.005794 0.003622 0.008245 0.001323 -0.000659 -0.000067 0.001471 0.723 0.4657 0.5103 -0.6569 0.2348 0.7164 -0.2138 0.8532 -0.4757 -0.0014 -0.001 0.0024 -0.191 -0.13 0.321 -0.068 -0.046 0.115 -0.064 -0.043 0.107 1 C 13 0.9225 0.2268 0.3124 -0.337 0.8678 0.3652 -0.1883 -0.4422 0.877 -0.003 -0.001 0.004 -0.396 -0.134 0.53 -0.141 -0.048 0.189 -0.132 -0.045 0.177 2 C 13 0.9564 0.005 0.2921 -0.1935 0.7599 0.6206 -0.2189 -0.65 0.7277 -0.0023 5.0E-4 0.0018 -0.31 0.064 0.246 -0.111 0.023 0.088 -0.103 0.021 0.082 3 C 13 0.9227 0.0233 0.3849 -0.3397 0.5217 0.7826 0.1826 0.8528 -0.4893 -0.0045 -0.0021 0.0066 -0.608 -0.281 0.889 -0.217 -0.1 0.317 -0.203 -0.094 0.296 4 C 13 -0.3185 0.236 0.9181 0.9 0.3792 0.2147 -0.2975 0.8947 -0.3332 -0.0079 -0.0013 0.0092 -1.058 -0.17 1.228 -0.378 -0.061 0.438 -0.353 -0.057 0.41 5 C 13 0.0118 0.2814 0.9595 0.8171 0.5504 -0.1715 -0.5764 0.786 -0.2235 -7.0E-4 -5.0E-4 0.0013 -0.383 -0.285 0.668 -0.137 -0.102 0.238 -0.128 -0.095 0.223 6 H 1 0.9693 0.1501 0.1946 -0.1911 -0.038 0.9808 -0.1547 0.9879 0.0082 -8.0E-4 -5.0E-4 0.0013 -0.416 -0.255 0.672 -0.149 -0.091 0.24 -0.139 -0.085 0.224 7 H 1 0.9545 -0.2324 -0.187 0.1756 -0.0691 0.982 0.2412 0.9702 0.0252 -9.0E-4 -8.0E-4 0.0017 -0.464 -0.428 0.892 -0.165 -0.153 0.318 -0.155 -0.143 0.297 8 H 1 0.6058 -0.0904 0.7904 0.69 -0.4349 -0.5786 0.3961 0.8959 -0.2011 -0.0033 -0.0026 0.0058 -1.742 -1.374 3.115 -0.622 -0.49 1.112 -0.581 -0.458 1.039 9 H 1 0.758 0.5923 0.2732 -0.5614 0.3792 0.7356 -0.3321 0.7109 -0.6199 -0.0089 -0.003 0.0119 -4.774 -1.598 6.371 -1.703 -0.57 2.273 -1.592 -0.533 2.125 10 H 1 -0.0197 0.4395 0.898 0.4396 0.8105 -0.387 0.898 -0.3872 0.2092 -0.0011 -6.0E-4 0.0017 -0.148 -0.081 0.229 -0.053 -0.029 0.082 -0.049 -0.027 0.076 11 C 13 0.2257 0.9571 -0.182 -0.4836 0.2722 0.8319 0.8457 -0.0997 0.5243 -0.0021 -5.0E-4 0.0026 -0.286 -0.067 0.353 -0.102 -0.024 0.126 -0.095 -0.023 0.118 12 C 13 -0.6374 -0.1804 0.7492 0.3004 0.8371 0.4571 0.7096 -0.5164 0.4794 -0.0014 -0.0013 0.0027 -0.243 -0.222 0.465 -0.087 -0.079 0.166 -0.081 -0.074 0.155 13 B 11 0.69 0.6012 0.4032 0.7233 -0.5948 -0.3509 -0.0289 -0.5337 0.8452 -0.008 -0.0057 0.0137 -0.308 -0.221 0.529 -0.11 -0.079 0.189 -0.103 -0.074 0.176 14 N 14 0.582 0.6983 -0.4168 -0.3038 0.6621 0.6851 0.7543 -0.2721 0.5974 -0.0012 -1.0E-4 0.0013 -0.047 -0.003 0.05 -0.017 -0.001 0.018 -0.016 -0.001 0.017 15 N 14 -0.3225 -0.3456 0.8812 0.5019 0.7269 0.4688 0.8025 -0.5935 0.061 -0.0035 -0.0016 0.0051 -0.133 -0.064 0.197 -0.048 -0.023 0.07 -0.045 -0.021 0.066 16 N 14 -0.1772 0.5284 0.8303 2.0E-4 0.8437 -0.5369 0.9842 0.095 0.1496 -0.0014 -0.001 0.0024 -0.184 -0.132 0.316 -0.066 -0.047 0.113 -0.061 -0.044 0.106 17 C 13 0.2923 0.7364 -0.6102 0.078 0.6175 0.7827 0.9531 -0.2764 0.1231 -4.0E-4 -4.0E-4 9.0E-4 -0.06 -0.056 0.116 -0.021 -0.02 0.041 -0.02 -0.019 0.039 18 C 13 -0.2625 0.9624 0.0695 -0.2967 -0.149 0.9433 0.9182 0.227 0.3246 -0.0014 -4.0E-4 0.0018 -0.053 -0.016 0.069 -0.019 -0.006 0.024 -0.018 -0.005 0.023 19 N 14 0.1554 0.5078 0.8473 0.222 0.8179 -0.5309 0.9626 -0.2706 -0.0143 -5.0E-4 -2.0E-4 6.0E-4 -0.017 -0.007 0.024 -0.006 -0.003 0.009 -0.006 -0.002 0.008 20 N 14 0.7809 0.5142 -0.3548 -0.1583 0.7123 0.6838 0.6043 -0.4778 