Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 61 61 317 (5D, 7F) def2SVP 87 87 C1[X(C15H13BN2)] C1[X(C15H13BN2)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 218.98489999999993 0 1 AuxInfo=1/0/N:9,12,5,7,6,8,25,27,19,20,3,4,1,2,18,17,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4/rA:31nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNNC3HC3HHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s18s19;s1s5;s25;s2s7;s27;s23;s24;s17;/rC:-1.267,-.8947,.5222;.4732,.8587,.6208;-1.7657,.3267,.0108;-.7235,1.3751,.0659;-3.4353,-1.8927,.0385;-3.0725,.4423,-.4705;1.4821,3.0514,.2724;-.8232,2.7018,-.3615;-3.9101,-.6743,-.4553;-4.0935,-2.7675,.0449;-3.4422,1.3963,-.8603;.2857,3.5432,-.2552;2.354,3.7092,.3456;-1.7589,3.0832,-.7831;-4.9347,-.5962,-.8314;.2193,4.5829,-.5895;.2729,-.7153,1.0122;1.3362,-1.6988,.2435;3.5771,-1.4327,-.2898;2.8864,-1.3083,-1.4325;4.6617,-1.4483,-.164;3.2858,-1.189,-2.4418;1.4981,-1.4056,-1.2084;2.7122,-1.6265,.8102;-2.1272,-1.9965,.5216;-1.7709,-2.9587,.9053;1.5694,1.7236,.7035;2.52,1.3589,1.1071;1.0069,-.5562,-1.4903;2.8033,-.9002,1.5193;.3879,-.9036,2.2354; /usr/local/CompChem/Gaussian/g16/g16 Output=29_HAT_p.log chk=29_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 14 12 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 2 0 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 24 25 27 3 17 25 4 17 27 4 6 8 9 10 25 9 11 12 13 27 12 14 15 16 18 31 23 24 20 21 24 22 23 29 30 26 28 1.4149 1.6258 1.3979 1.4166 1.6343 1.3987 1.4793 1.3974 1.3974 1.3978 1.0948 1.3983 1.3959 1.0949 1.397 1.0946 1.3988 1.396 1.0949 1.0942 1.0942 1.6397 1.2429 1.49 1.4899 1.341 1.092 1.4126 1.092 1.4097 1.0209 1.0192 1.0955 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 1 1 5 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 27 27 27 17 25 25 17 27 27 4 6 6 3 8 8 10 25 25 9 11 11 13 27 27 12 14 14 6 15 15 8 16 16 2 18 31 18 31 31 23 24 24 21 24 24 22 23 23 20 29 29 19 30 30 5 26 26 7 28 28 110.3398 117.6024 132.0577 109.9595 117.3743 132.6442 110.4857 121.705 127.8077 110.5718 121.7454 127.6793 119.6291 120.3009 120.07 119.423 120.6964 119.8804 119.7254 120.2614 120.0131 119.4886 120.6251 119.8853 119.8156 120.1136 120.0706 119.7958 120.1225 120.0807 98.6351 113.9963 111.5662 112.6992 111.7288 108.0907 114.1571 113.0487 105.1108 127.6641 111.154 121.0981 127.541 111.4344 120.9763 105.9905 112.3658 111.8733 106.0208 112.4398 112.9094 121.1512 119.4778 119.3709 121.3243 119.746 118.9286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 17 17 25 25 3 3 3 25 25 25 3 3 17 17 17 17 27 27 4 4 4 27 27 27 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 25 25 9 9 10 10 3 3 11 11 13 13 27 27 12 12 13 13 4 4 14 14 1 1 2 2 31 31 17 17 24 24 17 17 23 23 21 21 24 24 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 3 3 3 3 17 17 17 17 17 17 25 25 25 25 4 4 4 4 17 17 17 17 17 17 27 27 27 27 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 25 25 25 25 9 9 9 9 12 12 12 12 27 27 27 27 12 12 12 12 18 18 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 24 23 23 23 23 4 6 4 6 2 18 31 2 18 31 5 26 5 26 3 8 3 8 1 18 31 1 18 31 7 28 7 28 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 26 1 26 5 15 5 15 8 16 8 16 2 28 2 28 7 16 7 16 23 24 23 24 23 24 20 29 20 29 19 30 19 30 22 23 22 23 18 30 18 30 18 29 18 29 0.797 -179.6291 -179.0839 0.49 -0.9006 -120.5601 116.6589 178.9573 59.2978 -63.4832 -0.2853 179.6582 179.8651 -0.1914 -0.3326 -179.6992 178.1759 -1.1907 0.7219 121.3457 -116.7136 -177.4774 -56.8536 65.0871 0.8634 -178.7507 178.9574 -0.6567 -0.2948 179.0246 -179.836 -0.5166 -0.3322 179.8473 179.1626 -0.6579 0.6809 -179.6874 -178.5698 1.0619 -179.7365 0.1049 0.2394 -179.9192 -0.0711 179.9853 179.9047 -0.0389 -0.0399 -179.8814 179.782 -0.0595 179.3605 -0.2839 -0.5043 179.8514 -0.0397 179.5775 -179.904 -0.2869 0.1858 179.8303 -179.4487 0.1958 66.2636 -173.6486 -45.1037 74.9841 -169.0773 -48.9895 129.5957 7.1167 5.154 -117.325 -130.2712 -6.4387 -5.1323 118.7002 -0.7565 176.7059 -177.4199 0.0425 3.3211 -120.2171 -173.5946 62.8672 -3.3862 119.4055 174.2672 -62.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 335 A 317 A 541 335 1178.5241190678 31 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 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00503 0.00929 0.00990 0.01067 0.01107 0.01298 0.01557 0.01649 0.01814 0.02070 0.02112 0.02113 0.02116 0.02119 0.02128 0.02129 0.02131 0.02134 0.02137 0.02142 0.02257 0.02320 0.02431 0.04122 0.04681 0.05228 0.05478 0.06819 0.10820 0.15081 0.15953 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16041 0.16095 0.20186 0.21387 0.21690 0.21861 0.22000 0.22043 0.22362 0.22590 0.22646 0.22736 0.24392 0.24501 0.24687 0.25031 0.27228 0.32422 0.33332 0.34189 0.34221 0.34249 0.34260 0.34268 0.34289 0.34333 0.34342 0.34569 0.34589 0.37429 0.40063 0.40426 0.41850 0.41924 0.42096 0.44144 0.44241 0.44396 0.44806 0.45698 0.45934 0.45991 0.46021 0.46208 0.46240 0.48661 0.60760 -5.36265216e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.67226 3.06486 2.63944 2.66957 3.07896 2.63502 2.79578 2.63776 2.63763 2.63767 2.06575 2.64535 2.63832 2.06619 2.63817 2.06574 2.64264 2.63728 2.06636 2.06511 2.06496 3.04167 2.32529 2.53499 2.53991 2.56593 2.05059 2.61159 2.05046 2.60767 1.92109 1.91298 2.07007 2.07081 1.91063 2.06585 2.30588 1.90717 2.06713 2.30880 1.93336 2.11564 2.23416 1.93459 2.11536 2.23324 2.09057 2.09649 2.09608 2.08323 2.10731 2.09264 2.09007 2.09716 2.09594 2.08293 2.10741 2.09284 2.09855 2.09279 2.09184 2.09733 2.09315 2.09270 1.73880 1.90218 2.03924 1.88320 2.00265 1.88877 2.20858 2.24822 1.82434 2.28536 1.85155 2.14626 2.28451 1.85208 2.14658 1.94990 2.10549 2.22780 1.94685 2.13082 2.20545 2.10654 2.09470 2.08185 2.10645 2.09945 2.07724 -0.01957 3.11537 -3.12281 0.01213 0.01945 -1.94984 2.18657 3.11554 1.14626 -1.00052 -0.00810 -3.13504 -3.10094 0.05530 0.00290 -3.13623 3.13199 -0.00713 -0.01309 1.97093 -2.20557 -3.13983 -1.15581 0.95087 0.00545 3.13599 3.13110 -0.02155 0.01074 -3.13353 -3.12363 0.01529 -0.00840 3.13551 3.12530 -0.01398 0.00470 -3.13547 -3.13397 0.00905 3.13566 -0.00417 0.00342 -3.13641 0.00050 3.12755 -3.13171 -0.00466 0.00051 3.14034 3.13980 -0.00354 -3.13743 0.00158 -0.00111 3.13790 -0.00144 -3.13212 3.13486 0.00419 -0.00052 -3.13952 3.13966 0.00066 0.20936 -3.01174 -1.66294 1.39914 2.44372 -0.77738 3.06793 -0.07143 -0.00969 3.13413 -3.06518 0.06492 0.01044 3.14054 0.00009 3.13587 -3.13461 0.00116 -0.00740 -3.13690 3.14039 0.01089 0.00542 -3.13860 -3.14141 -0.00224 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00008 0.00009 -0.00021 -0.00004 -0.00015 0.00002 0.00010 0.00006 -0.00004 -0.00008 -0.00013 0.00002 0.00001 0.00016 0.00001 0.00009 -0.00012 -0.00003 0.00001 -0.00014 -0.00010 -0.00026 0.00004 0.00009 0.00012 0.00017 2.67226 3.06484 2.63945 2.66957 3.07892 2.63502 2.79578 2.63776 2.63763 2.63767 2.06575 2.64535 2.63831 2.06619 2.63817 2.06574 2.64264 2.63728 2.06636 2.06511 2.06496 3.04160 2.32532 2.53497 2.53991 2.56590 2.05060 2.61160 2.05045 2.60770 1.92108 1.91298 2.07007 2.07081 1.91063 2.06585 2.30588 1.90717 2.06713 2.30880 1.93336 2.11564 2.23416 1.93458 2.11535 2.23325 2.09056 2.09649 2.09610 2.08323 2.10730 2.09265 2.09007 2.09716 2.09594 2.08293 2.10741 2.09284 2.09856 2.09278 2.09184 2.09733 2.09315 2.09270 1.73881 1.90230 2.03913 1.88334 2.00253 1.88876 2.20857 2.24822 1.82436 2.28537 1.85155 2.14625 2.28451 1.85209 2.14657 1.94988 2.10552 2.22779 1.94685 2.13076 2.20551 2.10654 2.09471 2.08185 2.10645 2.09943 2.07725 -0.01952 