Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 54 55 290 (5D, 7F) def2SVP 87 87 C1[X(C11H16BN2O)] C1[X(C11H16BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 186.94150000000002 0 2 AuxInfo=1/0/N:28,16,12,14,10,11,22,1,2,25,3,20,4,9,27/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HCHHC3HOCHHH/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;s22;s22;s22;s25;s25;s27;s28;s28;s28;/rC:-3.2743,.6778,-.0002;-3.2742,-.678,0;-1.0972,.0001,.0002;-1.953,1.0787,.0003;-1.6247,2.0331,-.0029;-4.1013,1.3806,-.0004;-4.1011,-1.3809,.0002;-1.6242,-2.0331,.002;-1.9528,-1.0786,.0001;1.2457,1.3168,.0001;1.2456,-1.3167,-.0003;2.5952,1.2735,.0001;.793,2.3188,.0003;2.595,-1.2735,-.0003;.7929,-2.3187,-.0008;3.3917,-.0001,.0002;3.1874,2.1975,.0002;3.1871,-2.1976,-.0006;4.0796,.0001,-.8699;.4215,.0001,0;4.0789,-.0003,.8708;.3998,-.0001,1.6499;-.1094,.8734,2;1.4038,-.0001,2.0198;-.3328,-1.2577,2.1534;-.4079,-1.9693,1.3579;.3985,-1.8324,3.2396;-.514,-2.4121,4.1757;-1.0615,-3.1987,3.6998;.0312,-2.809,5.0063;-1.1947,-1.6623,4.5213; /usr/local/CompChem/Gaussian/g16/g16 Output=53_OlefOMe_opt.log chk=53_OlefOMe_opt.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 14 1 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 0 1 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 3 4 8 10 10 10 11 11 11 12 12 14 14 16 16 20 22 22 22 25 25 27 28 28 28 2 4 6 7 9 4 9 20 5 9 12 13 20 14 15 20 16 17 16 18 19 21 22 23 24 25 26 27 28 29 30 31 1.3557 1.3808 1.0853 1.0853 1.3808 1.3768 1.3768 1.5187 1.0093 1.0094 1.3501 1.0996 1.5534 1.3501 1.0996 1.5534 1.5021 1.0975 1.5021 1.0975 1.1091 1.1091 1.65 1.07 1.07 1.54 1.07 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 4 1 1 7 4 4 9 1 1 3 2 2 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 12 14 14 19 3 3 3 10 10 11 20 20 20 23 23 24 22 22 26 25 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 4 6 6 7 9 9 9 20 20 3 5 5 3 8 8 13 20 20 15 20 20 16 17 17 16 18 18 14 19 21 19 21 21 10 11 22 11 22 22 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 106.8716 130.3666 122.7617 130.3598 106.874 122.7662 103.1513 128.4324 128.4163 111.5532 125.8588 122.5876 111.5499 125.8667 122.5833 116.1489 120.2126 123.6385 116.1449 120.2102 123.6449 123.858 120.8205 115.3214 123.8599 120.8195 115.3206 115.9482 109.1899 109.1926 109.1958 109.1853 103.3874 122.0463 122.0426 89.2388 115.9111 90.4032 90.404 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 6 6 2 2 6 6 1 1 7 7 9 9 20 20 4 4 20 20 4 4 4 9 9 9 13 13 20 20 12 12 12 13 13 13 15 15 20 20 14 14 14 15 15 15 10 10 10 17 17 17 11 11 11 18 18 18 3 3 3 10 10 10 11 11 11 20 20 23 23 24 24 22 26 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 25 25 27 27 27 2 2 2 2 4 4 4 4 9 9 9 9 4 4 4 4 9 9 9 9 20 20 20 20 20 20 12 12 12 12 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 27 27 28 28 28 7 9 7 9 3 5 3 5 3 8 3 8 1 5 1 5 2 8 2 8 10 11 22 10 11 22 16 17 16 17 3 11 22 3 11 22 16 18 16 18 3 10 22 3 10 22 14 19 21 14 19 21 12 19 21 12 19 21 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 28 28 29 30 31 179.9695 -0.0205 -0.0087 -179.9986 0.0262 179.7843 -179.9936 -0.2355 0.0086 179.8796 -179.9823 -0.1113 -0.0202 -179.7875 179.9699 0.2026 0.007 -179.869 -179.9831 0.1409 0.0122 -179.9885 90.0114 179.9999 -0.0008 -90.0009 179.9903 -0.0082 -0.002 179.9995 179.9887 -0.0107 90.6343 -0.0031 179.9975 -89.3574 179.9958 -0.011 0.0127 -179.9941 -179.994 0.0054 -90.6391 0.0243 -179.9764 89.3791 0.0191 123.8355 -123.7853 -179.9823 -56.1659 56.2132 -0.0249 -123.8382 123.7834 179.9817 56.1683 -56.21 -59.9934 -179.9934 60.0066 62.0506 -57.9494 -177.9494 177.9663 57.9663 -62.0337 16.2156 136.2156 136.2156 -103.7844 -103.7844 16.2156 146.061 -93.939 62.143 -177.857 -57.857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 305 A 290 A 487 305 986.6477318004 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 31 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00220 0.00423 0.00565 0.00740 0.01021 0.01108 0.01191 0.01297 0.01528 0.01545 0.01697 0.01737 0.01830 0.01908 0.02061 0.02337 0.02479 0.03664 0.04131 0.04345 0.04540 0.04650 0.05331 0.05878 0.06674 0.09042 0.09842 0.10106 0.10417 0.10563 0.11654 0.12190 0.13462 0.14687 0.15837 0.15907 0.15933 0.15968 0.15995 0.16000 0.16005 0.16033 0.16080 0.16225 0.16551 0.19179 0.19930 0.21648 0.21920 0.22234 0.23147 0.23680 0.25116 0.26476 0.26776 0.27775 0.28633 0.29535 0.31852 0.32318 0.32672 0.32982 0.33724 0.33746 0.33971 0.34036 0.35364 0.35374 0.36594 0.37175 0.37217 0.37249 0.37516 0.37799 0.40799 0.42306 0.44100 0.45170 0.46295 0.46886 0.49371 0.49850 0.51716 0.53504 0.55708 0.88151 -1.04303599e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.57052 2.60535 2.05103 2.05071 2.60570 2.53131 2.53808 3.08252 1.94586 1.91997 2.53494 2.08113 3.05992 2.53070 2.07890 3.06002 2.84587 2.07719 2.84539 2.07645 2.09503 2.09248 3.14161 2.10451 2.08211 2.79714 2.07577 2.61029 2.65341 2.08703 2.07551 2.08478 1.85664 2.28033 2.14619 2.28599 1.84917 2.14800 1.83219 2.26609 2.18355 1.94209 2.26176 2.07913 1.94465 2.23724 2.10129 2.03157 2.15388 2.09772 2.03780 2.15335 2.09201 2.16849 2.10608 2.00786 2.17125 2.10600 2.00579 2.01100 1.91365 1.89942 1.91305 1.90665 1.80916 1.84372 1.85263 1.92345 1.90187 1.95542 1.97911 1.90675 1.85585 2.06283 1.84195 1.92288 1.85926 2.15199 2.05061 1.98164 2.01195 1.93660 1.88328 1.94161 1.89637 1.89704 1.90830 -3.13434 -0.00039 0.00087 3.13481 -0.00484 -3.12385 -3.14065 0.02352 0.00551 -3.13341 3.14021 0.00129 0.00802 3.12969 -3.07890 0.04277 -0.00830 3.13086 3.08198 -0.06205 -2.67786 1.58730 -0.56232 0.52830 -1.48971 2.64384 3.10737 0.00969 -0.04173 -3.13942 -1.87701 0.10706 2.31151 1.25679 -3.04232 -0.83787 -3.12724 -0.00463 0.00695 3.12956 1.88840 -0.08983 -2.28059 -1.26081 3.04414 0.85338 -0.05219 2.11545 -2.20000 3.04772 -1.06782 0.89991 0.07029 -2.09767 2.21425 -3.05330 1.06193 -0.90934 -0.92824 -2.90832 1.28806 1.11925 -0.86084 -2.94763 -3.00212 1.30098 -0.78582 2.44921 -1.18628 -1.62541 1.02229 0.36418 3.01188 3.02975 -0.55876 1.05845 3.13412 -1.05586 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00001 -0.00002 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 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00007 0.00002 -0.00000 0.00002 -0.00003 0.00006 -0.00006 0.00001 0.00004 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00000 0.00000 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0.00016 -0.00015 -0.00018 -0.00019 -0.00024 -0.00028 -0.00029 -0.00007 -0.00004 0.00004 0.00008 -0.00011 -0.00011 0.00001 0.00001 0.00000 0.00012 0.00003 -0.00000 0.00004 0.00001 0.00009 0.00007 -0.00002 0.00010 0.00008 -0.00000 0.00008 0.00009 0.00008 0.00004 0.00006 0.00005 -0.00012 -0.00013 -0.00013 -0.00009 -0.00010 -0.00010 0.00024 0.00024 0.00020 0.00019 0.00019 0.00015 0.00029 0.00029 0.00025 0.00011 0.00042 0.00004 0.00034 0.00007 0.00037 -0.00041 -0.00013 0.00001 0.00001 -0.00000 2.57052 2.60535 2.05103 2.05071 2.60569 2.53130 2.53809 3.08257 1.94585 1.91997 2.53494 2.08113 3.05988 2.53070 2.07890 3.06000 2.84587 2.07719 2.84539 2.07645 2.09503 2.09249 3.14161 2.10450 2.08212 2.79712 2.07578 2.61027 2.65341 2.08703 2.07551 2.08477 1.85664 2.28033 2.14620 2.28597 1.84918 2.14801 1.83219 2.26611 2.18353 1.94209 2.26179 2.07910 1.94464 2.23726 2.10128 2.03157 2.15387 2.09773 2.03781 2.15334 2.09202 2.16849 2.10608 2.00785 2.17124 2.10601 2.00579 2.01101 1.91365 1.89942 1.91306 1.90664 1.80916 1.84374 1.85261 1.92334 1.90190 1.95543 1.97918 1.90673 1.85591 2.06274 