0.6376 -0.001 -9.0E-4 0.0019 -0.519 -0.485 1.004 -0.185 -0.173 0.358 -0.173 -0.162 0.335 21 H 1 0.8793 0.3071 0.364 -0.4695 0.4311 0.7705 -0.0797 0.8484 -0.5233 -0.316 -0.3107 0.6267 -12.186 -11.984 24.17 -4.348 -4.276 8.625 -4.065 -3.998 8.062 22 N 14 -0.4711 0.3366 0.8153 0.8732 0.3089 0.377 -0.125 0.8895 -0.4394 -0.4478 -0.4394 0.8872 -60.092 -58.959 119.051 -21.442 -21.038 42.481 -20.045 -19.667 39.711 23 C 13 0.8017 -0.1362 -0.582 -0.245 0.8133 -0.5277 0.5452 0.5656 0.6187 -0.0589 0.0027 0.0563 -31.451 1.425 30.027 -11.223 0.508 10.714 -10.491 0.475 10.016 24 H 1 0.0368 0.4114 0.9107 0.026 0.9106 -0.4124 0.999 -0.0389 -0.0228 -0.0584 0.0019 0.0565 -31.151 1.031 30.12 -11.115 0.368 10.747 -10.391 0.344 10.047 25 H 1 -0.3598 0.8778 -0.3164 0.8423 0.1597 -0.5148 0.4013 0.4517 0.7968 -0.0155 -0.007 0.0225 -2.081 -0.934 3.015 -0.743 -0.333 1.076 -0.694 -0.311 1.006 26 C 13 0.9899 0.0448 -0.1342 -0.0924 0.9231 -0.3733 0.1072 0.3819 0.918 -0.0064 -0.0051 0.0114 -3.407 -2.699 6.106 -1.216 -0.963 2.179 -1.136 -0.9 2.037 27 H 1 -0.4864 0.8683 0.0977 -0.5728 -0.4013 0.7148 0.6598 0.2917 0.6925 -0.0072 -0.0057 0.0129 -3.841 -3.033 6.874 -1.371 -1.082 2.453 -1.281 -1.012 2.293 28 H 1 0.7393 -0.5251 0.4217 -0.6491 -0.3888 0.6538 0.1794 0.7571 0.6282 -0.0067 -0.0049 0.0116 -3.582 -2.607 6.189 -1.278 -0.93 2.208 -1.195 -0.869 2.064 29 H 1 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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)|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) GINC-NODO02 BPR 2024-07-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-819.0026019 S2=0.754783 S2-1=0. S2A=0.750014 RMSD=7.899e-09 Dipole=-4.768448,-0.4368564,-0.6791362 Quadrupole=-3.2362337,1.1471558,2.0890779,5.6060522,-9.7216022,-4.4044586 PG=C01 [X(C12H14B1N6)] 0 -2.0626248532 0.272504158 0.7602216395 0 -3.2809465037 -0.3791424537 0.8527324817 0 -3.8839837245 -0.8537406735 -0.3119890022 0 -3.2437204138 -0.658418495 -1.5316381903 0 -2.0255774901 0.0047884433 -1.5578851415 0 -1.520377734 0.6598699239 1.6243272058 0 -3.7434040672 -0.5146763605 1.8304853395 0 -4.842693344 -1.3740762376 -0.2653458364 0 -3.6674343836 -1.0186901729 -2.4690414029 0 -1.4806460269 0.1680276553 -2.4897142282 0 1.8231532236 0.7667538412 0.514368796 0 1.9321790732 0.4614981942 -0.9657120803 0 -0.0891092136 1.2483013855 -0.4991990942 0 -1.460145658 0.4572539777 -0.4277709203 0 0.6540305957 1.150509956 0.8351620924 0 0.8300288568 0.651538303 -1.5720674762 0 3.1390049021 -0.0230405645 -1.6030948389 0 2.9184368524 0.599747967 1.4477282432 0 4.1079262696 -0.4132927739 -2.0989106611 0 3.8037923091 0.4550589326 2.1770344548 0 -0.3159545673 2.4224850455 -0.7627398316 0 -0.93224505 -0.9294709892 -4.5104510051 0 -0.5297996473 -1.9824034147 -3.7064507199 0 -1.2725078534 -2.7496076977 -3.4773361207 0 0.2873905298 -1.7882986317 -3.0098654541 0 0.0915531404 0.0152356904 -4.915554958 0 -0.3809777694 0.9219340464 -5.3224431554 0 0.6883937657 0.3010859044 -4.0381670367 0 0.7620693595 -0.4062562223 -5.689534782 0 -1.937171688 -1.2087689695 -5.510163528 0 -2.7401974889 -1.8231119419 -5.0758172646 0 -2.3798430597 -0.2690977633 -5.8736359592 0 -1.526192351 -1.7562894428 -6.3815170881