3.11542 -3.12280 0.01215 0.01936 -1.95012 2.18629 3.11549 1.14601 -1.00077 -0.00810 -3.13504 -3.10098 0.05526 0.00281 -3.13637 3.13197 -0.00720 -0.01298 1.97121 -2.20527 -3.13981 -1.15561 0.95109 0.00549 3.13607 3.13123 -0.02137 0.01077 -3.13344 -3.12360 0.01537 -0.00843 3.13551 3.12528 -0.01397 0.00476 -3.13544 -3.13397 0.00902 3.13566 -0.00417 0.00342 -3.13640 0.00049 3.12754 -3.13172 -0.00467 0.00052 3.14035 3.13979 -0.00356 -3.13744 0.00157 -0.00112 3.13788 -0.00143 -3.13216 3.13486 0.00414 -0.00053 -3.13954 3.13968 0.00067 0.20928 -3.01165 -1.66315 1.39911 2.44357 -0.77736 3.06803 -0.07137 -0.00973 3.13406 -3.06531 0.06494 0.01046 3.14070 0.00010 3.13597 -3.13474 0.00113 -0.00739 -3.13704 3.14028 0.01063 0.00546 -3.13851 -3.14129 -0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001005 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.651005e-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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 24 25 27 3 17 25 4 17 27 4 6 8 9 10 25 9 11 12 13 27 12 14 15 16 18 31 23 24 20 21 24 22 23 29 30 26 28 1.4141 1.6219 1.3967 1.4127 1.6293 1.3944 1.4795 1.3958 1.3958 1.3958 1.0931 1.3999 1.3961 1.0934 1.3961 1.0931 1.3984 1.3956 1.0935 1.0928 1.0927 1.6096 1.2305 1.3415 1.3441 1.3578 1.0851 1.382 1.0851 1.3799 1.0166 1.0123 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 1 1 5 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 27 27 27 17 25 25 17 27 27 4 6 6 3 8 8 10 25 25 9 11 11 13 27 27 12 14 14 6 15 15 8 16 16 2 18 31 18 31 31 23 24 24 21 24 24 22 23 23 20 29 29 19 30 30 5 26 26 7 28 28 109.4712 118.3643 132.1173 109.2725 118.4377 132.2848 110.7736 121.2175 128.0077 110.8437 121.201 127.9552 119.7808 120.1203 120.0967 119.3604 120.74 119.8995 119.7523 120.1586 120.0884 119.3431 120.7459 119.9109 120.2382 119.9081 119.8536 120.1681 119.9287 119.9031 99.6259 108.9871 116.84 107.8991 114.7432 108.2186 126.5421 128.8135 104.5272 130.9414 106.086 122.9714 130.893 106.1163 122.9898 111.7208 120.6354 127.6437 111.5463 122.087 126.3631 120.6961 120.0175 119.2811 120.6904 120.2895 119.0171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 17 17 25 25 3 3 3 25 25 25 3 3 17 17 17 17 27 27 4 4 4 27 27 27 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 25 25 9 9 10 10 3 3 11 11 13 13 27 27 12 12 13 13 4 4 14 14 1 1 2 2 31 31 17 17 24 24 17 17 23 23 21 21 24 24 20 20 21 21 19 19 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 3 3 3 3 17 17 17 17 17 17 25 25 25 25 4 4 4 4 17 17 17 17 17 17 27 27 27 27 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 25 25 25 25 9 9 9 9 12 12 12 12 27 27 27 27 12 12 12 12 18 18 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 24 23 23 23 4 6 4 6 2 18 31 2 18 31 5 26 5 26 3 8 3 8 1 18 31 1 18 31 7 28 7 28 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 26 1 26 5 15 5 15 8 16 8 16 2 28 2 28 7 16 7 16 23 24 23 24 23 24 20 29 20 29 19 30 19 30 22 23 22 23 18 30 18 30 18 29 18 -1.1211 178.4978 -178.9237 0.6951 1.1143 -111.7174 125.2813 178.5074 65.6757 -57.3256 -0.464 -179.6247 -177.6707 3.1686 0.1659 -179.6927 179.45 -0.4086 -0.7499 112.926 -126.3698 -179.899 -66.2231 54.4811 0.3124 179.6788 179.399 -1.2346 0.6156 -179.5378 -178.9707 0.8759 -0.4814 179.6513 179.0662 -0.801 0.2692 -179.6492 -179.5632 0.5183 179.6604 -0.239 0.1961 -179.7033 0.0287 179.1956 -179.4338 -0.267 0.029 179.9285 179.8975 -0.2031 -179.7613 0.0904 -0.0633 179.7883 -0.0827 -179.4571 179.6142 0.2398 -0.0296 -179.8813 179.8896 0.0379 11.9956 -172.5599 -95.2793 80.1651 140.0151 -44.5405 175.7792 -4.0929 -0.5552 179.5726 -175.622 3.7195 0.5983 179.9398 0.0054 179.6722 -179.6002 0.0667 -0.4242 -179.7314 179.931 0.6238 0.3106 -179.8284 -179.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0239588066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.98489999999993 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AuxInfo=1/0/N:9,12,5,7,6,8,25,27,19,20,3,4,1,2,18,17,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4/rA:31nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNNC3HC3HHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s18s19;s1s5;s25;s2s7;s27;s23;s24;s17;/rC:.6316,-1.1245,-.6967;.0965,1.2991,-.6052;1.6387,-.4132,-.0042;1.3231,1.0314,.0424;1.8644,-3.1749,-.2689;2.7448,-1.0693,.5385;.3831,3.6469,-.0609;2.0716,2.0553,.6251;2.8532,-2.4547,.4032;1.9597,-4.2587,-.3753;3.5217,-.5109,1.0675;1.5959,3.3662,.5711;.0188,4.6767,-.1027;3.0229,1.8404,1.1196;3.7164,-2.9764,.8239;2.1754,4.1751,1.0226;-.53,-.0956,-1.1682;-1.8731,-.4056,-.3373;-3.975,-.3354,.474;-3.2555,-1.168,1.2695;-5.0164,-.0336,.518;-3.5442,-1.7379,2.1465;-1.9795,-1.1916,.7446;-3.1035,.1098,-.5018;.76,-2.5103,-.8149;-.0012,-3.0874,-1.3512;-.3603,2.616,-.6441;-1.3052,2.8587,-1.1432;-1.1771,-1.7139,1.0864;-3.3218,.7506,-1.2545;-.8119,-.0871,-2.366; 0.5031556 0.4441245 0.2625057 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= 334 334 334 334 334 MxSgAt= 31 MxSgA2= 31. 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= 334 334 334 334 334 MxSgAt= 31 MxSgA2= 31. 1 -2.38716001e+00 -3.48022089e-01 1.12751930e+00 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 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 6 6 6 1 1 7 7 6 1 6 1 1 1 1 -0.003771928 0.000708038 -0.003305861 0.010925376 0.003618566 -0.010099287 0.000767622 -0.002030771 0.000691668 -0.002256050 -0.004471015 0.000382754 -0.000306921 0.000278000 -0.000188180 -0.000179450 0.000607055 -0.000136749 0.000920882 0.001920515 0.000151224 0.000821712 0.000135793 0.000857476 0.001332334 -0.000036980 0.000306215 0.000900593 0.000848329 0.000232927 0.000267416 -0.000795129 0.000468872 0.000742288 -0.001723548 0.000469518 -0.000896554 -0.000856448 0.000236847 0.000835105 -0.000845908 0.000817610 0.001059487 -0.000023348 0.000413006 0.000235560 -0.001148302 0.000383330 -0.030557106 -0.017387538 0.020478374 0.077013325 0.104148269 -0.035552452 0.004137472 -0.007520711 0.019067562 -0.015243354 -0.003562217 -0.013332005 -0.002375561 0.001381723 0.000385432 -0.001254754 0.000982134 0.002053885 0.040234682 -0.032510175 0.084384700 -0.059118523 -0.012326891 -0.080121687 0.002488519 -0.001145646 0.000665811 -0.000825627 0.000092577 -0.000048787 -0.001494235 -0.004429529 -0.000070835 0.001635357 0.001115638 0.000877889 -0.020939800 -0.010918105 -0.004071218 -0.007131989 -0.014267360 0.018187015 0.002034122 0.000162984 -0.004585053 0.104148269 0.021242671 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -713.065855923944 -713.065856998349 -0.000001074405 -713.065857085142 -0.000000086793 -713.065857088953 -0.000000003811 -713.065857091100 -0.000000002147 -713.065857091142 -0.000000000042 -713.065857091145 -0.000000000003 -713.065857091 7 7.051001860626e+02 -4.009459756945e+03 1.412294529203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572631216 LenY= 1572518550 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT6767.600S 2024-09-21T12:34:36.000 Mulliken charges: 1 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 C C C C C C C C C H H C H H H H B C C C H H N N C H C H H H H 0.037885 -0.000290 0.014221 0.027826 -0.007265 -0.065199 -0.011375 -0.061180 -0.027171 0.007303 -0.006400 -0.024358 0.007928 0.002621 0.007347 0.012911 -0.159412 0.231227 0.029201 0.045923 0.076531 0.078336 -0.196352 -0.197443 -0.078611 -0.001282 -0.089446 -0.033794 0.227098 0.218578 -0.065357 -0.00000 -14.54152 -14.53760 -10.38781 -10.37556 -10.37435 -10.28277 -10.28203 -10.28099 -10.27962 -10.27886 -10.27848 -10.27806 -10.27793 -10.27621 -10.27489 -10.25521 -10.25499 -6.78037 -1.17514 -1.03492 -0.93987 -0.91365 -0.89807 -0.84814 -0.81794 -0.80584 -0.78480 -0.77839 -0.75011 -0.70375 -0.69397 -0.67300 -0.64204 -0.63498 -0.61604 -0.60197 -0.58322 -0.57302 -0.56299 -0.55762 -0.55040 -0.53296 -0.51056 -0.49395 -0.48603 -0.48117 -0.46602 -0.45386 -0.44771 -0.43976 -0.42411 -0.40383 -0.40207 -0.39115 -0.37847 -0.35263 -0.34154 -0.33097 -0.30557 -0.29687 -0.26525 0.04879 0.05867 0.06986 0.07605 0.10170 0.10681 0.12748 0.14142 0.15847 0.16201 0.16626 0.17582 0.19143 0.20985 0.21980 0.22608 0.22811 0.23671 0.24568 0.24911 0.27059 0.28230 0.28792 0.29533 0.30653 0.31632 0.32681 0.35257 0.35845 0.36639 0.37800 0.38789 0.39763 0.40299 0.40475 0.41981 0.42892 0.43896 0.45219 0.46551 0.47122 0.48277 0.49140 0.50097 0.50497 0.51064 0.51695 0.52702 0.53760 0.54767 0.55829 0.57249 0.57436 0.58027 0.58356 0.59037 0.59395 0.59882 0.60464 0.61018 0.61243 0.62773 0.63252 0.64204 0.67468 0.67553 0.68744 0.69398 0.69792 0.71009 0.72390 0.73043 0.74031 0.74763 0.75077 0.76050 0.76616 0.77759 0.78429 0.78750 0.79397 0.79750 0.80090 0.80417 0.80861 0.82253 0.82971 0.83431 0.83780 0.85582 0.85855 0.86355 0.86683 0.87862 0.88482 0.89055 0.91558 0.92164 0.92450 0.93974 0.94351 0.95734 0.99499 1.00861 1.02652 1.03246 1.04898 1.06172 1.06782 1.08753 1.10288 1.13549 1.15478 1.20039 1.20538 1.21752 1.23643 1.23947 1.25198 1.26546 1.29429 1.30970 1.31629 1.33435 1.34839 1.35671 1.36007 1.36347 1.37038 1.37435 1.40171 1.41911 1.42538 1.43205 1.43846 1.45292 1.46870 1.47782 1.52512 1.53949 1.56656 1.60010 1.63853 1.65107 1.65832 1.68141 1.70816 1.72059 1.73541 1.76717 1.77625 1.77790 1.79990 1.80356 1.81093 1.81626 1.83448 1.84113 1.84736 1.86258 1.87223 1.87634 1.88104 1.88558 1.88990 1.90234 1.91744 1.92356 1.92554 1.94198 1.94811 1.95480 1.98085 1.99279 2.00054 2.03900 2.04980 2.05228 2.05956 2.06565 2.07312 2.08241 2.08496 2.09598 2.10222 2.10758 2.12051 2.13124 2.16359 2.17553 2.19065 2.19725 2.20607 2.22886 2.24584 2.25962 2.27849 2.28932 2.29557 2.31290 2.34508 2.35760 2.36071 2.36417 2.40745 2.41464 2.41622 2.42072 2.42974 2.43481 2.44588 2.45310 2.48200 2.50743 2.50957 2.55048 2.56715 2.57768 2.60788 2.65403 2.69565 2.70001 2.70730 2.72154 2.73238 2.74390 2.77536 2.77876 2.78366 2.80146 2.81114 2.83433 2.83766 2.84692 2.86289 2.89472 2.92017 2.93698 2.94812 2.96738 2.99119 3.04616 3.06035 3.09502 3.11498 3.17033 3.17949 3.18571 3.22874 3.29059 3.40259 3.43621 3.59935 3.64550 3.69043 3.75927 1-A. Mulliken charges: 1 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 C C C C C C C C C H H C H H H H B C C C H H N N C H C H H H H -0.045447 0.043529 0.040915 0.022151 -0.009871 -0.066317 -0.007798 -0.065549 -0.026151 0.005623 -0.004309 -0.026964 0.002875 -0.006656 0.007277 0.005297 -0.123973 0.235995 0.042118 0.048614 0.069065 0.070228 -0.138464 -0.125399 -0.107476 -0.000564 -0.091833 -0.025030 0.189402 0.181792 -0.093081 -0.00000 -2.75457672e+00 -5.76006413e-01 1.15729868e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0014 -1.4641 2.9416 7.7341 -78.6541 -101.3722 -106.7772 0.6316 2.4966 -4.8299 16.9471 -5.7710 -11.1760 0.6316 2.4966 -4.8299 -111.1734 -8.8728 21.7048 -11.0090 4.4442 19.4741 -22.2061 -8.5649 10.6893 18.6638 -2351.5020 -2470.6585 -458.4545 -30.3158 30.8323 -8.7098 8.8895 -18.1490 -27.5236 -876.9686 -503.7047 -515.4717 -53.6628 15.3850 24.4912 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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) 0 1-A -713.0658571 5.856E-9 6.194E-6 8.5576816,-1.3988875,-7.1587941,-7.6236193,3.0364924,3.0170463 C01 [X(C15H13B1N2)] 2.2765784 -1.5570793 -1.2851114 -0.000001724 0.000006233 0.000007464 -0.000004680 -0.000005709 0.000004283 0.000002691 -0.000002384 0.000001593 0.000003496 0.000001853 -0.000007079 0.000003979 -0.000003562 0.000000541 -0.000003446 -0.000003646 -0.000001420 0.000000233 -0.000000181 0.000001169 -0.000000831 0.000002844 0.000003320 0.000001781 0.000003911 -0.000002618 -0.000000857 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AuxInfo=1/0/N:9,12,5,7,6,8,25,27,19,20,3,4,1,2,18,17,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4/rA:31nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNNC3HC3HHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s18s19;s1s5;s25;s2s7;s27;s23;s24;s17;/rC:-1.0899,-.7229,.5264;.4613,1.1966,.8055;-1.6431,.455,-.027;-.7219,1.5994,.1472;-3.0749,-1.9262,-.1939;-2.8948,.4454,-.6447;1.2663,3.4803,.6412;-.9116,2.9229,-.2536;-3.6089,-.7515,-.7261;-3.6429,-2.8581,-.2568;-3.3176,1.362,-1.065;.089,3.8632,-.0039;2.044,4.2233,.8368;-1.8329,3.2278,-.7576;-4.5901,-.768,-1.207;-.0507,4.9022,-.3121;.3794,-.3977,1.1312;1.4906,-1.1431,.2367;3.4483,-1.8912,-.5932;2.4788,-2.1904,-1.4955;4.517,-2.079,-.609;2.5329,-2.6917,-2.4563;1.297,-1.7242,-.9568;2.8117,-1.2567,.4566;-1.8211,-1.9089,.4285;-1.421,-2.836,.8532;1.4483,2.1529,1.0416;2.3759,1.8748,1.5545;.3659,-1.7798,-1.3609;3.2498,-.8987,1.2961;.5728,-.6932,2.3099; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 87 C1[X(C15H13BN2)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 218.98489999999993 AuxInfo=1/0/N:9,12,5,7,6,8,25,27,19,20,3,4,1,2,18,17,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4/rA:31nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNNC3HC3HHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s18s19;s1s5;s25;s2s7;s27;s23;s24;s17;/rC:-1.0899,-.7229,.5264;.4613,1.1966,.8055;-1.6431,.455,-.027;-.7219,1.5994,.1472;-3.0749,-1.9262,-.1939;-2.8948,.4454,-.6447;1.2663,3.4803,.6412;-.9116,2.9229,-.2536;-3.6089,-.7515,-.7261;-3.6429,-2.8581,-.2568;-3.3176,1.362,-1.065;.089,3.8632,-.0039;2.044,4.2233,.8368;-1.8329,3.2278,-.7576;-4.5901,-.768,-1.207;-.0507,4.9022,-.3121;.3794,-.3977,1.1312;1.4906,-1.1431,.2367;3.4483,-1.8912,-.5932;2.4788,-2.1904,-1.4955;4.517,-2.079,-.609;2.5329,-2.6917,-2.4563;1.297,-1.7242,-.9568;2.8117,-1.2567,.4566;-1.8211,-1.9089,.4285;-1.421,-2.836,.8532;1.4483,2.1529,1.0416;2.3759,1.8748,1.5545;.3659,-1.7798,-1.3609;3.2498,-.8987,1.2961;.5728,-.6932,2.3099; 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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 14 12 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 2 0 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_HAT_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 24 25 27 3 17 25 4 17 27 4 6 8 9 10 25 9 11 12 13 27 12 14 15 16 18 31 23 24 20 21 24 22 23 29 30 26 28 1.4141 1.6219 1.3967 1.4127 1.6293 1.3944 1.4795 1.3958 1.3958 1.3958 1.0931 1.3999 1.3961 1.0934 1.3961 1.0931 1.3984 1.3956 1.0935 1.0928 1.0927 1.6096 1.2305 1.3415 1.3441 1.3578 1.0851 1.382 1.0851 1.3799 1.0166 1.0123 1.0954 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 1 1 5 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 27 27 27 17 25 25 17 27 27 4 6 6 3 8 8 10 25 25 9 11 11 13 27 27 12 14 14 6 15 15 8 16 16 2 18 31 18 31 31 23 24 24 21 24 24 22 23 23 20 29 29 19 30 30 5 26 26 7 28 28 109.4712 118.3643 132.1173 109.2725 118.4377 132.2848 110.7736 121.2175 128.0077 110.8437 121.201 127.9552 119.7808 120.1203 120.0967 119.3604 120.74 119.8995 119.7523 120.1586 120.0884 119.3431 120.7459 119.9109 120.2382 119.9081 119.8536 120.1681 119.9287 119.9031 99.6259 108.9871 116.84 107.8991 114.7432 108.2186 126.5421 128.8135 104.5272 130.9414 106.086 122.9714 130.893 106.1163 122.9898 111.7208 120.6354 127.6437 111.5463 122.087 126.3631 120.6961 120.0175 119.2811 120.6904 120.2895 119.0171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 17 17 25 25 3 3 3 25 25 25 3 3 17 17 17 17 27 27 4 4 4 27 27 27 