1.84193 1.92291 1.85930 2.15205 2.05065 1.98166 2.01193 1.93661 1.88327 1.94159 1.89638 1.89705 1.90830 -3.13444 -0.00041 0.00080 3.13483 -0.00483 -3.12401 -3.14068 0.02333 0.00553 -3.13350 3.14031 0.00127 0.00803 3.12985 -3.07897 0.04285 -0.00832 3.13094 3.08203 -0.06189 -2.67802 1.58712 -0.56251 0.52806 -1.48999 2.64356 3.10730 0.00965 -0.04169 -3.13934 -1.87712 0.10694 2.31151 1.25680 -3.04232 -0.83775 -3.12721 -0.00463 0.00699 3.12957 1.88849 -0.08976 -2.28060 -1.26071 3.04422 0.85338 -0.05212 2.11555 -2.19992 3.04776 -1.06776 0.89996 0.07017 -2.09780 2.21412 -3.05339 1.06183 -0.90944 -0.92800 -2.90809 1.28826 1.11944 -0.86065 -2.94749 -3.00182 1.30127 -0.78557 2.44932 -1.18586 -1.62537 1.02263 0.36425 3.01225 3.02933 -0.55889 1.05846 3.13413 -1.05587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001785 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.647969e-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 1 1 1 2 2 3 3 3 4 8 10 10 10 11 11 11 12 12 14 14 16 16 20 22 22 22 25 25 27 28 28 28 2 4 6 7 9 4 9 20 5 9 12 13 20 14 15 20 16 17 16 18 19 21 22 23 24 25 26 27 28 29 30 31 1.3603 1.3787 1.0854 1.0852 1.3789 1.3395 1.3431 1.6312 1.0297 1.016 1.3414 1.1013 1.6192 1.3392 1.1001 1.6193 1.506 1.0992 1.5057 1.0988 1.1086 1.1073 1.6625 1.1137 1.1018 1.4802 1.0985 1.3813 1.4041 1.1044 1.0983 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 4 1 1 7 4 4 9 1 1 3 2 2 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 12 14 14 19 3 3 3 10 10 11 20 20 20 23 23 24 22 22 26 25 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 4 6 6 7 9 9 9 20 20 3 5 5 3 8 8 13 20 20 15 20 20 16 17 17 16 18 18 14 19 21 19 21 21 10 11 22 11 22 22 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 106.3778 130.6534 122.9678 130.9776 105.9498 123.0711 104.9765 129.8374 125.1084 111.2736 129.5891 119.1253 111.4201 128.1846 120.3952 116.4003 123.408 120.1903 116.7574 123.3777 119.8635 124.2453 120.6694 115.0419 124.4035 120.6651 114.9234 115.2218 109.6442 108.8289 109.6096 109.2429 103.6573 105.6376 106.1481 110.2054 108.9689 112.0374 113.3948 109.249 106.3324 118.1915 105.5357 110.1726 106.5277 123.3002 117.4915 113.5396 115.2763 110.959 107.9039 111.2459 108.6543 108.6926 109.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 2 2 6 6 1 1 7 7 9 9 20 20 4 4 20 20 4 4 4 9 9 9 13 13 20 20 12 12 12 13 13 13 15 15 20 20 14 14 14 15 15 15 10 10 10 17 17 17 11 11 11 18 18 18 3 3 3 10 10 10 11 11 11 20 20 23 23 24 24 22 26 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 25 25 27 27 2 2 2 2 4 4 4 4 9 9 9 9 4 4 4 4 9 9 9 9 20 20 20 20 20 20 12 12 12 12 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 27 27 28 28 7 9 7 9 3 5 3 5 3 8 3 8 1 5 1 5 2 8 2 8 10 11 22 10 11 22 16 17 16 17 3 11 22 3 11 22 16 18 16 18 3 10 22 3 10 22 14 19 21 14 19 21 12 19 21 12 19 21 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 28 28 29 30 -179.5843 -0.0226 0.0497 179.6113 -0.2773 -178.9835 -179.9462 1.3475 0.3155 -179.5314 179.9206 0.0737 0.4595 179.3182 -176.408 2.4507 -0.4755 179.385 176.5844 -3.5551 -153.4303 90.9458 -32.2187 30.2695 -85.3543 151.4812 178.0393 0.5549 -2.3912 -179.8756 -107.5449 6.1338 132.4395 72.009 -174.3123 -48.0066 -179.1775 -0.265 0.3983 179.3107 108.1975 -5.1471 -130.668 -72.2393 174.4161 48.8951 -2.9904 121.2064 -126.0506 174.6213 -61.1818 51.5612 4.0275 -120.1875 126.8672 -174.941 60.844 -52.1012 -53.1842 -166.6346 73.8006 64.1282 -49.3222 -168.887 -172.0087 74.5409 -45.0239 140.3292 -67.9687 -93.1289 58.5732 20.8661 172.5682 173.5916 -32.0146 60.6447 179.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0236921636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94150000000002 AuxInfo=1/0/N:28,16,12,14,10,11,22,1,2,25,3,20,4,9,27/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HCHHC3HOCHHH/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;s22;s22;s22;s25;s25;s27;s28;s28;s28;/rC:-3.2743,.6778,-.0002;-3.2742,-.678,0;-1.0972,.0001,.0002;-1.953,1.0787,.0002;-1.6247,2.0331,-.0029;-4.1013,1.3806,-.0004;-4.1011,-1.3809,.0002;-1.6242,-2.0331,.002;-1.9528,-1.0786,.0001;1.2457,1.3168,.0001;1.2456,-1.3167,-.0003;2.5952,1.2735,.0001;.793,2.3188,.0003;2.595,-1.2735,-.0003;.7929,-2.3187,-.0008;3.3917,-.0001,.0002;3.1874,2.1975,.0002;3.1871,-2.1976,-.0007;4.0796,.0001,-.8699;.4215,.0001,0;4.0789,-.0003,.8708;.3998,-.0001,1.6499;-.1094,.8734,2;1.4038,-.0001,2.0198;-.3328,-1.2577,2.1534;-.4079,-1.9693,1.3579;.3985,-1.8324,3.2396;-.514,-2.4121,4.1757;-1.0615,-3.1987,3.6998;.0312,-2.809,5.0063;-1.1947,-1.6623,4.5213; 0.000000 1.355745 0.000000 2.280099 2.280092 0.000000 1.380766 2.197989 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AuxInfo=1/0/N:28,16,12,14,10,11,22,1,2,25,3,20,4,9,27/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HCHHC3HOCHHH/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;s22;s22;s22;s25;s25;s27;s28;s28;s28;/rC:-1.3053,-2.8122,.2473;-.0145,-3.2388,.2022;-.0214,-1.0235,-.1852;-1.2752,-1.4556,.0031;-2.0494,-.7776,-.0306;-2.2252,-3.3599,.4256;.4131,-4.2277,.3321;1.7528,-2.0575,-.181;.745,-2.1203,-.0685;1.9129,.3207,-1.2616;.8839,1.0796,1.0436;3.1292,.5202,-.7322;1.8831,.0202,-2.3206;2.1339,1.2702,1.4847;.0692,1.3518,1.731;3.3735,.9744,.6827;4.0342,.3942,-1.3432;2.3179,1.6837,2.486;3.99,.222,1.2145;.5373,.4903,-.4243;4.0186,1.8742,.6629;-.5879,1.394,-1.2495;-.8816,.8551,-2.1788;-.0667,2.3037,-1.5882;-1.7933,1.8464,-.5193;-2.2394,2.8417,-.6499;-2.7014,.8818,-.1281;-3.7533,1.3414,.6804;-4.3524,2.1047,.153;-4.4006,.4848,.9116;-3.3741,1.777,1.6204; 0.7512172 0.5038423 0.3580160 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= 305 305 305 305 305 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 0.7535 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 N H H H H N C C C H C H C H H H B H C H H C H O C H H H 13 13 13 14 1 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 13 1 1 13 1 17 13 1 1 1 0.00064 -0.00068 -0.00277 0.00113 -0.00007 -0.00007 0.00006 -0.00015 0.00597 -0.00167 0.00365 0.00218 0.00035 0.00144 0.00166 -0.00023 -0.00018 0.00001 -0.00019 0.00166 -0.00015 -0.02254 0.01214 0.00782 0.40110 0.00756 0.02286 0.04886 0.00101 0.00052 -0.00050 0.71710 -0.76582 -3.11210 0.36661 -0.29989 -0.32286 0.26754 -0.67783 1.92786 -1.88080 4.10633 2.44945 1.55729 1.62020 7.40645 -0.25656 -0.81693 0.05805 -0.84677 2.38239 -0.66883 -25.33721 54.27964 34.93486 450.91696 33.80549 -13.85973 54.92884 4.50416 2.34585 -2.23900 0.25588 -0.27326 -1.11047 0.13081 -0.10701 -0.11520 0.09546 -0.24187 0.68791 -0.67112 1.46524 0.87402 0.55568 0.57813 2.64280 -0.09155 -0.29150 0.02071 -0.30215 0.85009 -0.23865 -9.04095 19.36833 12.46563 160.89839 12.06264 -4.94550 19.59998 1.60720 0.83706 -0.79893 0.23920 -0.25545 -1.03808 0.12229 -0.10003 -0.10769 0.08924 -0.22610 0.64307 -0.62737 1.36972 0.81705 0.51946 0.54044 2.47052 -0.08558 -0.27250 0.01936 -0.28245 0.79468 -0.22310 -8.45158 18.10574 11.65301 150.40971 11.27630 -4.62311 18.32229 1.50243 0.78249 -0.74685 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 -0.002081 0.002911 -0.004477 -0.006085 -0.002038 0.000295 0.001843 -0.005059 -0.024228 0.001404 0.001938 -0.004779 -0.000535 0.005303 -0.002330 0.001974 0.000297 0.002072 0.001006 -0.007998 0.002212 0.022201 -0.008610 0.008254 0.708485 -0.014139 0.158600 -0.014093 -0.004582 -0.004608 -0.004436 0.004359 0.000057 0.010039 0.008957 0.003383 0.000885 -0.000701 -0.001431 0.011965 0.001183 -0.003289 0.005387 0.001957 -0.003438 -0.003360 -0.000542 0.000306 -0.001483 -0.000337 0.015340 -0.000869 0.001905 0.003881 -0.002193 -0.472634 -0.056107 -0.170128 0.034587 0.010219 0.009665 0.008941 -0.002277 -0.002968 -0.005563 -0.002872 -0.001345 -0.001181 -0.001143 0.006489 0.012264 -0.002588 0.001351 -0.000608 -0.001421 -0.001866 0.005690 -0.001431 -0.000602 -0.000589 -0.000669 -0.007342 -0.001343 -0.024106 0.004729 -0.006061 -0.235850 0.070246 0.011528 -0.020494 -0.005636 -0.005057 -0.004505 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 0.002441 0.004792 0.000909 0.001098 0.000850 0.001930 0.002204 0.004190 0.004823 -0.002071 -0.009275 -0.005270 -0.001741 -0.000075 -0.004183 -0.001700 -0.001774 -0.000705 -0.000905 -0.004995 -0.000871 -0.040209 -0.004390 -0.003821 -0.107081 0.000326 0.119605 -0.014271 -0.006473 0.000676 -0.006794 0.000699 -0.002071 -0.000387 0.001131 -0.000060 0.000559 -0.001661 -0.004427 -0.003650 -0.000760 0.002712 0.001784 -0.000426 0.000944 0.006159 0.000339 -0.001012 0.001938 0.000531 0.000367 0.000091 0.010350 -0.004868 -0.009111 0.530147 -0.009703 0.278941 -0.001241 -0.004255 0.000081 0.006568 -0.003199 0.000300 -0.001278 -0.004704 0.001588 0.000338 -0.001016 -0.006974 -0.041135 0.005109 -0.005112 -0.008452 0.001188 0.001393 -0.004286 -0.000262 0.000538 -0.000419 -0.000174 -0.008208 0.000098 -0.002355 0.016810 0.000699 -0.038903 -0.022646 0.122420 -0.001987 0.007554 -0.002488 -0.011066 -0.5743 0.4068 0.7104 0.7817 0.0148 0.6235 0.2431 0.9134 -0.3265 -0.0047 -0.0015 0.0062 -0.627 -0.198 0.825 -0.224 -0.071 0.295 -0.209 -0.066 0.275 1 C 13 0.5148 -0.5456 0.6613 -0.2943 0.612 0.7341 0.8052 0.5725 -0.1545 -0.0048 -0.0019 0.0067 -0.648 -0.253 0.901 -0.231 -0.09 0.322 -0.216 -0.084 0.301 2 C 13 0.2488 0.0639 0.9664 0.9664 -0.0821 -0.2434 0.0638 0.9946 -0.0822 -0.0057 -0.0045 0.0102 -0.771 -0.598 1.369 -0.275 -0.213 0.489 -0.257 -0.199 0.457 3 C 13 0.8619 -0.1976 -0.467 0.5055 0.2621 0.822 0.04 0.9446 -0.3258 -0.0069 -0.0037 0.0106 -0.268 -0.142 0.41 -0.096 -0.051 0.146 -0.089 -0.047 0.137 4 N 14 0.8476 -0.2556 0.465 -0.5141 -0.1781 0.839 0.1316 0.9502 0.2824 -0.0023 -0.0016 0.004 -1.241 -0.878 2.119 -0.443 -0.313 0.756 -0.414 -0.293 0.707 5 H 1 0.6489 -0.4313 -0.6268 0.3968 -0.5112 0.7624 0.6492 0.7434 0.1606 -0.0015 -0.0011 0.0026 -0.815 -0.595 1.41 -0.291 -0.212 0.503 -0.272 -0.199 0.47 6 H 1 -0.3197 0.8587 0.4006 0.4985 -0.2071 0.8418 0.8058 0.4688 -0.3618 -0.002 -0.0019 0.0039 -1.065 -1.001 2.066 -0.38 -0.357 0.737 -0.355 -0.334 0.689 7 H 1 0.8263 -0.5629 -0.0187 0.4629 0.6599 0.5919 -0.3209 -0.4978 0.8058 -0.0078 -0.0047 0.0126 -4.169 -2.533 6.702 -1.487 -0.904 2.391 -1.391 -0.845 2.235 8 H 1 -0.183 0.7058 0.6844 0.9801 0.0767 0.183 -0.0766 -0.7043 0.7058 -0.0292 -0.0245 0.0537 -1.125 -0.946 2.071 -0.402 -0.338 0.739 -0.375 -0.316 0.691 9 N 14 -0.0778 -0.5824 0.8092 0.8948 0.3171 0.3143 -0.4396 0.7485 0.4965 -0.0062 4.0E-4 0.0058 -0.831 0.054 0.777 -0.296 0.019 0.277 -0.277 0.018 0.259 10 C 13 0.5416 0.8115 0.2195 -0.5007 0.1017 0.8596 0.6753 -0.5754 0.4614 -0.0109 -8.0E-4 0.0117 -1.457 -0.112 1.569 -0.52 -0.04 0.56 -0.486 -0.037 0.523 11 C 13 0.6583 0.5696 0.4921 0.6948 -0.2083 -0.6883 -0.2896 0.7951 -0.5329 -0.008 -0.005 0.013 -1.074 -0.667 1.741 -0.383 -0.238 0.621 -0.358 -0.222 0.581 12 C 13 -0.2218 -0.3837 0.8964 0.8737 0.3299 0.3574 -0.4329 0.8625 0.2621 -0.0018 -0.0014 0.0032 -0.973 -0.729 1.703 -0.347 -0.26 0.608 -0.325 -0.243 0.568 13 H 1 0.0575 0.855 -0.5154 -0.118 0.5184 0.8469 0.9914 0.0121 0.1307 -0.0043 -0.0011 0.0054 -0.575 -0.154 0.728 -0.205 -0.055 0.26 -0.192 -0.051 0.243 14 C 13 0.7396 0.6595 -0.1343 -0.4779 0.6551 0.5852 0.4739 -0.3686 0.7997 -0.0072 -0.0041 0.0113 -3.83 -2.208 6.038 -1.367 -0.788 2.154 -1.277 -0.736 2.014 15 H 1 0.1722 0.521 0.836 0.4266 0.7255 -0.54 0.8879 -0.4496 0.0973 -0.0015 -0.0013 0.0029 -0.205 -0.181 0.385 -0.073 -0.065 0.138 -0.068 -0.06 0.129 16 C 13 0.7231 0.5435 0.4262 -0.0911 -0.5366 0.8389 0.6847 -0.6455 -0.3385 -0.0016 -8.0E-4 0.0025 -0.871 -0.446 1.318 -0.311 -0.159 0.47 -0.291 -0.149 0.439 17 H 1 -0.1798 0.7612 0.623 -0.4569 -0.6255 0.6324 0.8711 -0.171 0.4603 -0.0017 -0.0016 0.0032 -0.886 -0.84 1.726 -0.316 -0.3 0.616 -0.295 -0.28 0.576 18 H 1 -0.4572 -0.5356 0.71 0.1778 0.7272 0.663 0.8714 -0.4293 0.2372 -9.0E-4 -7.0E-4 0.0016 -0.469 -0.382 0.852 -0.168 -0.136 0.304 -0.157 -0.128 0.284 19 H 1 0.5252 0.3454 0.7777 0.8321 -0.0168 -0.5544 -0.1784 0.9383 -0.2962 -0.0107 -0.0081 0.0189 -1.839 -1.394 3.233 -0.656 -0.497 1.154 -0.613 -0.465 1.078 20 B 11 -0.1094 -0.356 0.9281 0.2298 0.8993 0.3721 0.9671 -0.2539 0.0166 -0.0014 -0.0011 0.0024 -0.743 -0.561 1.303 -0.265 -0.2 0.465 -0.248 -0.187 0.435 21 H 1 0.5651 0.628 -0.535 0.2474 0.4897 0.8361 0.787 -0.6048 0.1214 -0.0323 -0.0224 0.0547 -4.331 -3.009 7.34 -1.545 -1.074 2.619 -1.445 -1.004 2.448 22 C 13 0.0959 -0.6995 0.7082 0.9738 0.2132 0.0787 -0.2061 0.6821 0.7016 -0.0125 -0.01 0.0225 -6.688 -5.317 12.005 -2.386 -1.897 4.284 -2.231 -1.774 4.004 23 H 1 0.4523 0.1318 0.8821 0.1494 0.9639 -0.2206 0.8793 -0.2315 -0.4163 -0.0106 -0.0029 0.0136 -5.671 -1.571 7.242 -2.024 -0.561 2.584 -1.892 -0.524 2.416 24 H 1 0.2782 0.845 -0.4566 -0.3081 0.5288 0.7908 0.9098 -0.0793 0.4075 -0.4869 -0.4684 0.9553 -65.333 -62.857 128.19 -23.312 -22.429 45.742 -21.793 -20.967 42.76 25 C 13 0.0296 0.9844 0.1733 0.9938 -0.0476 0.1003 -0.107 -0.1692 0.9798 -0.0601 -0.0151 0.0752 -32.057 -8.075 40.132 -11.439 -2.881 14.32 -10.693 -2.694 13.387 26 H 1 0.1858 0.7804 -0.5971 0.6289 -0.5614 -0.538 0.755 0.2755 0.5951 -0.2353 -0.1868 0.4221 17.027 13.516 -30.543 6.076 4.823 -10.898 5.679 4.509 -10.188 27 O 17 0.4259 0.1403 0.8938 0.8662 0.2219 -0.4476 -0.2612 0.9649 -0.027 -0.0214 -0.0171 0.0385 -2.871 -2.296 5.167 -1.025 -0.819 1.844 -0.958 -0.766 1.724 28 C 13 0.5168 -0.1522 0.8424 0.7828 0.4825 -0.3931 -0.3466 0.8626 0.3685 -0.0096 -0.0064 0.016 -5.128 -3.434 8.562 -1.83 -1.225 3.055 -1.711 -1.145 2.856 29 H 1 -0.2125 0.1673 0.9627 0.9762 -0.0084 0.2169 0.0444 0.9859 -0.1616 -0.0055 -0.0046 0.0101 -2.939 -2.452 5.391 -1.049 -0.875 1.924 -0.98 -0.818 1.798 30 H 1 -2.77782993e+00 -4.49825223e-01 5.81956067e-02 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 7 1 1 1 1 7 6 6 6 1 6 1 6 1 1 1 5 1 6 1 1 6 1 8 6 1 1 1 -0.002405049 -0.002452715 0.002152936 -0.001668241 0.002336270 0.001311689 -0.051888179 0.001852712 -0.042546947 0.013703669 -0.019373930 0.001104905 0.001697046 0.001167129 -0.001335534 0.000314267 0.000117175 0.000508984 0.000369452 -0.000101870 0.000565916 -0.001455682 0.000456553 -0.003157129 0.006786008 0.022612640 -0.008816786 0.026915361 0.019972338 -0.040599295 0.033795983 -0.021715697 -0.047750495 -0.011618259 0.005396657 -0.003277267 -0.000637352 0.000435875 0.001196772 -0.012356966 -0.005284680 -0.004308490 0.003653260 0.000495573 -0.002853811 0.005708119 -0.000080389 -0.002347133 -0.000782502 0.000078491 0.002730514 -0.001006555 0.000062020 0.002910813 0.000626962 -0.000094702 0.000342411 0.011285480 0.002690203 0.046958799 -0.000861598 0.000023196 0.000562755 -0.049212367 -0.031329603 0.040568830 -0.008536904 0.021792621 0.015425506 0.014340848 -0.000983919 0.009944961 0.070893399 0.013781151 0.042766285 -0.015969463 -0.021224281 0.000766553 -0.038921648 0.010214042 -0.004738384 0.025153180 0.012359579 -0.025031651 -0.015048803 -0.019553153 -0.007296594 0.013059814 -0.007244891 0.014288663 -0.015933280 0.013595604 0.009952226 0.070893399 0.019059437 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7535 0.7536 0.7537 0.7537 0.7538 0.7538 0.7539 0.7538 0.7537 0.7538 0.7539 0.7540 0.7545 0.7545 0.7544 0.7543 