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 25 25 9 9 10 10 3 3 11 11 13 13 27 27 12 12 13 13 4 4 14 14 1 1 2 2 31 31 17 17 24 24 17 17 23 23 21 21 24 24 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 3 3 3 3 17 17 17 17 17 17 25 25 25 25 4 4 4 4 17 17 17 17 17 17 27 27 27 27 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 25 25 25 25 9 9 9 9 12 12 12 12 27 27 27 27 12 12 12 12 18 18 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 24 23 23 23 23 4 6 4 6 2 18 31 2 18 31 5 26 5 26 3 8 3 8 1 18 31 1 18 31 7 28 7 28 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 26 1 26 5 15 5 15 8 16 8 16 2 28 2 28 7 16 7 16 23 24 23 24 23 24 20 29 20 29 19 30 19 30 22 23 22 23 18 30 18 30 18 29 18 29 -1.1211 178.4978 -178.9237 0.6951 1.1143 -111.7174 125.2813 178.5074 65.6757 -57.3256 -0.464 -179.6247 -177.6707 3.1686 0.1659 -179.6927 179.45 -0.4086 -0.7499 112.926 -126.3698 -179.899 -66.2231 54.4811 0.3124 179.6788 179.399 -1.2346 0.6156 -179.5378 -178.9707 0.8759 -0.4814 179.6513 179.0662 -0.801 0.2692 -179.6492 -179.5632 0.5183 179.6604 -0.239 0.1961 -179.7033 0.0287 179.1956 -179.4338 -0.267 0.029 179.9285 179.8975 -0.2031 -179.7613 0.0904 -0.0633 179.7883 -0.0827 -179.4571 179.6142 0.2398 -0.0296 -179.8813 179.8896 0.0379 11.9956 -172.5599 -95.2793 80.1651 140.0151 -44.5405 175.7792 -4.0929 -0.5552 179.5726 -175.622 3.7195 0.5983 179.9398 0.0054 179.6722 -179.6002 0.0667 -0.4242 -179.7314 179.931 0.6238 0.3106 -179.8284 -179.9897 -0.1286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00484 0.00838 0.00873 0.00924 0.01061 0.01152 0.01303 0.01495 0.01742 0.01820 0.01841 0.01921 0.02055 0.02147 0.02300 0.02337 0.02513 0.02577 0.02616 0.02874 0.02908 0.03035 0.03044 0.03479 0.04043 0.04436 0.04731 0.05635 0.08732 0.09835 0.10291 0.10562 0.10906 0.11026 0.11187 0.11328 0.11680 0.12156 0.12182 0.12205 0.12320 0.13075 0.15592 0.15914 0.18038 0.19202 0.19302 0.19319 0.19380 0.19477 0.19805 0.20862 0.21553 0.22493 0.23900 0.26445 0.27768 0.28209 0.31711 0.35241 0.35430 0.35838 0.36012 0.36112 0.36143 0.36321 0.36349 0.36683 0.36875 0.38449 0.38564 0.40359 0.42485 0.42688 0.42957 0.46280 0.46803 0.47132 0.47519 0.47918 0.48490 0.48527 0.48938 0.51839 0.52068 0.60370 Angle between quadratic step and forces= 66.73 degrees. 1 2 0.00028245 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.67226 3.06486 2.63944 2.66957 3.07896 2.63502 2.79578 2.63776 2.63763 2.63767 2.06575 2.64535 2.63832 2.06619 2.63817 2.06574 2.64264 2.63728 2.06636 2.06511 2.06496 3.04167 2.32529 2.53499 2.53991 2.56593 2.05059 2.61159 2.05046 2.60767 1.92109 1.91298 2.07007 2.07081 1.91063 2.06585 2.30588 1.90717 2.06713 2.30880 1.93336 2.11564 2.23416 1.93459 2.11536 2.23324 2.09057 2.09649 2.09608 2.08323 2.10731 2.09264 2.09007 2.09716 2.09594 2.08293 2.10741 2.09284 2.09855 2.09279 2.09184 2.09733 2.09315 2.09270 1.73880 1.90218 2.03924 1.88320 2.00265 1.88877 2.20858 2.24822 1.82434 2.28536 1.85155 2.14626 2.28451 1.85208 2.14658 1.94990 2.10549 2.22780 1.94685 2.13082 2.20545 2.10654 2.09470 2.08185 2.10645 2.09945 2.07724 -0.01957 3.11537 -3.12281 0.01213 0.01945 -1.94984 2.18657 3.11554 1.14626 -1.00052 -0.00810 -3.13504 -3.10094 0.05530 0.00290 -3.13623 3.13199 -0.00713 -0.01309 1.97093 -2.20557 -3.13983 -1.15581 0.95087 0.00545 3.13599 3.13110 -0.02155 0.01074 -3.13353 -3.12363 0.01529 -0.00840 3.13551 3.12530 -0.01398 0.00470 -3.13547 -3.13397 0.00905 3.13566 -0.00417 0.00342 -3.13641 0.00050 3.12755 -3.13171 -0.00466 0.00051 3.14034 3.13980 -0.00354 -3.13743 0.00158 -0.00111 3.13790 -0.00144 -3.13212 3.13486 0.00419 -0.00052 -3.13952 3.13966 0.00066 0.20936 -3.01174 -1.66294 1.39914 2.44372 -0.77738 3.06793 -0.07143 -0.00969 3.13413 -3.06518 0.06492 0.01044 3.14054 0.00009 3.13587 -3.13461 0.00116 -0.00740 -3.13690 3.14039 0.01089 0.00542 -3.13860 -3.14141 -0.00224 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00020 0.00000 0.00010 -0.00013 -0.00003 0.00001 -0.00019 -0.00011 -0.00031 0.00004 0.00011 0.00013 0.00020 -0.00001 -0.00002 0.00001 -0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 -0.00002 -0.00000 -0.00004 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00012 -0.00011 0.00014 -0.00014 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00008 0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00008 -0.00028 -0.00031 -0.00006 -0.00027 -0.00029 0.00001 0.00001 -0.00001 -0.00001 -0.00010 -0.00017 -0.00001 -0.00008 0.00011 0.00029 0.00032 -0.00000 0.00018 0.00021 0.00004 0.00010 0.00016 0.00022 0.00005 0.00012 0.00005 0.00013 -0.00002 0.00000 -0.00003 -0.00001 0.00006 0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00015 -0.00018 0.00002 -0.00011 0.00010 0.00013 0.00006 -0.00003 -0.00010 -0.00015 0.00003 0.00001 0.00020 0.00000 0.00010 -0.00013 -0.00003 0.00001 -0.00019 -0.00011 -0.00031 0.00004 0.00011 0.00013 0.00020 2.67226 3.06484 2.63945 2.66957 3.07893 2.63502 2.79578 2.63776 2.63763 2.63768 2.06575 2.64534 2.63831 2.06619 2.63817 2.06574 2.64264 2.63727 2.06636 2.06511 2.06496 3.04160 2.32532 2.53498 2.53991 2.56589 2.05060 2.61160 2.05046 2.60770 1.92108 1.91298 2.07007 2.07081 1.91063 2.06585 2.30588 1.90718 2.06713 2.30879 1.93337 2.11564 2.23416 1.93457 2.11535 2.23325 2.09055 2.09649 2.09610 2.08323 2.10730 2.09265 2.09007 2.09716 2.09594 2.08293 2.10741 2.09284 2.09856 2.09278 2.09185 2.09733 2.09315 2.09270 1.73881 1.90231 2.03913 1.88334 2.00251 1.88878 2.20857 2.24822 1.82436 2.28537 1.85155 2.14624 2.28451 1.85209 2.14657 1.94987 2.10551 2.22780 1.94684 2.13074 2.20554 2.10654 2.09470 2.08185 2.10645 2.09943 2.07725 -0.01954 3.11540 -3.12279 0.01214 0.01937 -1.95012 2.18626 3.11548 1.14599 -1.00082 -0.00809 -3.13503 -3.10094 0.05530 0.00280 -3.13640 3.13199 -0.00721 -0.01298 1.97122 -2.20525 -3.13983 -1.15563 0.95108 0.00549 3.13608 3.13126 -0.02133 0.01079 -3.13340 -3.12357 0.01542 -0.00843 3.13551 3.12526 -0.01399 0.00476 -3.13542 -3.13399 0.00901 3.13567 -0.00417 0.00342 -3.13641 0.00048 3.12754 -3.13173 -0.00468 0.00052 3.14036 3.13980 -0.00355 -3.13744 0.00156 -0.00113 3.13787 -0.00143 -3.13216 3.13486 0.00413 -0.00052 -3.13953 3.13967 0.00067 0.20931 -3.01159 -1.66312 1.39917 2.44362 -0.77728 3.06806 -0.07137 -0.00972 3.13403 -3.06534 0.06495 0.01046 3.14075 0.00010 3.13598 -3.13474 0.00114 -0.00739 -3.13709 3.14028 0.01058 0.00546 -3.13848 -3.14128 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001088 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.993641e-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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 24 25 27 3 17 25 4 17 27 4 6 8 9 10 25 9 11 12 13 27 12 14 15 16 18 31 23 24 20 21 24 22 23 29 30 26 28 1.4141 1.6219 1.3967 1.4127 1.6293 1.3944 1.4795 1.3958 1.3958 1.3958 1.0931 1.3999 1.3961 1.0934 1.3961 1.0931 1.3984 1.3956 1.0935 1.0928 1.0927 1.6096 1.2305 1.3415 1.3441 1.3578 1.0851 1.382 1.0851 1.3799 1.0166 1.0123 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 1 1 5 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 27 27 27 17 25 25 17 27 27 4 6 6 3 8 8 10 25 25 9 11 11 13 27 27 12 14 14 6 15 15 8 16 16 2 18 31 18 31 31 23 24 24 21 24 24 22 23 23 20 29 29 19 30 30 5 26 26 7 28 28 109.4712 118.3643 132.1173 109.2725 118.4377 132.2848 110.7736 121.2175 128.0077 110.8437 121.201 127.9552 119.7808 120.1203 120.0967 119.3604 120.74 119.8995 119.7523 120.1586 120.0884 119.3431 120.7459 119.9109 120.2382 119.9081 119.8536 120.1681 119.9287 119.9031 99.6259 108.9871 116.84 107.8991 114.7432 108.2186 126.5421 128.8135 104.5272 130.9414 106.086 122.9714 130.893 106.1163 122.9898 111.7208 120.6354 127.6437 111.5463 122.087 126.3631 120.6961 120.0175 119.2811 120.6904 120.2895 119.0171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 17 17 25 25 3 3 3 25 25 25 3 3 17 17 17 17 27 27 4 4 4 27 27 27 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 25 25 9 9 10 10 3 3 11 11 13 13 27 27 12 12 13 13 4 4 14 14 1 1 2 2 31 31 17 17 24 24 17 17 23 23 21 21 24 24 20 20 21 21 19 19 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 3 3 3 3 17 17 17 17 17 17 25 25 25 25 4 4 4 4 17 17 17 17 17 17 27 27 27 27 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 25 25 25 25 9 9 9 9 12 12 12 12 27 27 27 27 12 12 12 12 18 18 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 24 23 23 23 4 6 4 6 2 18 31 2 18 31 5 26 5 26 3 8 3 8 1 18 31 1 18 31 7 28 7 28 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 26 1 26 5 15 5 15 8 16 8 16 2 28 2 28 7 16 7 16 23 24 23 24 23 24 20 29 20 29 19 30 19 30 22 23 22 23 18 30 18 30 18 29 18 -1.1211 178.4978 -178.9237 0.6951 1.1143 -111.7174 125.2813 178.5074 65.6757 -57.3256 -0.464 -179.6247 -177.6707 3.1686 0.1659 -179.6927 179.45 -0.4086 -0.7499 112.926 -126.3698 -179.899 -66.2231 54.4811 0.3124 179.6788 179.399 -1.2346 0.6156 -179.5378 -178.9707 0.8759 -0.4814 179.6513 179.0662 -0.801 0.2692 -179.6492 -179.5632 0.5183 179.6604 -0.239 0.1961 -179.7033 0.0287 179.1956 -179.4338 -0.267 0.029 179.9285 179.8975 -0.2031 -179.7613 0.0904 -0.0633 179.7883 -0.0827 -179.4571 179.6142 0.2398 -0.0296 -179.8813 179.8896 0.0379 11.9956 -172.5599 -95.2793 80.1651 140.0151 -44.5405 175.7792 -4.0929 -0.5552 179.5726 -175.622 3.7195 0.5983 179.9398 0.0054 179.6722 -179.6002 0.0667 -0.4242 -179.7314 179.931 0.6238 0.3106 -179.8284 -179.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 335 A 317 A 317 541 335 61 61 1179.0218447418 31 31 31 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 -0.0226601538 0.000000 2.483710 0.000000 1.414102 2.381553 0.000000 2.381708 1.412678 1.479462 0.000000 2.430369 4.822374 2.783459 4.252391 0.000000 2.448288 3.732431 1.395841 2.584650 2.420781 0.000000 4.819994 2.427021 4.250202 2.781159 6.983824 5.308418 0.000000 3.732575 2.446787 2.584012 1.395773 5.310068 3.197482 2.419680 0.000000 2.813310 4.765248 2.410095 3.824177 1.395795 1.396137 6.598920 4.582558 0.000000 3.419032 5.866277 3.876590 5.344583 1.093147 3.409263 8.067330 6.393685 2.158449 0.000000 3.441211 4.219786 2.168881 2.874650 3.410239 1.093379 5.330214 2.980557 2.160218 4.309019 0.000000 4.764813 2.811508 3.823178 2.409349 6.600219 4.581996 1.396058 1.395587 5.957451 7.691933 4.357388 0.000000 5.863651 3.415622 5.342376 3.874292 8.067265 6.392078 1.093143 3.408154 7.690647 9.147756 6.367942 2.158376 0.000000 4.220006 3.439805 2.873702 2.168957 5.331368 2.980244 3.409619 1.093469 4.357739 6.368996 2.404193 2.159921 4.308501 0.000000 3.906094 5.781539 3.401822 4.732987 2.159529 2.159254 7.467345 5.297403 1.092807 2.483631 2.485150 6.692417 8.549864 4.875449 0.000000 5.781446 3.904214 4.732337 3.401442 7.469033 5.297394 2.159922 2.159225 6.693021 8.551514 4.875726 1.092730 2.483720 2.485612 7.318293 0.000000 1.621852 1.629317 2.481746 2.483896 4.002994 3.819047 4.008250 3.822420 4.413731 4.915113 4.646259 4.419089 4.920479 4.648206 5.504505 5.509772 0.000000 2.630559 2.618674 3.527592 3.524929 4.652186 4.746855 4.646502 4.748010 5.204379 5.434864 5.575783 5.204387 5.428099 5.580229 6.261004 6.262827 1.609582 0.000000 4.818085 4.518091 5.634520 5.488511 6.535544 6.760028 5.927693 6.503816 7.149884 7.164734 7.522226 6.689185 6.434542 7.356751 8.139695 7.646739 3.823927 2.254052 0.000000 4.356327 4.564768 5.113213 5.225560 5.710364 6.045462 6.180004 6.259637 6.302596 6.281382 6.812023 6.676978 6.838401 6.963605 7.216396 7.622609 3.810668 2.252514 1.357834 0.000000 5.879223 5.401769 6.686287 6.445856 7.604747 7.829982 6.560160 7.390184 8.234401 8.204515 8.569083 7.435259 6.922774 8.276746 9.220348 8.348034 4.793208 3.278671 1.085128 2.225364 0.000000 5.088976 5.481836 5.765644 5.982220 6.095302 6.525666 7.020885 6.945562 6.669337 6.557920 7.252417 7.413106 7.674689 7.548945 7.483282 8.303077 4.771853 3.276686 2.224876 1.085054 2.779234 0.000000 2.983285 3.512212 3.775976 4.042536 4.442609 4.730394 5.444433 5.193120 5.006752 5.116484 5.552632 5.795413 6.256814 5.861616 5.969545 6.792800 2.638465 1.341461 2.188177 1.379919 3.258014 2.170722 0.000000 3.938601 3.415396 4.796804 4.554116 5.960172 6.055970 4.986138 5.642396 6.548148 6.688439 6.836794 5.817113 5.546526 6.569405 7.602180 6.834977 2.666312 1.344063 1.381996 2.189410 2.172484 3.259167 2.123807 0.000000 1.396732 3.872467 2.413962 3.687285 1.399859 2.801365 6.214634 4.963774 2.422574 2.165479 3.894736 6.095319 7.260133 5.271874 3.412284 7.076338 2.760382 3.404584 5.367630 4.719213 6.424708 5.281378 3.417046 4.678620 0.000000 2.163716 4.450561 3.413910 4.545384 2.158606 3.896646 6.867531 5.886400 3.409733 2.483823 4.989988 6.920570 7.863836 6.287600 4.308621 7.944561 3.043673 3.424028 5.166771 4.598106 6.162060 5.158272 3.449659 4.535157 1.095432 0.000000 3.870167 1.394392 3.685343 2.411651 6.214846 4.962029 1.398425 2.799959 6.093887 7.260535 5.270431 2.422026 2.164097 3.893421 7.074563 3.411548 2.766975 3.393090 4.798607 5.134456 5.481773 6.073026 4.364431 3.718348 5.250071 5.758251 0.000000 4.451620 2.164838 4.546381 3.413605 6.871325 5.887275 2.154786 3.895589 6.922155 7.868045 6.288166 3.407738 2.478044 4.989012 7.945729 4.305617 3.054423 3.409973 4.465972 5.083184 4.989732 6.079815 4.519221 3.346841 5.761875 6.090961 1.095825 0.000000 2.607372 3.682658 3.287832 3.857150 3.636288 4.012119 5.699868 4.997389 4.154436 4.295576 4.850464 5.810504 6.609335 5.502255 5.060580 6.776691 2.849773 2.054950 3.178564 2.156660 4.229208 2.593737 1.016595 3.091802 2.828764 3.034993 4.733902 5.088815 0.000000 4.410988 3.522363 5.246345 4.830701 6.578585 6.582569 4.851736 5.858679 7.152129 7.332111 7.336017 5.861502 5.282044 6.861462 8.230833 6.865222 2.918516 2.068042 2.143273 3.171108 2.574518 4.220087 3.093579 1.012308 5.242877 5.076018 3.552816 2.919400 4.019098 0.000000 2.438567 2.418069 3.419059 3.407316 4.592912 4.695824 4.547983 4.674559 5.167923 5.389489 5.545214 5.133127 5.339121 5.529112 6.247347 6.210702 1.230490 2.311556 4.258148 4.511772 5.098747 5.527493 3.501280 2.960577 3.278494 3.269376 3.236570 3.227438 3.833900 2.869951 0.000000 C15H13BN2 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 0 218.98489999999993 AuxInfo=1/0/N:9,12,5,7,6,8,25,27,19,20,3,4,1,2,18,17,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4/rA:31nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNNC3HC3HHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s18s19;s1s5;s25;s2s7;s27;s23;s24;s17;/rC:.6316,-1.1245,-.6967;.0965,1.2991,-.6052;1.6387,-.4132,-.0042;1.3231,1.0314,.0424;1.8644,-3.1749,-.2689;2.7448,-1.0693,.5385;.3831,3.6469,-.0609;2.0716,2.0553,.6251;2.8532,-2.4547,.4032;1.9597,-4.2587,-.3753;3.5217,-.5109,1.0675;1.5959,3.3662,.5711;.0188,4.6767,-.1027;3.0229,1.8404,1.1196;3.7164,-2.9764,.8239;2.1754,4.1751,1.0226;-.53,-.0956,-1.1682;-1.8731,-.4056,-.3373;-3.975,-.3354,.474;-3.2555,-1.168,1.2695;-5.0164,-.0336,.518;-3.5442,-1.7379,2.1465;-1.9795,-1.1916,.7446;-3.1035,.1098,-.5018;.76,-2.5103,-.8149;-.0012,-3.0874,-1.3512;-.3603,2.616,-.6441;-1.3052,2.8587,-1.1432;-1.1771,-1.7139,1.0864;-3.3218,.7506,-1.2545;-.8119,-.0871,-2.366; 0.5031556 0.4441245 0.2625057 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= 334 334 334 334 334 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -713.065857091168 -713.065857091 1 7.051001858847e+02 -4.009459764256e+03 1.412294536692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572631216 LenY= 1572518550 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. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.63D-14 1.04D-09 XBig12= 1.26D+02 6.24D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.63D-14 1.04D-09 XBig12= 1.18D+01 5.26D-01. 93 vectors produced by pass 2 Test12= 1.63D-14 1.04D-09 XBig12= 2.50D-01 9.27D-02. 93 vectors produced by pass 3 Test12= 1.63D-14 1.04D-09 XBig12= 3.85D-03 7.42D-03. 93 vectors produced by pass 4 Test12= 1.63D-14 1.04D-09 XBig12= 3.70D-05 4.96D-04. 93 vectors produced by pass 5 Test12= 1.63D-14 1.04D-09 XBig12= 1.73D-07 3.91D-05. 92 vectors produced by pass 6 Test12= 1.63D-14 1.04D-09 XBig12= 8.80D-10 2.51D-06. 41 vectors produced by pass 7 Test12= 1.63D-14 1.04D-09 XBig12= 3.82D-12 1.59D-07. 3 vectors produced by pass 8 Test12= 1.63D-14 1.04D-09 XBig12= 1.98D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 694 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.972 -12.507 226.970 24.961 0.601 117.827 218.655 -14.806 244.374 38.534 -1.371 155.008 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3775.400S 2024-09-21T12:40:37.000 -14.54152 -14.53760 -10.38781 -10.37556 -10.37435 -10.28277 -10.28203 -10.28099 -10.27962 -10.27886 -10.27848 -10.27806 -10.27793 -10.27621 -10.27489 -10.25521 -10.25499 -6.78037 -1.17514 -1.03492 -0.93987 -0.91365 -0.89807 -0.84814 -0.81794 -0.80584 -0.78480 -0.77839 -0.75011 -0.70375 -0.69397 -0.67300 -0.64204 -0.63498 -0.61604 -0.60197 -0.58322 -0.57302 -0.56299 -0.55762 -0.55040 -0.53296 -0.51056 -0.49395 -0.48603 -0.48117 -0.46602 -0.45386 -0.44771 -0.43976 -0.42411 -0.40383 -0.40207 -0.39115 -0.37847 -0.35263 -0.34154 -0.33097 -0.30557 -0.29687 -0.26525 0.04879 0.05867 0.06986 0.07605 0.10170 0.10681 0.12748 0.14142 0.15847 0.16201 0.16626 0.17582 0.19143 0.20985 0.21980 0.22608 0.22811 0.23671 0.24568 0.24911 0.27059 0.28230 0.28792 0.29533 0.30653 0.31632 0.32681 0.35257 0.35845 0.36639 0.37800 0.38789 0.39763 0.40299 0.40475 0.41981 0.42892 0.43896 0.45219 0.46551 0.47122 0.48277 0.49140 0.50097 0.50497 0.51064 0.51695 0.52702 0.53760 0.54767 0.55829 0.57249 0.57436 0.58027 0.58356 0.59037 0.59395 0.59882 0.60464 0.61018 0.61243 0.62773 0.63252 0.64204 0.67468 0.67553 0.68744 0.69398 0.69792 0.71009 0.72390 0.73043 0.74031 0.74763 0.75077 0.76050 0.76616 0.77759 0.78429 0.78750 0.79397 0.79750 0.80090 0.80417 0.80861 0.82253 0.82971 0.83431 0.83780 0.85582 0.85855 0.86355 0.86683 0.87862 0.88482 0.89055 0.91558 0.92164 0.92450 0.93974 0.94351 0.95734 0.99499 1.00861 1.02652 1.03246 1.04898 1.06172 1.06782 1.08753 1.10288 1.13549 1.15478 1.20039 1.20538 1.21752 1.23643 1.23947 1.25198 1.26546 1.29429 1.30970 1.31629 1.33435 1.34839 1.35671 1.36007 1.36347 1.37038 1.37435 1.40171 1.41911 1.42538 1.43205 1.43846 1.45292 1.46870 1.47782 1.52512 1.53949 1.56656 1.60010 1.63853 1.65107 1.65832 1.68141 1.70816 1.72059 1.73541 1.76717 1.77625 1.77790 1.79990 1.80356 1.81093 1.81626 1.83448 1.84113 1.84736 1.86258 1.87223 1.87634 1.88104 1.88558 1.88990 1.90234 1.91744 1.92356 1.92554 1.94198 1.94811 1.95480 1.98085 1.99279 2.00054 2.03900 2.04980 2.05228 2.05956 2.06565 2.07312 2.08241 2.08496 2.09598 2.10222 2.10758 2.12051 2.13124 2.16359 2.17553 2.19065 2.19725 2.20607 2.22886 2.24584 2.25962 2.27849 2.28932 2.29557 2.31290 2.34508 2.35760 2.36071 2.36417 2.40745 2.41464 2.41622 2.42072 2.42974 2.43481 2.44588 2.45310 2.48200 2.50743 2.50957 2.55048 2.56715 2.57768 2.60788 2.65403 2.69565 2.70001 2.70730 2.72154 2.73238 2.74390 2.77536 2.77876 2.78366 2.80146 2.81114 2.83433 2.83766 2.84692 2.86289 2.89472 2.92017 2.93698 2.94812 2.96738 2.99119 3.04616 3.06035 3.09502 3.11498 3.17033 3.17949 3.18572 3.22874 3.29059 3.40259 3.43621 3.59935 3.64550 3.69043 3.75927 1-A. Mulliken charges: 1 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 C C C C C C C C C H H C H H H H B C C C H H N N C H C H H H H -0.045447 0.043529 0.040916 0.022151 -0.009871 -0.066317 -0.007798 -0.065549 -0.026151 0.005623 -0.004309 -0.026964 0.002875 -0.006656 0.007277 0.005297 -0.123973 0.235995 0.042118 0.048615 0.069065 0.070228 -0.138464 -0.125399 -0.107476 -0.000564 -0.091833 -0.025030 0.189402 0.181792 -0.093081 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 12 17 18 19 20 23 24 25 27 C C C C C C C C C C B C C C N N C C -0.045447 0.043529 0.040916 0.022151 -0.004248 -0.070626 -0.004923 -0.072205 -0.018875 -0.021667 -0.217054 0.235995 0.111183 0.118842 0.050938 0.056394 -0.108040 -0.116863 0.00000 -2.75457601e+00 -5.76006231e-01 1.15729813e+00 1.98971875e+02 -1.25068587e+01 2.26970035e+02 2.49610753e+01 6.00889744e-01 1.17826728e+02 -3.1390 -0.0007 -0.0003 0.0001 2.8447 6.2828 33.2476 43.6180 60.0919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1911 43.5942 60.0894 94.0576 132.1324 196.8862 205.6210 246.5741 289.2585 303.2324 404.7376 434.6159 448.4451 484.9214 501.5021 567.5175 590.0803 634.1992 635.3979 639.2278 668.8632 694.0945 724.3840 742.4081 746.2140 753.1552 756.6300 769.8655 791.8442 810.5370 830.6543 841.4256 883.3221 904.6635 913.5228 938.6577 975.0188 977.8888 982.0010 986.5052 1020.5561 1023.9446 1030.1443 1036.1014 1066.0705 1067.2202 1089.7902 1111.3971 1125.4523 1143.2759 1157.5448 1167.6688 1176.1664 1177.7888 1186.4481 1259.7222 1267.0789 1295.7559 1313.4922 1324.1431 1352.4179 1377.0055 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AuxInfo=1/0/N:9,12,5,7,6,8,25,27,19,20,3,4,1,2,18,17,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4/rA:31nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNNC3HC3HHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s18s19;s1s5;s25;s2s7;s27;s23;s24;s17;/rC:-1.0899,-.7229,.5264;.4613,1.1966,.8055;-1.6431,.455,-.027;-.7219,1.5994,.1472;-3.0749,-1.9262,-.1939;-2.8948,.4454,-.6447;1.2663,3.4803,.6412;-.9116,2.9229,-.2536;-3.6089,-.7515,-.7261;-3.6429,-2.8581,-.2568;-3.3176,1.362,-1.065;.089,3.8632,-.0039;2.044,4.2233,.8368;-1.8329,3.2278,-.7576;-4.5901,-.768,-1.207;-.0507,4.9022,-.3121;.3794,-.3977,1.1312;1.4906,-1.1431,.2367;3.4483,-1.8912,-.5932;2.4788,-2.1904,-1.4955;4.517,-2.079,-.609;2.5329,-2.6917,-2.4563;1.297,-1.7242,-.9568;2.8117,-1.2567,.4566;-1.8211,-1.9089,.4285;-1.421,-2.836,.8532;1.4483,2.1529,1.0416;2.3759,1.8748,1.5545;.3659,-1.7798,-1.3609;3.2498,-.8987,1.2961;.5728,-.6932,2.3099; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C15H13BN2)] RwB97XD def2TZVPP SP #pwB97xD/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 0 218.98489999999993 AuxInfo=1/0/N:9,12,5,7,6,8,25,27,19,20,3,4,1,2,18,17,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4/rA:31nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNNC3HC3HHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s18s19;s1s5;s25;s2s7;s27;s23;s24;s17;/rC:-1.0899,-.7229,.5264;.4613,1.1966,.8055;-1.6431,.455,-.027;-.7219,1.5994,.1472;-3.0749,-1.9262,-.1939;-2.8948,.4454,-.6447;1.2663,3.4803,.6412;-.9116,2.9229,-.2536;-3.6089,-.7515,-.7261;-3.6429,-2.8581,-.2568;-3.3176,1.362,-1.065;.089,3.8632,-.0039;2.044,4.2233,.8368;-1.8329,3.2278,-.7576;-4.5901,-.768,-1.207;-.0507,4.9022,-.3121;.3794,-.3977,1.1312;1.4906,-1.1431,.2367;3.4483,-1.8912,-.5932;2.4788,-2.1904,-1.4955;4.517,-2.079,-.609;2.5329,-2.6917,-2.4563;1.297,-1.7242,-.9568;2.8117,-1.2567,.4566;-1.8211,-1.9089,.4285;-1.421,-2.836,.8532;1.4483,2.1529,1.0416;2.3759,1.8748,1.5545;.3659,-1.7798,-1.3609;3.2498,-.8987,1.2961;.5728,-.6932,2.3099; chk=29_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 