0.7544 0.7544 0.7544 0.7543 0.7542 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 open 1 1 1 -637.647676046231 -637.647679180224 -0.000003133993 -637.647679432172 -0.000000251948 -637.647679448042 -0.000000015871 -637.647679455907 -0.000000007865 -637.647679456828 -0.000000000920 -637.647679456976 -0.000000000148 -637.647679456997 -0.000000000021 -637.647679456987 0.000000000010 -637.647679457 9 0.7541 6.306280864742e+02 -3.422674310071e+03 1.183099659160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7541 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C N H H H H N C C C H C H C H H H B H C H H C H O C H H H 13 13 13 14 1 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 13 1 1 13 1 17 13 1 1 1 -0.00004 0.00005 -0.00224 -0.00088 0.00004 -0.00001 0.00002 -0.00000 0.00115 -0.00243 0.00029 0.00116 0.00002 -0.00037 0.00030 0.00066 -0.00004 0.00006 0.00016 0.02977 0.00004 -0.01859 0.02315 0.00024 0.24947 -0.00731 0.04143 0.00463 0.00150 -0.00044 0.00106 -0.04245 0.05836 -2.52327 -0.28484 0.19366 -0.03336 0.08103 -0.00896 0.37311 -2.73556 0.33045 1.30572 0.09690 -0.41869 1.36286 0.73745 -0.16212 0.26344 0.70429 42.69456 0.17436 -20.90130 103.47785 1.07037 280.45112 -32.65840 -25.11501 5.20768 6.71408 -1.95013 4.72902 -0.01515 0.02082 -0.90037 -0.10164 0.06910 -0.01190 0.02891 -0.00320 0.13314 -0.97612 0.11791 0.46591 0.03458 -0.14940 0.48630 0.26314 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1.281 -0.364 -0.093 0.457 -0.34 -0.087 0.427 11 C 13 0.1687 0.2514 0.9531 0.9855 -0.0261 -0.1676 -0.0172 0.9675 -0.2521 -0.004 -7.0E-4 0.0047 -0.54 -0.09 0.63 -0.193 -0.032 0.225 -0.18 -0.03 0.21 12 C 13 0.2766 0.9276 -0.251 0.4342 0.1123 0.8938 0.8573 -0.3562 -0.3717 -0.002 -0.0015 0.0035 -1.051 -0.801 1.851 -0.375 -0.286 0.661 -0.35 -0.267 0.618 13 H 1 0.2612 0.9359 -0.2365 -0.3706 0.3235 0.8707 0.8913 -0.1398 0.4313 -0.0029 -0.0014 0.0043 -0.395 -0.186 0.581 -0.141 -0.066 0.207 -0.132 -0.062 0.194 14 C 13 0.3831 0.9216 -0.063 -0.6186 0.3066 0.7234 0.686 -0.2382 0.6875 -0.0077 -0.005 0.0127 -4.11 -2.691 6.801 -1.467 -0.96 2.427 -1.371 -0.897 2.268 15 H 1 -0.2188 -0.6179 0.7552 0.0194 0.771 0.6365 0.9756 -0.1539 0.1567 -0.0013 -0.0011 0.0024 -0.177 -0.142 0.319 -0.063 -0.051 0.114 -0.059 -0.047 0.106 16 C 13 0.3214 0.2474 0.9141 0.1375 0.9428 -0.3035 0.9369 -0.2232 -0.269 -0.001 -7.0E-4 0.0017 -0.509 -0.379 0.888 -0.182 -0.135 0.317 -0.17 -0.126 0.296 17 H 1 0.3083 0.8555 -0.416 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1.70802 1.73417 1.74308 1.78344 1.78489 1.79857 1.80252 1.82360 1.83331 1.85107 1.86206 1.87046 1.88443 1.88625 1.89092 1.90420 1.91388 1.92626 1.94981 1.95385 1.97083 1.98441 1.98659 1.99657 2.00406 2.01189 2.01439 2.02048 2.02375 2.02893 2.06058 2.07142 2.10490 2.10667 2.11651 2.13156 2.14883 2.15932 2.16977 2.18424 2.20357 2.22938 2.24022 2.24396 2.24879 2.26349 2.27202 2.29607 2.30960 2.32101 2.33414 2.36856 2.38848 2.39727 2.41041 2.43251 2.46911 2.47429 2.48205 2.48926 2.51909 2.55619 2.57506 2.58130 2.59864 2.60596 2.64382 2.66448 2.70754 2.73492 2.73552 2.75945 2.76465 2.79790 2.79985 2.82934 2.83664 2.86096 2.87532 2.90141 2.91429 2.95242 2.95996 2.96831 2.98802 3.00204 3.01978 3.03808 3.06112 3.09384 3.09567 3.11404 3.16752 3.17241 3.21256 3.24607 3.30868 3.42323 3.44168 3.47698 3.61488 3.62944 3.72684 2-A. -1.32304065e+00 -1.84820762e+00 4.23163554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3628 -4.6977 1.0756 5.8765 -78.4004 -77.8814 -93.9502 -4.7162 -2.8468 -0.1714 5.0102 5.5293 -10.5395 -4.7162 -2.8468 -0.1714 -62.1210 -56.7545 2.7306 -16.2736 -6.9744 16.3305 -9.8790 0.5094 5.9422 0.8101 -2292.3560 -1364.2568 -508.2588 -47.2505 -36.7945 -46.7886 -31.9539 -5.5288 14.3211 -599.8344 -501.0300 -359.4818 9.2017 -5.4484 -9.7751 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -637.6476795 0.754094 0. 0.750013 4.897E-9 4.967E-6 0.7102065,-4.3736829,3.6634764,0.3873888,1.1454938,-6.6999693 C01 [X(C11H16B1N2O1)] -2.294597 -0.2004872 -0.2000123 -0.000006077 0.000002651 0.000002754 0.000005322 0.000003611 0.000002070 -0.000009197 -0.000006975 0.000005828 0.000004356 -0.000016925 0.000007623 0.000000218 0.000010545 0.000000432 0.000000276 -0.000001806 -0.000000557 -0.000001389 -0.000000537 0.000001138 0.000001672 -0.000002933 -0.000001973 0.000000197 0.000011129 0.000001445 -0.000007297 -0.000003003 0.000001933 -0.000006138 -0.000000343 -0.000000970 -0.000001381 -0.000002093 0.000001089 0.000002059 -0.000000457 0.000001703 0.000000087 -0.000002207 -0.000001773 -0.000000783 0.000000535 0.000000400 -0.000000524 0.000002942 0.000000279 0.000001088 -0.000000311 0.000000365 -0.000000791 0.000000296 -0.000000814 0.000000724 0.000001602 -0.000000020 0.000027033 0.000001203 -0.000004988 0.000000499 -0.000000045 -0.000000170 -0.000007124 0.000001306 0.000003966 0.000001710 -0.000002511 -0.000001689 0.000002160 0.000002702 -0.000001522 -0.000012484 0.000004080 0.000000907 0.000001270 -0.000003678 -0.000001669 0.000001581 0.000002002 -0.000013945 0.000003104 -0.000001803 -0.000000164 -0.000000384 -0.000000882 -0.000000493 0.000001064 0.000000735 -0.000000857 -0.000000850 0.000001167 -0.000000325 186.94150000000002 AuxInfo=1/0/N:28,16,12,14,10,11,22,1,2,25,3,20,4,9,27/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HCHHC3HOCHHH/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;s22;s22;s22;s25;s25;s27;s28;s28;s28;/rC:-3.0491,-.1332,.2219;-2.5837,.3864,-.9459;-.8245,.0828,.422;-1.9502,-.3033,1.0369;-1.8941,-.6845,1.9918;-4.0585,-.3849,.5312;-3.1039,.6772,-1.8528;-.5404,.8691,-1.4537;-1.2194,.51,-.7886;1.4978,1.1972,.1548;1.2965,-1.4183,.4144;2.3678,.9852,-.844;1.3179,2.2476,.4327;2.1865,-1.5377,-.5792;.9591,-2.3502,.8917;2.7757,-.3779,-1.3375;2.8702,1.8286,-1.3385;2.5542,-2.5265,-.8863;2.5292,-.4737,-2.4142;.7234,.0055,.9306;3.8804,-.4505,-1.3147;.795,.1864,2.5817;.2563,1.1166,2.8728;1.8533,.3689,2.8278;.3547,-.9448,3.4288;.8685,-1.2418,4.3531;-.989,-1.2646,3.4175;-1.3345,-2.4277,4.1242;-1.0691,-2.3345,5.1922;-2.4215,-2.562,4.0427;-.8248,-3.3138,3.7093; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 87 C1[X(C11H16BN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94150000000002 AuxInfo=1/0/N:28,16,12,14,10,11,22,1,2,25,3,20,4,9,27/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HCHHC3HOCHHH/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;s22;s22;s22;s25;s25;s27;s28;s28;s28;/rC:-3.0491,-.1332,.2219;-2.5837,.3864,-.9459;-.8245,.0828,.422;-1.9502,-.3033,1.0369;-1.8941,-.6845,1.9918;-4.0585,-.3849,.5312;-3.1039,.6772,-1.8528;-.5404,.8691,-1.4537;-1.2194,.51,-.7886;1.4978,1.1972,.1548;1.2965,-1.4183,.4144;2.3678,.9852,-.844;1.3179,2.2476,.4327;2.1865,-1.5377,-.5792;.9591,-2.3502,.8917;2.7757,-.3779,-1.3375;2.8702,1.8286,-1.3385;2.5542,-2.5265,-.8863;2.5292,-.4737,-2.4142;.7234,.0055,.9306;3.8804,-.4505,-1.3147;.795,.1864,2.5817;.2563,1.1166,2.8728;1.8533,.3689,2.8278;.3547,-.9448,3.4288;.8685,-1.2418,4.3531;-.989,-1.2646,3.4175;-1.3345,-2.4277,4.1242;-1.0691,-2.3345,5.1922;-2.4215,-2.562,4.0427;-.8248,-3.3138,3.7092; 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 14 1 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "53_OlefOMe_opt.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 1 1 1 2 2 3 3 3 4 8 10 10 10 11 11 11 12 12 14 14 16 16 20 22 22 22 25 25 27 28 28 28 2 4 6 7 9 4 9 20 5 9 12 13 20 14 15 20 16 17 16 18 19 21 22 23 24 25 26 27 28 29 30 31 1.3603 1.3787 1.0854 1.0852 1.3789 1.3395 1.3431 1.6312 1.0297 1.016 1.3414 1.1013 1.6192 1.3392 1.1001 1.6193 1.506 1.0992 1.5057 1.0988 1.1086 1.1073 1.6625 1.1137 1.1018 1.4802 1.0985 1.3813 1.4041 1.1044 1.0983 1.1032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 4 1 1 7 4 4 9 1 1 3 2 2 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 12 14 14 19 3 3 3 10 10 11 20 20 20 23 23 24 22 22 26 25 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 4 6 6 7 9 9 9 20 20 3 5 5 3 8 8 13 20 20 15 20 20 16 17 17 16 18 18 14 19 21 19 21 21 10 11 22 11 22 22 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 106.3778 130.6534 122.9678 130.9776 105.9498 123.0711 104.9765 129.8374 125.1084 111.2736 129.5891 119.1253 111.4201 128.1846 120.3952 116.4003 123.408 120.1903 116.7574 123.3777 119.8635 124.2453 120.6694 115.0419 124.4035 120.6651 114.9234 115.2218 109.6442 108.8289 109.6096 109.2429 103.6573 105.6376 106.1481 110.2054 108.9689 112.0374 113.3948 109.249 106.3324 118.1915 105.5357 110.1726 106.5277 123.3002 117.4915 113.5396 115.2763 110.959 107.9039 111.2459 108.6543 108.6926 109.3373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 6 6 2 2 6 6 1 1 7 7 9 9 20 20 4 4 20 20 4 4 4 9 9 9 13 13 20 20 12 12 12 13 13 13 15 15 20 20 14 14 14 15 15 15 10 10 10 17 17 17 11 11 11 18 18 18 3 3 3 10 10 10 11 11 11 20 20 23 23 24 24 22 26 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 25 25 27 27 27 2 2 2 2 4 4 4 4 9 9 9 9 4 4 4 4 9 9 9 9 20 20 20 20 20 20 12 12 12 12 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 27 27 28 28 28 7 9 7 9 3 5 3 5 3 8 3 8 1 5 1 5 2 8 2 8 10 11 22 10 11 22 16 17 16 17 3 11 22 3 11 22 16 18 16 18 3 10 22 3 10 22 14 19 21 14 19 21 12 19 21 12 19 21 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 28 28 29 30 31 -179.5843 -0.0226 0.0497 179.6113 -0.2773 -178.9835 -179.9462 1.3475 0.3155 -179.5314 179.9206 0.0737 0.4595 179.3182 -176.408 2.4507 -0.4755 179.385 176.5844 -3.5551 -153.4303 90.9458 -32.2187 30.2695 -85.3543 151.4812 178.0393 0.5549 -2.3912 -179.8756 -107.5449 6.1338 132.4395 72.009 -174.3123 -48.0066 -179.1775 -0.265 0.3983 179.3107 108.1975 -5.1471 -130.668 -72.2393 174.4161 48.8951 -2.9904 121.2064 -126.0506 174.6213 -61.1818 51.5612 4.0275 -120.1875 126.8672 -174.941 60.844 -52.1012 -53.1842 -166.6346 73.8006 64.1282 -49.3222 -168.887 -172.0087 74.5409 -45.0239 140.3292 -67.9687 -93.1289 58.5732 20.8661 172.5682 173.5916 -32.0146 60.6447 179.572 -60.4966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00155 0.00345 0.00418 0.00550 0.00565 0.00767 0.00905 0.00923 0.01064 0.01138 0.01251 0.01608 0.01879 0.01894 0.01918 0.02035 0.02529 0.03438 0.03768 0.04035 0.04213 0.04561 0.04981 0.04988 0.05714 0.06713 0.06935 0.08181 0.08540 0.08657 0.08923 0.09732 0.09853 0.10133 0.10502 0.10592 0.10763 0.11046 0.11358 0.11985 0.12239 0.12462 0.13632 0.14740 0.14865 0.15473 0.18096 0.18335 0.18767 0.18961 0.20127 0.20696 0.22155 0.23049 0.24053 0.25765 0.26094 0.29195 0.30101 0.30210 0.31960 0.32593 0.33041 0.33290 0.33633 0.34116 0.34133 0.34400 0.34565 0.34691 0.34755 0.34909 0.36962 0.38384 0.38514 0.39448 0.40848 0.43284 0.44743 0.46086 0.47320 0.48737 0.56790 0.60342 0.63554 0.76169 Angle between quadratic step and forces= 79.42 degrees. 1 2 0.00059728 0.00000028 0.00000012 0.00000001 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 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 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 2.57052 2.60535 2.05103 2.05071 2.60570 2.53131 2.53808 3.08252 1.94586 1.91997 2.53494 2.08113 3.05992 2.53070 2.07890 3.06002 2.84587 2.07719 2.84539 2.07645 2.09503 2.09248 3.14161 2.10451 2.08211 2.79714 2.07577 2.61029 2.65341 2.08703 2.07551 2.08478 1.85664 2.28033 2.14619 2.28599 1.84917 2.14800 1.83219 2.26609 2.18355 1.94209 2.26176 2.07913 1.94465 2.23724 2.10129 2.03157 2.15388 2.09772 2.03780 2.15335 2.09201 2.16849 2.10608 2.00786 2.17125 2.10600 2.00579 2.01100 1.91365 1.89942 1.91305 1.90665 1.80916 1.84372 1.85263 1.92345 1.90187 1.95542 1.97911 1.90675 1.85585 2.06283 1.84195 1.92288 1.85926 2.15199 2.05061 1.98164 2.01195 1.93660 1.88328 1.94161 1.89637 1.89704 1.90830 -3.13434 -0.00039 0.00087 3.13481 -0.00484 -3.12385 -3.14065 0.02352 0.00551 -3.13341 3.14021 0.00129 0.00802 3.12969 -3.07890 0.04277 -0.00830 3.13086 3.08198 -0.06205 -2.67786 1.58730 -0.56232 0.52830 -1.48971 2.64384 3.10737 0.00969 -0.04173 -3.13942 -1.87701 0.10706 2.31151 1.25679 -3.04232 -0.83787 -3.12724 -0.00463 0.00695 3.12956 1.88840 -0.08983 -2.28059 -1.26081 3.04414 0.85338 -0.05219 2.11545 -2.20000 3.04772 -1.06782 0.89991 0.07029 -2.09767 2.21425 -3.05330 1.06193 -0.90934 -0.92824 -2.90832 1.28806 1.11925 -0.86084 -2.94763 -3.00212 1.30098 -0.78582 2.44921 -1.18628 -1.62541 1.02229 0.36418 3.01188 3.02975 -0.55876 1.05845 3.13412 -1.05586 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00001 -0.00002 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 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 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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 0.00007 -0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00005 -0.00014 0.00005 -0.00001 0.00011 -0.00005 0.00007 -0.00009 -0.00003 0.00007 0.00003 0.00009 0.00005 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00009 -0.00003 0.00001 0.00006 0.00003 -0.00025 -0.00006 -0.00034 0.00003 -0.00021 0.00007 -0.00016 -0.00001 0.00023 -0.00006 0.00019 -0.00001 0.00021 0.00003 0.00025 -0.00038 -0.00043 -0.00045 -0.00043 -0.00048 -0.00050 -0.00005 -0.00003 0.00008 0.00010 -0.00012 -0.00013 0.00003 0.00002 0.00001 0.00017 0.00001 -0.00000 0.00008 0.00006 0.00010 0.00005 -0.00004 0.00017 0.00012 0.00002 0.00005 0.00007 0.00006 0.00004 0.00006 0.00004 -0.00014 -0.00015 -0.00015 -0.00012 -0.00013 -0.00013 0.00033 0.00035 0.00031 0.00029 0.00030 0.00026 0.00042 0.00044 0.00040 0.00019 0.00064 0.00011 0.00056 0.00013 0.00058 -0.00046 -0.00004 0.00007 0.00008 0.00006 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00005 -0.00014 0.00005 -0.00001 0.00011 -0.00005 0.00007 -0.00009 -0.00003 0.00007 0.00003 0.00009 0.00005 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00009 -0.00003 0.00001 0.00006 0.00003 -0.00025 -0.00006 -0.00034 0.00003 -0.00021 0.00007 -0.00016 -0.00001 0.00023 -0.00006 0.00019 -0.00001 0.00021 0.00003 0.00025 -0.00038 -0.00043 -0.00045 -0.00043 -0.00048 -0.00050 -0.00005 -0.00003 0.00008 0.00010 -0.00012 -0.00013 0.00003 0.00002 0.00001 0.00017 0.00001 -0.00000 0.00008 0.00006 0.00010 0.00005 -0.00004 0.00017 0.00012 0.00002 0.00005 0.00007 0.00006 0.00004 0.00006 0.00004 -0.00014 -0.00015 -0.00015 -0.00012 -0.00013 -0.00013 0.00033 0.00035 0.00031 0.00029 0.00030 0.00026 0.00042 0.00044 0.00040 0.00019 0.00064 0.00011 0.00056 0.00013 0.00058 -0.00046 -0.00004 0.00007 0.00008 0.00006 2.57052 2.60535 2.05103 2.05071 2.60569 2.53130 2.53809 3.08259 1.94584 1.91997 2.53494 2.08113 3.05986 2.53070 2.07890 3.05999 2.84586 2.07719 2.84540 2.07645 2.09503 2.09249 3.14162 2.10451 2.08212 2.79710 2.07577 2.61026 2.65341 2.08703 2.07551 2.08477 1.85664 2.28033 2.14620 2.28597 1.84918 2.14801 1.83219 2.26609 2.18355 1.94209 2.26180 2.07910 1.94464 2.23725 2.10129 2.03157 2.15386 2.09773 2.03781 2.15333 2.09202 2.16849 2.10609 2.00785 2.17124 2.10601 2.00579 2.01101 1.91364 1.89941 1.91306 1.90664 1.80916 1.84377 1.85259 1.92330 1.90191 1.95541 1.97922 1.90671 1.85592 2.06274 1.84192 1.92294 1.85929 2.15209 2.05066 1.98168 2.01194 1.93661 1.88327 1.94159 1.89638 1.89706 1.90830 -3.13442 -0.00043 0.00088 3.13487 -0.00481 -3.12410 -3.14071 0.02318 0.00553 -3.13363 3.14028 0.00112 0.00801 3.12993 -3.07896 0.04296 -0.00831 3.13107 3.08201 -0.06180 -2.67824 1.58688 -0.56277 0.52788 -1.49019 2.64335 3.10732 0.00966 -0.04165 -3.13932 -1.87713 0.10692 2.31154 1.25681 -3.04232 -0.83770 -3.12722 -0.00463 0.00703 3.12962 1.88850 -0.08978 -2.28063 -1.26065 3.04425 0.85340 -0.05214 2.11553 -2.19994 3.04775 -1.06777 0.89996 0.07016 -2.09782 2.21410 -3.05342 1.06180 -0.90947 -0.92791 -2.90797 1.28837 1.11953 -0.86053 -2.94737 -3.00170 1.30142 -0.78542 2.44940 -1.18564 -1.62529 1.02286 0.36431 3.01246 3.02929 -0.55880 1.05852 3.13420 -1.05580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002763 0.000597 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.465477e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 54 971.3216818650 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 -0.0227968855 0.000000 1.360259 0.000000 2.243919 2.248974 0.000000 1.378692 2.192874 1.339509 0.000000 2.184146 3.201976 2.048716 1.029703 0.000000 1.085357 2.225299 3.269414 2.169643 2.628200 0.000000 2.227988 1.085187 3.274677 3.262355 4.254272 2.778979 0.000000 3.178877 2.160017 2.053540 3.092727 4.014680 4.229549 2.601489 0.000000 2.186876 1.378875 1.343095 2.127919 3.100467 3.256263 2.170707 1.016003 0.000000 4.737991 4.304361 2.589727 3.862441 4.291968 5.789417 5.047469 2.617107 2.957287 0.000000 4.535714 4.490366 2.598494 3.488792 3.634193 5.455052 5.375419 3.477915 3.390434 2.636028 0.000000 5.632871 4.988594 3.550782 4.882929 5.384607 6.713088 5.572476 2.973710 3.618955 1.341435 2.916772 0.000000 4.978212 4.537245 3.045708 4.189555 4.620051 5.987074 5.219396 2.985297 3.308881 1.101285 3.665928 2.079907 0.000000 5.479546 5.156684 3.562943 4.609481 4.897939 6.446828 5.875081 3.740760 3.979536 2.914204 1.339187 2.543156 4.013269 0.000000 4.629177 4.839154 3.053116 3.560138 3.482249 5.400776 5.762443 4.255956 3.968605 3.662994 1.100109 4.015200 4.634531 2.080917 0.000000 6.034840 5.427751 4.033571 5.289341 5.743339 7.085057 5.995739 3.544731 4.129195 2.518141 2.517783 1.505970 3.485989 1.505714 3.487007 0.000000 6.428140 5.654980 4.449511 5.781318 6.332899 7.510138 6.105791 3.544900 4.331965 2.124133 4.011335 1.099203 2.392165 3.517879 5.107662 2.208521 0.000000 6.192983 5.906524 4.464996 5.378742 5.609370 7.093920 6.573643 4.629124 4.844570 4.008256 2.121747 3.516873 5.104917 1.098812 2.395178 2.206579 4.389870 0.000000 6.179140 5.388622 4.427297 5.657183 6.246874 7.216704 5.776858 3.485417 4.202604 3.233440 3.226814 2.149324 4.120325 2.148659 4.112834 1.108644 2.563899 2.559125 0.000000 3.840960 3.821430 1.631201 2.693433 2.907522 4.814379 4.779872 2.833377 2.642869 1.619240 1.619290 2.610229 2.372396 2.607985 2.367779 3.082776 3.616830 3.614470 3.831235 0.000000 7.104849 6.528432 5.043481 6.288645 6.658329 8.150901 7.095192 4.615612 5.216005 3.248216 3.256172 2.137857 4.110864 2.142955 4.124469 1.107295 2.492967 2.500441 1.742097 3.900794 0.000000 4.521857 4.888674 2.701455 3.187759 2.887469 5.299670 5.925103 4.305064 3.939706 2.721364 2.742938 3.853248 3.023279 3.860024 3.052404 4.427416 4.729856 4.741508 5.329350 1.662466 5.010754 0.000000 4.417538 4.814682 2.871158 3.202370 2.940108 5.133688 5.815107 4.406201 3.993964 2.989261 3.681244 4.276767 2.891420 4.763094 4.054307 5.129129 5.007477 5.716982 5.970542 2.285773 5.755465 1.113657 0.000000 5.574580 5.824772 3.611187 4.257403 3.981413 6.386822 6.824747 4.930643 4.747613 2.820929 3.054274 3.758580 3.090737 3.918360 3.455652 4.331118 4.530234 4.761247 5.352119 2.237847 4.684147 1.101805 1.763945 0.000000 4.746403 5.435445 3.389311 3.383018 2.681372 5.308969 6.518270 5.284870 4.730804 4.076057 3.193441 5.102394 4.482805 4.446451 2.962656 5.375909 6.061899 5.095107 6.252264 2.698099 5.930949 1.480180 2.137306 2.081539 0.000000 5.800300 6.530569 4.480482 4.452285 3.676758 6.294151 7.614194 6.337152 5.819383 4.895979 3.965837 5.849536 5.267537 5.113881 3.635651 6.063534 6.769637 5.651855 7.010250 3.645529 6.466970 2.276589 2.850963 2.427027 1.098452 0.000000 3.966812 4.930308 3.288714 2.741329 1.785556 4.304140 6.001582 5.336861 4.570931 4.784400 3.777055 5.872854 5.154262 5.111933 3.369458 6.129388 6.861568 5.715747 6.856514 3.275666 6.838717 2.446748 2.741851 3.330917 1.381308 2.080042 0.000000 4.840749 5.931780 4.502135 3.797821 2.810545 4.950016 6.963894 6.527795 5.725293 6.076056 4.658760 7.073743 6.520779 5.942316 3.964271 7.136196 8.101633 6.343259 7.841971 4.511554 7.790136 3.707722 4.081501 4.434353 2.352843 2.512394 1.404123 0.000000 5.785335 6.882860 5.353328 4.708321 3.693996 5.870421 7.927330 7.396620 6.624471 6.666161 5.409549 7.698589 7.024661 6.674007 4.754773 7.826075 8.689028 7.079082 8.617832 5.181633 8.389691 4.079720 4.364197 4.630219 2.658562 2.377509 2.073804 1.104407 0.000000 4.570786 5.797097 4.759757 3.789301 2.830108 4.444114 6.761317 6.746960 5.850139 6.679013 5.319498 7.707161 7.081490 6.606441 4.626267 7.792822 8.731390 7.003907 8.400139 5.115424 8.536678 4.475906 4.698015 5.323534 3.270995 3.558604 2.031266 1.098313 1.789405 0.000000 5.217818 6.201305 4.726872 4.179821 3.317618 5.397674 7.215191 6.650826 5.916749 6.195048 4.353120 7.028977 6.801189 5.532943 3.471245 6.859519 8.097983 5.758222 7.537395 4.597341 7.455086 4.018257 4.636489 4.638062 2.661238 2.752338 2.076370 1.103216 1.793815 1.796056 0.000000 C11H16BN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94150000000002 AuxInfo=1/0/N:28,16,12,14,10,11,22,1,2,25,3,20,4,9,27/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HCHHC3HOCHHH/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;s22;s22;s22;s25;s25;s27;s28;s28;s28;/rC:-1.3053,-2.8122,.2473;-.0145,-3.2388,.2022;-.0214,-1.0235,-.1852;-1.2752,-1.4556,.0031;-2.0494,-.7776,-.0306;-2.2252,-3.3599,.4256;.4131,-4.2277,.3321;1.7528,-2.0575,-.181;.745,-2.1203,-.0685;1.9129,.3207,-1.2616;.8839,1.0796,1.0436;3.1292,.5202,-.7322;1.8831,.0202,-2.3206;2.1339,1.2702,1.4847;.0692,1.3518,1.731;3.3735,.9744,.6827;4.0342,.3942,-1.3432;2.3179,1.6837,2.486;3.99,.222,1.2145;.5373,.4903,-.4243;4.0186,1.8742,.6629;-.5879,1.394,-1.2495;-.8816,.8551,-2.1788;-.0667,2.3037,-1.5882;-1.7933,1.8464,-.5193;-2.2394,2.8417,-.6499;-2.7014,.8818,-.1281;-3.7533,1.3414,.6804;-4.3524,2.1047,.153;-4.4006,.4848,.9116;-3.3741,1.777,1.6204; 0.7512172 0.5038423 0.3580160 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -637.647679456997 -637.647679457 1 0.7541 6.306280873348e+02 -3.422674309201e+03 1.183099657430e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7541 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open 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. 9344 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= 2.67D-14 1.04D-09 XBig12= 1.61D+02 2.42D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.67D-14 1.04D-09 XBig12= 2.08D+01 6.34D-01. 93 vectors produced by pass 2 Test12= 2.67D-14 1.04D-09 XBig12= 4.86D-01 7.92D-02. 93 vectors produced by pass 3 Test12= 2.67D-14 1.04D-09 XBig12= 6.04D-03 8.91D-03. 93 vectors produced by pass 4 Test12= 2.67D-14 1.04D-09 XBig12= 5.24D-05 5.93D-04. 93 vectors produced by pass 5 Test12= 2.67D-14 1.04D-09 XBig12= 3.73D-07 4.89D-05. 93 vectors produced by pass 6 Test12= 2.67D-14 1.04D-09 XBig12= 3.57D-09 4.44D-06. 52 vectors produced by pass 7 Test12= 2.67D-14 1.04D-09 XBig12= 2.88D-11 3.83D-07. 5 vectors produced by pass 8 Test12= 2.67D-14 1.04D-09 XBig12= 2.44D-13 3.31D-08. 