14 12 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 2 0 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_HAT_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 843 A 740 A 740 1139 843 61 61 1179.0218447418 31 31 31 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 -0.0226601538 0.000000 2.483710 0.000000 1.414102 2.381553 0.000000 2.381708 1.412678 1.479462 0.000000 2.430369 4.822374 2.783459 4.252391 0.000000 2.448288 3.732431 1.395841 2.584650 2.420781 0.000000 4.819994 2.427021 4.250202 2.781159 6.983824 5.308418 0.000000 3.732575 2.446787 2.584012 1.395773 5.310068 3.197482 2.419680 0.000000 2.813310 4.765248 2.410095 3.824177 1.395795 1.396137 6.598920 4.582558 0.000000 3.419032 5.866277 3.876590 5.344583 1.093147 3.409263 8.067330 6.393685 2.158449 0.000000 3.441211 4.219786 2.168881 2.874650 3.410239 1.093379 5.330214 2.980557 2.160218 4.309019 0.000000 4.764813 2.811508 3.823178 2.409349 6.600219 4.581996 1.396058 1.395587 5.957451 7.691933 4.357388 0.000000 5.863651 3.415622 5.342376 3.874292 8.067265 6.392078 1.093143 3.408154 7.690647 9.147756 6.367942 2.158376 0.000000 4.220006 3.439805 2.873702 2.168957 5.331368 2.980244 3.409619 1.093469 4.357739 6.368996 2.404193 2.159921 4.308501 0.000000 3.906094 5.781539 3.401822 4.732987 2.159529 2.159254 7.467345 5.297403 1.092807 2.483631 2.485150 6.692417 8.549864 4.875449 0.000000 5.781446 3.904214 4.732337 3.401442 7.469033 5.297394 2.159922 2.159225 6.693021 8.551514 4.875726 1.092730 2.483720 2.485612 7.318293 0.000000 1.621852 1.629317 2.481746 2.483896 4.002994 3.819047 4.008250 3.822420 4.413731 4.915113 4.646259 4.419089 4.920479 4.648206 5.504505 5.509772 0.000000 2.630559 2.618674 3.527592 3.524929 4.652186 4.746855 4.646502 4.748010 5.204379 5.434864 5.575783 5.204387 5.428099 5.580229 6.261004 6.262827 1.609582 0.000000 4.818085 4.518091 5.634520 5.488511 6.535544 6.760028 5.927693 6.503816 7.149884 7.164734 7.522226 6.689185 6.434542 7.356751 8.139695 7.646739 3.823927 2.254052 0.000000 4.356327 4.564768 5.113213 5.225560 5.710364 6.045462 6.180004 6.259637 6.302596 6.281382 6.812023 6.676978 6.838401 6.963605 7.216396 7.622609 3.810668 2.252514 1.357834 0.000000 5.879223 5.401769 6.686287 6.445856 7.604747 7.829982 6.560160 7.390184 8.234401 8.204515 8.569083 7.435259 6.922774 8.276746 9.220348 8.348034 4.793208 3.278671 1.085128 2.225364 0.000000 5.088976 5.481836 5.765644 5.982220 6.095302 6.525666 7.020885 6.945562 6.669337 6.557920 7.252417 7.413106 7.674689 7.548945 7.483282 8.303077 4.771853 3.276686 2.224876 1.085054 2.779234 0.000000 2.983285 3.512212 3.775976 4.042536 4.442609 4.730394 5.444433 5.193120 5.006752 5.116484 5.552632 5.795413 6.256814 5.861616 5.969545 6.792800 2.638465 1.341461 2.188177 1.379919 3.258014 2.170722 0.000000 3.938601 3.415396 4.796804 4.554116 5.960172 6.055970 4.986138 5.642396 6.548148 6.688439 6.836794 5.817113 5.546526 6.569405 7.602180 6.834977 2.666312 1.344063 1.381996 2.189410 2.172484 3.259167 2.123807 0.000000 1.396732 3.872467 2.413962 3.687285 1.399859 2.801365 6.214634 4.963774 2.422574 2.165479 3.894736 6.095319 7.260133 5.271874 3.412284 7.076338 2.760382 3.404584 5.367630 4.719213 6.424708 5.281378 3.417046 4.678620 0.000000 2.163716 4.450561 3.413910 4.545384 2.158606 3.896646 6.867531 5.886400 3.409733 2.483823 4.989988 6.920570 7.863836 6.287600 4.308621 7.944561 3.043673 3.424028 5.166771 4.598106 6.162060 5.158272 3.449659 4.535157 1.095432 0.000000 3.870167 1.394392 3.685343 2.411651 6.214846 4.962029 1.398425 2.799959 6.093887 7.260535 5.270431 2.422026 2.164097 3.893421 7.074563 3.411548 2.766975 3.393090 4.798607 5.134456 5.481773 6.073026 4.364431 3.718348 5.250071 5.758251 0.000000 4.451620 2.164838 4.546381 3.413605 6.871325 5.887275 2.154786 3.895589 6.922155 7.868045 6.288166 3.407738 2.478044 4.989012 7.945729 4.305617 3.054423 3.409973 4.465972 5.083184 4.989732 6.079815 4.519221 3.346841 5.761875 6.090961 1.095825 0.000000 2.607372 3.682658 3.287832 3.857150 3.636288 4.012119 5.699868 4.997389 4.154436 4.295576 4.850464 5.810504 6.609335 5.502255 5.060580 6.776691 2.849773 2.054950 3.178564 2.156660 4.229208 2.593737 1.016595 3.091802 2.828764 3.034993 4.733902 5.088815 0.000000 4.410988 3.522363 5.246345 4.830701 6.578585 6.582569 4.851736 5.858679 7.152129 7.332111 7.336017 5.861502 5.282044 6.861462 8.230833 6.865222 2.918516 2.068042 2.143273 3.171108 2.574518 4.220087 3.093579 1.012308 5.242877 5.076018 3.552816 2.919400 4.019098 0.000000 2.438567 2.418069 3.419059 3.407316 4.592912 4.695824 4.547983 4.674559 5.167923 5.389489 5.545214 5.133127 5.339121 5.529112 6.247347 6.210702 1.230490 2.311556 4.258148 4.511772 5.098747 5.527493 3.501280 2.960577 3.278494 3.269376 3.236570 3.227438 3.833900 2.869951 0.000000 C15H13BN2 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 0 218.98489999999993 AuxInfo=1/0/N:9,12,5,7,6,8,25,27,19,20,3,4,1,2,18,17,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4/rA:31nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNNC3HC3HHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s18s19;s1s5;s25;s2s7;s27;s23;s24;s17;/rC:.6316,-1.1245,-.6967;.0965,1.2991,-.6052;1.6387,-.4132,-.0042;1.3231,1.0314,.0424;1.8644,-3.1749,-.2689;2.7448,-1.0693,.5385;.3831,3.6469,-.0609;2.0716,2.0553,.6251;2.8532,-2.4547,.4032;1.9597,-4.2587,-.3753;3.5217,-.5109,1.0675;1.5959,3.3662,.5711;.0188,4.6767,-.1027;3.0229,1.8404,1.1196;3.7164,-2.9764,.8239;2.1754,4.1751,1.0226;-.53,-.0956,-1.1682;-1.8731,-.4056,-.3373;-3.975,-.3354,.474;-3.2555,-1.168,1.2695;-5.0164,-.0336,.518;-3.5442,-1.7379,2.1465;-1.9795,-1.1916,.7446;-3.1035,.1098,-.5018;.76,-2.5103,-.8149;-.0012,-3.0874,-1.3512;-.3603,2.616,-.6441;-1.3052,2.8587,-1.1432;-1.1771,-1.7139,1.0864;-3.3218,.7506,-1.2545;-.8119,-.0871,-2.366; 0.5031556 0.4441245 0.2625057 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= 834 834 834 834 834 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -713.460664639004 -713.636078213445 -0.175413574442 -713.817020945271 -0.180942731825 -713.817221376914 -0.000200431643 -713.817257681384 -0.000036304470 -713.817261794478 -0.000004113094 -713.817262110067 -0.000000315590 -713.817262141437 -0.000000031370 -713.817262149874 -0.000000008437 -713.817262150501 -0.000000000627 -713.817262150619 -0.000000000118 -713.817262150681 -0.000000000062 -713.817262151 12 7.098119152946e+02 -4.015678849224e+03 1.413050487191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571424672 LenY= 1570713180 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. PT4945.500S 2024-09-21T12:47:42.000 -14.52854 -14.52500 -10.37633 -10.36213 -10.36088 -10.27183 -10.27089 -10.27028 -10.26972 -10.26863 -10.26799 -10.26753 -10.26721 -10.26675 -10.26548 -10.24703 -10.24685 -6.77199 -1.18009 -1.04300 -0.94816 -0.92178 -0.90314 -0.85641 -0.82669 -0.81477 -0.78784 -0.78553 -0.75159 -0.70805 -0.69951 -0.67668 -0.64833 -0.64067 -0.61287 -0.60382 -0.58210 -0.57182 -0.56120 -0.56031 -0.55226 -0.53352 -0.51389 -0.49713 -0.48618 -0.48194 -0.46772 -0.45528 -0.44861 -0.43797 -0.42559 -0.40529 -0.40390 -0.39118 -0.37828 -0.35416 -0.34306 -0.33175 -0.30697 -0.29895 -0.26666 0.04354 0.05221 0.06391 0.06878 0.08566 0.09501 0.10955 0.11916 0.12722 0.13597 0.14296 0.14402 0.15534 0.16446 0.16857 0.16910 0.18772 0.19026 0.19625 0.20390 0.20954 0.21555 0.22454 0.22999 0.24232 0.24536 0.25356 0.25776 0.27501 0.27959 0.28154 0.29019 0.29101 0.29877 0.30210 0.30575 0.31071 0.31552 0.31815 