3 vectors produced by pass 9 Test12= 2.67D-14 1.04D-09 XBig12= 2.73D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 711 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.578 7.089 138.159 2.590 2.438 111.578 186.960 4.603 145.235 5.971 2.087 126.947 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 N H H H H N C C C H C H C H H H B H C H H C H O C H H H 13 13 13 14 1 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 13 1 1 13 1 17 13 1 1 1 -0.00004 0.00005 -0.00224 -0.00088 0.00004 -0.00001 0.00002 -0.00000 0.00115 -0.00243 0.00029 0.00116 0.00002 -0.00037 0.00030 0.00066 -0.00004 0.00006 0.00016 0.02977 0.00004 -0.01859 0.02315 0.00024 0.24947 -0.00731 0.04143 0.00463 0.00150 -0.00044 0.00106 -0.04245 0.05835 -2.52331 -0.28484 0.19366 -0.03336 0.08103 -0.00897 0.37312 -2.73560 0.33041 1.30575 0.09690 -0.41866 1.36287 0.73744 -0.16212 0.26343 0.70431 42.69461 0.17438 -20.90132 103.47784 1.07037 280.45101 -32.65840 -25.11507 5.20763 6.71409 -1.95010 4.72904 -0.01515 0.02082 -0.90038 -0.10164 0.06910 -0.01190 0.02891 -0.00320 0.13314 -0.97613 0.11790 0.46592 0.03458 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-0.012022 -0.002735 -0.008959 -0.484497 0.049855 -0.276524 -0.008968 -0.005671 -0.003794 -0.007161 -0.000952 -0.001025 -0.003044 -0.002869 -0.006526 -0.000902 -0.000524 -0.001103 -0.001498 0.000184 -0.001721 -0.003373 -0.000843 -0.000412 0.003355 -0.001123 -0.000742 -0.000027 -0.000435 -0.011264 -0.000677 0.012361 0.004966 0.001200 0.739794 -0.014195 0.287970 -0.009304 -0.005373 -0.001688 0.004923 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 -0.000411 -0.000680 -0.003574 -0.000627 -0.000220 0.000223 -0.000479 -0.001570 -0.002231 -0.001481 -0.005527 -0.000232 -0.001638 -0.001092 -0.003846 -0.000551 -0.000516 -0.000084 -0.000456 -0.023642 0.000138 -0.010498 -0.003476 0.003858 0.085179 -0.045107 0.027070 -0.000114 -0.003149 0.004276 0.000542 0.000126 0.000031 0.000930 0.000195 -0.000083 -0.000042 0.000059 0.000074 -0.000023 -0.002253 0.001473 -0.000515 -0.001551 0.002293 0.008454 0.000568 -0.000670 0.001717 0.000536 0.011232 0.000401 -0.001124 -0.007330 -0.011713 0.579518 0.027215 0.372323 -0.010093 -0.003756 -0.005215 -0.011435 -0.000611 -0.000377 0.000409 -0.001485 -0.001805 -0.000457 -0.000189 -0.000100 0.000557 0.002007 -0.001182 -0.002111 0.000767 -0.000001 -0.002759 0.000041 0.000087 -0.000013 -0.000147 -0.009353 0.000072 -0.002078 0.008934 -0.002705 0.207511 -0.001431 0.069113 -0.000236 0.000891 -0.002096 0.000919 0.9823 0.0819 -0.1686 0.15 0.1956 0.9691 -0.1123 0.9773 -0.1799 -0.0014 -0.0011 0.0024 -0.186 -0.142 0.328 -0.066 -0.051 0.117 -0.062 -0.047 0.109 1 C 13 0.1812 0.1812 0.9666 0.9458 0.2373 -0.2218 -0.2696 0.9544 -0.1284 -0.0011 -8.0E-4 0.0018 -0.146 -0.101 0.248 -0.052 -0.036 0.088 -0.049 -0.034 0.083 2 C 13 -0.5622 -0.3055 0.7685 0.6667 0.3824 0.6397 -0.4893 0.872 -0.0113 -0.0039 -0.0018 0.0057 -0.522 -0.246 0.767 -0.186 -0.088 0.274 -0.174 -0.082 0.256 3 C 13 0.947 0.0123 -0.3209 0.3142 0.1711 0.9338 -0.0664 0.9852 -0.1582 -0.0034 -0.0031 0.0065 -0.131 -0.119 0.249 -0.047 -0.042 0.089 -0.044 -0.04 0.083 4 N 14 0.1733 0.0934 0.9804 0.9848 -0.0052 -0.1736 -0.0111 0.9956 -0.0929 -0.0067 -0.0061 0.0128 -3.581 -3.259 6.84 -1.278 -1.163 2.441 -1.195 -1.087 2.282 5 H 1 0.2472 0.1362 0.9594 0.9658 -0.1151 -0.2325 0.0788 0.984 -0.16 -0.001 -0.001 0.0019 -0.522 -0.509 1.03 -0.186 -0.181 0.368 -0.174 -0.17 0.344 6 H 1 0.1583 0.1802 0.9708 0.9349 0.2889 -0.2061 -0.3176 0.9402 -0.1227 -5.0E-4 -5.0E-4 0.0011 -0.293 -0.28 0.573 -0.105 -0.1 0.205 -0.098 -0.093 0.191 7 H 1 0.0746 0.1151 0.9905 0.7512 0.6468 -0.1317 -0.6559 0.7539 -0.0382 -0.0011 -0.001 0.0021 -0.592 -0.551 1.143 -0.211 -0.196 0.408 -0.197 -0.184 0.381 8 H 1 0.8224 0.4437 -0.3562 0.3623 0.0744 0.9291 -0.4387 0.8931 0.0996 -0.0021 -0.0015 0.0036 -0.083 -0.056 0.139 -0.029 -0.02 0.05 -0.028 -0.019 0.046 9 N 14 0.0708 0.9503 -0.3031 0.451 0.2406 0.8595 0.8897 -0.1975 -0.4115 -0.0056 -4.0E-4 0.006 -0.749 -0.059 0.808 -0.267 -0.021 0.288 -0.25 -0.02 0.269 10 C 13 0.3392 0.9351 0.1029 -0.1836 -0.0415 0.9821 0.9226 -0.3521 0.1576 -0.0076 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AuxInfo=1/0/N:28,16,12,14,10,11,22,1,2,25,3,20,4,9,27/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HCHHC3HOCHHH/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;s22;s22;s22;s25;s25;s27;s28;s28;s28;/rC:-3.0491,-.1332,.2219;-2.5837,.3864,-.9459;-.8245,.0828,.422;-1.9502,-.3033,1.0369;-1.8941,-.6845,1.9918;-4.0585,-.3849,.5312;-3.1039,.6772,-1.8528;-.5404,.8691,-1.4537;-1.2194,.51,-.7886;1.4978,1.1972,.1548;1.2965,-1.4183,.4144;2.3678,.9852,-.844;1.3179,2.2476,.4327;2.1865,-1.5377,-.5792;.9591,-2.3502,.8917;2.7757,-.3779,-1.3375;2.8702,1.8286,-1.3385;2.5542,-2.5265,-.8863;2.5292,-.4737,-2.4142;.7234,.0055,.9306;3.8804,-.4505,-1.3147;.795,.1864,2.5817;.2563,1.1166,2.8728;1.8533,.3689,2.8278;.3547,-.9448,3.4288;.8685,-1.2418,4.3531;-.989,-1.2646,3.4175;-1.3345,-2.4277,4.1242;-1.0691,-2.3345,5.1922;-2.4215,-2.562,4.0427;-.8248,-3.3138,3.7093; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C11H16BN2O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94150000000002 AuxInfo=1/0/N:28,16,12,14,10,11,22,1,2,25,3,20,4,9,27/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HCHHC3HOCHHH/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;s22;s22;s22;s25;s25;s27;s28;s28;s28;/rC:-3.0491,-.1332,.2219;-2.5837,.3864,-.9459;-.8245,.0828,.422;-1.9502,-.3033,1.0369;-1.8941,-.6845,1.9918;-4.0585,-.3849,.5312;-3.1039,.6772,-1.8528;-.5404,.8691,-1.4537;-1.2194,.51,-.7886;1.4978,1.1972,.1548;1.2965,-1.4183,.4144;2.3678,.9852,-.844;1.3179,2.2476,.4327;2.1865,-1.5377,-.5792;.9591,-2.3502,.8917;2.7757,-.3779,-1.3375;2.8702,1.8286,-1.3385;2.5542,-2.5265,-.8863;2.5292,-.4737,-2.4142;.7234,.0055,.9306;3.8804,-.4505,-1.3147;.795,.1864,2.5817;.2563,1.1166,2.8728;1.8533,.3689,2.8278;.3547,-.9448,3.4288;.8685,-1.2418,4.3531;-.989,-1.2646,3.4175;-1.3345,-2.4277,4.1242;-1.0691,-2.3345,5.1922;-2.4215,-2.562,4.0427;-.8248,-3.3138,3.7092; chk=53_OlefOMe_opt.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 14 1 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "53_OlefOMe_opt.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 780 A 689 A 689 1037 780 55 54 971.3216818650 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 -0.0227968855 0.000000 1.360259 0.000000 2.243919 2.248974 0.000000 1.378692 2.192874 1.339509 0.000000 2.184146 3.201976 2.048716 1.029703 0.000000 1.085357 2.225299 3.269414 2.169643 2.628200 0.000000 2.227988 1.085187 3.274677 3.262355 4.254272 2.778979 0.000000 3.178877 2.160017 2.053540 3.092727 4.014680 4.229549 2.601489 0.000000 2.186876 1.378875 1.343095 2.127919 3.100467 3.256263 2.170707 1.016003 0.000000 4.737991 4.304361 2.589727 3.862441 4.291968 5.789417 5.047469 2.617107 2.957287 0.000000 4.535714 4.490366 2.598494 3.488792 3.634193 5.455052 5.375419 3.477915 3.390434 2.636028 0.000000 5.632871 4.988594 3.550782 4.882929 5.384607 6.713088 5.572476 2.973710 3.618955 1.341435 2.916772 0.000000 4.978212 4.537245 3.045708 4.189555 4.620051 5.987074 5.219396 2.985297 3.308881 1.101285 3.665928 2.079907 0.000000 5.479546 5.156684 3.562943 4.609481 4.897939 6.446828 5.875081 3.740760 3.979536 2.914204 1.339187 2.543156 4.013269 0.000000 4.629177 4.839154 3.053116 3.560138 3.482249 5.400776 5.762443 4.255956 3.968605 3.662994 1.100109 4.015200 4.634531 2.080917 0.000000 6.034840 5.427751 4.033571 5.289341 5.743339 7.085057 5.995739 3.544731 4.129195 2.518141 2.517783 1.505970 3.485989 1.505714 3.487007 0.000000 6.428140 5.654980 4.449511 5.781318 6.332899 7.510138 6.105791 3.544900 4.331965 2.124133 4.011335 1.099203 2.392165 3.517879 5.107662 2.208521 0.000000 6.192983 5.906524 4.464996 5.378742 5.609370 7.093920 6.573643 4.629124 4.844570 4.008256 2.121747 3.516873 5.104917 1.098812 2.395178 2.206579 4.389870 0.000000 6.179140 5.388622 4.427297 5.657183 6.246874 7.216704 5.776858 3.485417 4.202604 3.233440 3.226814 2.149324 4.120325 2.148659 4.112834 1.108644 2.563899 2.559125 0.000000 3.840960 3.821430 1.631201 2.693433 2.907522 4.814379 4.779872 2.833377 2.642869 1.619240 1.619290 2.610229 2.372396 2.607985 2.367779 3.082776 3.616830 3.614470 3.831235 0.000000 7.104849 6.528432 5.043481 6.288645 6.658329 8.150901 7.095192 4.615612 5.216005 3.248216 3.256172 2.137857 4.110864 2.142955 4.124469 1.107295 2.492967 2.500441 1.742097 3.900794 0.000000 4.521857 4.888674 2.701455 3.187759 2.887469 5.299670 5.925103 4.305064 3.939706 2.721364 2.742938 3.853248 3.023279 3.860024 3.052404 4.427416 4.729856 4.741508 5.329350 1.662466 5.010754 0.000000 4.417538 4.814682 2.871158 3.202370 2.940108 5.133688 5.815107 4.406201 3.993964 2.989261 3.681244 4.276767 2.891420 4.763094 4.054307 5.129129 5.007477 5.716982 5.970542 2.285773 5.755465 1.113657 0.000000 5.574580 5.824772 3.611187 4.257403 3.981413 6.386822 6.824747 4.930643 4.747613 2.820929 3.054274 3.758580 3.090737 3.918360 3.455652 4.331118 4.530234 4.761247 5.352119 2.237847 4.684147 1.101805 1.763945 0.000000 4.746403 5.435445 3.389311 3.383018 2.681372 5.308969 6.518270 5.284870 4.730804 4.076057 3.193441 5.102394 4.482805 4.446451 2.962656 5.375909 6.061899 5.095107 6.252264 2.698099 5.930949 1.480180 2.137306 2.081539 0.000000 5.800300 6.530569 4.480482 4.452285 3.676758 6.294151 7.614194 6.337152 5.819383 4.895979 3.965837 5.849536 5.267537 5.113881 3.635651 6.063534 6.769637 5.651855 7.010250 3.645529 6.466970 2.276589 2.850963 2.427027 1.098452 0.000000 3.966812 4.930308 3.288714 2.741329 1.785556 4.304140 6.001582 5.336861 4.570931 4.784400 3.777055 5.872854 5.154262 5.111933 3.369458 6.129388 6.861568 5.715747 6.856514 3.275666 6.838717 2.446748 2.741851 3.330917 1.381308 2.080042 0.000000 4.840749 5.931780 4.502135 3.797821 2.810545 4.950016 6.963894 6.527795 5.725293 6.076056 4.658760 7.073743 6.520779 5.942316 3.964271 7.136196 8.101633 6.343259 7.841971 4.511554 7.790136 3.707722 4.081501 4.434353 2.352843 2.512394 1.404123 0.000000 5.785335 6.882860 5.353328 4.708321 3.693996 5.870421 7.927330 7.396620 6.624471 6.666161 5.409549 7.698589 7.024661 6.674007 4.754773 7.826075 8.689028 7.079082 8.617832 5.181633 8.389691 4.079720 4.364197 4.630219 2.658562 2.377509 2.073804 1.104407 0.000000 4.570786 5.797097 4.759757 3.789301 2.830108 4.444114 6.761317 6.746960 5.850139 6.679013 5.319498 7.707161 7.081490 6.606441 4.626267 7.792822 8.731390 7.003907 8.400139 5.115424 8.536678 4.475906 4.698015 5.323534 3.270995 3.558604 2.031266 1.098313 1.789405 0.000000 5.217818 6.201305 4.726872 4.179821 3.317618 5.397674 7.215191 6.650826 5.916749 6.195048 4.353120 7.028977 6.801189 5.532943 3.471245 6.859519 8.097983 5.758222 7.537395 4.597341 7.455086 4.018257 4.636489 4.638062 2.661238 2.752338 2.076370 1.103216 1.793815 1.796056 0.000000 C11H16BN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94150000000002 AuxInfo=1/0/N:28,16,12,14,10,11,22,1,2,25,3,20,4,9,27/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HCHHC3HOCHHH/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;s22;s22;s22;s25;s25;s27;s28;s28;s28;/rC:-1.3053,-2.8122,.2473;-.0145,-3.2388,.2022;-.0214,-1.0235,-.1852;-1.2752,-1.4556,.0031;-2.0494,-.7776,-.0306;-2.2252,-3.3599,.4256;.4131,-4.2277,.3321;1.7528,-2.0575,-.181;.745,-2.1203,-.0685;1.9129,.3207,-1.2616;.8839,1.0796,1.0436;3.1292,.5202,-.7322;1.8831,.0202,-2.3206;2.1339,1.2702,1.4847;.0692,1.3518,1.731;3.3735,.9744,.6827;4.0342,.3942,-1.3432;2.3179,1.6837,2.486;3.99,.222,1.2145;.5373,.4903,-.4243;4.0186,1.8742,.6629;-.5879,1.394,-1.2495;-.8816,.8551,-2.1788;-.0667,2.3037,-1.5882;-1.7933,1.8464,-.5193;-2.2394,2.8417,-.6499;-2.7014,.8818,-.1281;-3.7533,1.3414,.6804;-4.3524,2.1047,.153;-4.4006,.4848,.9116;-3.3741,1.777,1.6204; 0.7512172 0.5038423 0.3580160 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= 775 775 775 775 775 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -638.011160419853 -638.170539809501 -0.159379389648 -638.335577047833 -0.165037238332 -638.335826998981 -0.000249951148 -638.335873412544 -0.000046413563 -638.335882018013 -0.000008605469 -638.335882651099 -0.000000633086 -638.335882766422 -0.000000115323 -638.335882786621 -0.000000020199 -638.335882789196 -0.000000002575 -638.335882789723 -0.000000000527 -638.335882789860 -0.000000000137 -638.335882789884 -0.000000000023 -638.335882789905 -0.000000000021 -638.335882790 14 0.7545 6.348099225309e+02 -3.428061567901e+03 1.183616877601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571630370 LenY= 1571021190 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7545 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 N H H H H N C C C H C H C H H H B H C H H C H O C H H H 13 13 13 14 1 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 13 1 1 13 1 17 13 1 1 1 -0.00004 0.00006 -0.00173 -0.00070 0.00005 -0.00001 0.00002 -0.00000 0.00102 -0.00181 -0.00021 0.00047 0.00002 -0.00030 0.00027 0.00066 -0.00003 0.00006 0.00014 0.02202 0.00003 -0.01071 0.02497 0.00021 0.12441 -0.00699 0.01747 0.00422 0.00134 -0.00044 0.00098 -0.04837 0.06352 -1.94389 -0.22697 0.23891 -0.03903 0.09946 -0.01697 0.32839 -2.03569 -0.23411 0.52559 0.07875 -0.33651 1.22317 0.74604 -0.13670 0.28045 0.63205 31.58804 0.11659 -12.04210 111.61205 0.92285 139.86131 -31.24922 -10.58803 4.74672 6.00459 -1.94536 4.38502 -0.01726 0.02267 -0.69363 -0.08099 0.08525 -0.01393 0.03549 -0.00606 0.11718 -0.72638 -0.08354 0.18754 0.02810 -0.12007 0.43646 0.26620 -0.04878 0.10007 0.22553 11.27140 0.04160 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-638.3358828 S2=0.754473 S2-1=0. S2A=0.750015 RMSD=5.198e-09 Dipole=-2.2267171,-0.1609472,-0.2334312 Quadrupole=1.0861326,-4.5636304,3.4774978,0.4040931,0.9313876,-6.4496389 PG=C01[X(C11H16B1N2O1)] 0 -3.0490505429 -0.1331731304 0.2218809303 0 -2.5836734847 0.3864454051 -0.9459058481 0 -0.8245291425 0.0827949488 0.4219723811 0 -1.9501568231 -0.3033431647 1.0369070339 0 -1.8941402448 -0.6844613937 1.9918408047 0 -4.0584683645 -0.3849319362 0.5312244976 0 -3.1039366926 0.6771999298 -1.8527788873 0 -0.5404138076 0.8690741991 -1.4536794809 0 -1.2193776985 0.5099536734 -0.78862062 0 1.4978272746 1.1972255244 0.1547788437 0 1.2965461602 -1.4182555502 0.4143663858 0 2.3678138518 0.9851605327 -0.8440202161 0 1.3178979423 2.2475645685 0.4327038571 0 2.1865157099 -1.5376615208 -0.5791717431 0 0.9591148937 -2.3502032141 0.8917055395 0 2.7756952483 -0.3779392283 -1.3375163044 0 2.8702225174 1.8285577918 -1.3385033496 0 2.5542393679 -2.5265131369 -0.8863186029 0 2.5292183202 -0.4736679558 -2.4141667639 0 0.723401077 0.005492437 0.9306490002 0 3.8803787964 -0.4504564736 -1.3147455182 0 0.7949523398 0.1863584848 2.5816976286 0 0.2562875338 1.1165840916 2.8728222451 0 1.8532922678 0.3688860122 2.8278182341 0 0.3546704992 -0.9447976364 3.4287934835 0 0.868546542 -1.2417921347 4.3530892668 0 -0.9890488591 -1.2646441805 3.4174655924 0 -1.3344631173 -2.4277418502 4.1241869395 0 -1.0690811249 -2.3345338596 5.1921754731 0 -2.4214889049 -2.5620244412 4.0427363793 0 -0.824810895 -3.3138388519 3.7092504984