0.32056 0.32898 0.33570 0.34030 0.34661 0.35133 0.35644 0.36292 0.37429 0.37907 0.38067 0.38984 0.39683 0.39948 0.40424 0.40846 0.41409 0.41997 0.43219 0.43665 0.43742 0.44630 0.44822 0.45269 0.45526 0.46073 0.46428 0.47036 0.47431 0.47863 0.48170 0.48550 0.49107 0.49811 0.50215 0.50722 0.51233 0.51743 0.52127 0.52320 0.52797 0.53821 0.54225 0.54431 0.55481 0.55709 0.56088 0.56746 0.56796 0.57467 0.57762 0.58400 0.58909 0.59789 0.60064 0.61380 0.61596 0.62556 0.63466 0.64440 0.64930 0.66406 0.66457 0.67146 0.68582 0.69000 0.69800 0.70028 0.71823 0.72529 0.73049 0.74086 0.74669 0.74808 0.75274 0.75522 0.76811 0.76993 0.77992 0.78644 0.78752 0.79376 0.79625 0.80284 0.80874 0.81735 0.82337 0.82735 0.83620 0.84119 0.84920 0.85768 0.86021 0.87851 0.88653 0.89179 0.89499 0.90501 0.91568 0.92568 0.93207 0.94292 0.94657 0.95783 0.96350 0.97045 0.98237 0.99237 0.99400 1.00403 1.00744 1.01722 1.02218 1.02755 1.03492 1.03850 1.04651 1.05220 1.06334 1.07096 1.08180 1.08571 1.09478 1.10147 1.10570 1.11133 1.12114 1.13147 1.13600 1.14415 1.15222 1.16743 1.17237 1.18763 1.19572 1.20284 1.20699 1.21554 1.21798 1.22734 1.23293 1.23810 1.24949 1.25412 1.26361 1.27604 1.28304 1.29521 1.29665 1.30048 1.30246 1.31248 1.31845 1.32456 1.32638 1.33895 1.35080 1.35525 1.35618 1.36747 1.37470 1.38066 1.39520 1.39603 1.40545 1.40917 1.41277 1.41985 1.42888 1.43123 1.43960 1.44340 1.45248 1.46584 1.47168 1.47529 1.48452 1.49833 1.49919 1.50826 1.51653 1.52239 1.52629 1.54329 1.55223 1.55438 1.56266 1.57220 1.58339 1.58621 1.59039 1.60176 1.60383 1.61813 1.62119 1.62981 1.64019 1.65871 1.67178 1.68272 1.69840 1.71087 1.71978 1.72323 1.72984 1.74037 1.75666 1.76035 1.76632 1.77899 1.78434 1.79037 1.79185 1.79597 1.80497 1.81036 1.81885 1.82558 1.82989 1.84007 1.85279 1.86300 1.87170 1.87760 1.88658 1.89990 1.90146 1.90856 1.91844 1.93746 1.95004 1.96948 1.97795 1.99286 2.00847 2.01320 2.03826 2.04054 2.05587 2.06373 2.07570 2.09105 2.10047 2.11624 2.12762 2.13326 2.13794 2.15583 2.16518 2.18121 2.19665 2.20576 2.21403 2.22193 2.22664 2.25401 2.26268 2.27745 2.28850 2.30095 2.31489 2.33369 2.34879 2.35596 2.37053 2.38632 2.39552 2.41204 2.43339 2.44660 2.45243 2.45762 2.47470 2.47562 2.48534 2.49004 2.49785 2.51289 2.51850 2.53852 2.55185 2.57734 2.59287 2.60903 2.61844 2.62802 2.63849 2.64792 2.65876 2.68248 2.69274 2.70848 2.73104 2.74560 2.75475 2.76986 2.77614 2.79224 2.80439 2.81185 2.81567 2.82571 2.83289 2.84060 2.84139 2.85204 2.86164 2.87536 2.87684 2.88709 2.90158 2.90835 2.91412 2.92514 2.93049 2.94188 2.94985 2.95361 2.96350 2.97922 2.98788 2.99246 3.00832 3.01383 3.01552 3.02163 3.03442 3.03631 3.04145 3.04923 3.05620 3.06677 3.07557 3.08399 3.08809 3.09491 3.10107 3.11313 3.12804 3.13083 3.13553 3.13760 3.14310 3.15196 3.15586 3.16045 3.16367 3.17231 3.17552 3.17877 3.18705 3.18923 3.19992 3.20457 3.20912 3.21610 3.22840 3.23392 3.23731 3.26452 3.26852 3.27229 3.28061 3.28483 3.29059 3.29336 3.30526 3.30907 3.31507 3.32088 3.33143 3.33373 3.34194 3.34874 3.34973 3.35415 3.36973 3.37534 3.39069 3.39484 3.39925 3.41111 3.41854 3.42650 3.42908 3.43649 3.44762 3.45265 3.46035 3.46453 3.47342 3.48416 3.48735 3.49489 3.50162 3.51032 3.51600 3.52872 3.53712 3.54545 3.55733 3.56089 3.56829 3.58010 3.58567 3.58962 3.60633 3.61316 3.61846 3.62359 3.63135 3.64130 3.65046 3.65195 3.65591 3.66070 3.66891 3.67830 3.68715 3.69551 3.70267 3.71053 3.72159 3.72454 3.73226 3.74230 3.75178 3.75331 3.76337 3.77317 3.78678 3.79602 3.80743 3.81899 3.83072 3.83336 3.84060 3.84198 3.86305 3.86472 3.87155 3.87832 3.88216 3.88925 3.90261 3.90422 3.90699 3.91648 3.92453 3.93875 3.94426 3.94705 3.95513 3.96319 3.96799 3.97368 3.98216 3.99258 3.99523 4.00571 4.02231 4.03368 4.03896 4.04922 4.05510 4.05884 4.08116 4.08476 4.09962 4.10805 4.11775 4.13983 4.14687 4.16521 4.16954 4.17800 4.18932 4.20350 4.21398 4.21805 4.22015 4.23347 4.25741 4.27625 4.28633 4.29159 4.29244 4.30362 4.30575 4.31281 4.31537 4.32192 4.33505 4.34059 4.34863 4.35952 4.36447 4.37049 4.37855 4.38466 4.39447 4.39588 4.40449 4.40707 4.42190 4.42478 4.43502 4.45350 4.45623 4.46148 4.48837 4.49479 4.50165 4.52135 4.52402 4.53836 4.54441 4.55195 4.55945 4.57008 4.58370 4.61231 4.64354 4.65252 4.66779 4.67651 4.68625 4.68840 4.71040 4.73364 4.73942 4.74570 4.75416 4.76386 4.76935 4.78199 4.78869 4.79657 4.80097 4.81603 4.82632 4.83996 4.84555 4.86422 4.88068 4.88976 4.89324 4.89516 4.91108 4.93390 4.94728 4.96005 4.97837 4.99136 4.99671 5.01081 5.01267 5.02818 5.03752 5.04384 5.05040 5.06061 5.06872 5.10017 5.10818 5.11843 5.14842 5.15651 5.16977 5.19355 5.21138 5.25919 5.26353 5.26448 5.30861 5.32640 5.33266 5.35234 5.35417 5.37708 5.39250 5.41046 5.41959 5.43507 5.44484 5.47149 5.48731 5.49692 5.51093 5.52083 5.55501 5.57212 5.60744 5.61608 5.63555 5.63864 5.70674 5.74136 5.74573 5.77520 5.78279 5.78657 5.80016 5.83870 5.87066 5.88934 5.91174 5.91290 5.95567 6.07080 6.08908 6.12376 6.22848 6.23331 6.25522 6.35091 6.50413 6.59766 6.73421 6.74858 6.87568 6.98996 16.00611 22.79298 22.97603 23.15481 23.19465 23.23606 23.25390 23.29690 23.33645 23.37269 23.45289 23.52338 23.55597 23.63682 23.98869 24.17510 32.98447 33.04562 1-A. Mulliken charges: 1 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 C C C C C C C C C H H C H H H H B C C C H H N N C H C H H H H -0.345574 -0.159585 0.174174 0.108318 -0.149827 -0.221761 -0.161537 -0.218447 -0.079354 0.109973 0.100002 -0.083527 0.104802 0.098028 0.110832 0.108444 0.112363 0.124482 -0.063657 -0.071637 0.161186 0.160136 -0.083396 -0.088958 -0.153565 0.113145 -0.132202 0.068136 0.186887 0.168154 0.003963 -0.00000 -6.8368 -1.4260 2.8178 7.5310 -79.1833 -101.9256 -107.3206 0.5264 2.5879 -4.8158 16.9599 -5.7824 -11.1775 0.5264 2.5879 -4.8158 -110.2183 -8.6140 21.6831 -10.8456 5.0331 20.2590 -22.4159 -8.9710 10.1002 19.4043 -2365.1030 -2485.7668 -471.0733 -33.2680 34.1995 -10.3631 11.8002 -20.3484 -28.5431 -883.5216 -508.2191 -522.7756 -55.3009 17.8131 26.2421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-21T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-713.8172622 RMSD=7.032e-09 Dipole=2.2225326,-1.5224022,-1.2334668 Quadrupole=8.6195176,-1.4532493,-7.1662683,-7.5902237,3.1018597,2.9709978 PG=C01 [X(C15H13B1N2)] 0 -1.0899270674 -0.7229208687 0.5263511159 0 0.461292925 1.1966070152 0.8055345276 0 -1.6431276044 0.4549647515 -0.0270369085 0 -0.721936815 1.5994477328 0.1472453767 0 -3.0749078777 -1.9261718129 -0.1938791956 0 -2.8948246123 0.4454293187 -0.6447236491 0 1.2663334299 3.4803159304 0.6411710717 0 -0.9116181886 2.9228927491 -0.2536247247 0 -3.6088882612 -0.751518644 -0.7261375265 0 -3.6428873878 -2.8580555044 -0.2568291074 0 -3.3176337496 1.3619792049 -1.0650160626 0 0.0889619469 3.8631933396 -0.0039489459 0 2.0439687376 4.2232609949 0.8368172068 0 -1.832887111 3.2277670981 -0.757598312 0 -4.5900962342 -0.7679652165 -1.2069564321 0 -0.0507468639 4.9022187533 -0.3121158589 0 0.3793624466 -0.3977276891 1.1312008792 0 1.4906464466 -1.1431064027 0.2366550282 0 3.4483327957 -1.8911647248 -0.5931796222 0 2.4788392287 -2.1903722486 -1.4955486795 0 4.5169601293 -2.0790103721 -0.6090350168 0 2.5329484174 -2.6917291876 -2.4563066623 0 1.297044152 -1.7242419411 -0.9567925776 0 2.8117131607 -1.2566994256 0.4566210618 0 -1.8211352503 -1.9089316638 0.4285053862 0 -1.4210276282 -2.8360204614 0.8532293382 0 1.4483092736 2.1528553877 1.0415790982 0 2.3758864636 1.8747608866 1.5545093739 0 0.3658965772 -1.7798399654 -1.3609450007 0 3.2498202838 -0.8987487963 1.2960855469 0 0.5727852369 -0.6932222376 2.3099192711