Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 22-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 36 37 211 (5D, 7F) def2SVP 72 72 C1[X(C6H17BNO)] C1[X(C6H17BNO)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 112.8813 0 2 AuxInfo=1/0/N:3,6,9,1,2;12,20,13,19/E:(1,2,3);/CRV:5.4;1.3,3.3/rA:26nBN4CHHCHHCHHC3C3HHHHHOCHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s2;s9;s9;;s12;s13;s12;s12;s1;s1;s13;s19;s20;s20;s20;s9;s6;s3;/rC:.2355,-1.4753,-1.4273;1.0858,-.4892,-.4448;2.4669,-1.0671,-.4027;2.4056,-2.1332,-.3352;2.9943,-.7959,-1.2934;1.0293,.8618,-1.0918;.0855,1.3195,-.8803;1.1448,.7555,-2.1503;.3886,-.5351,.8854;-.6705,-.5262,.7335;.6671,-1.429,1.4034;-2.5357,1.9455,.0632;-2.8228,.7063,-.344;-2.9177,.4565,-1.4084;-2.4477,2.1843,1.1253;-2.4101,2.7397,-.6724;-.7459,-.9024,-1.8636;.1495,-2.5871,-.9352;-2.9954,-.316,.5129;-3.3273,-1.5653,-.0574;-2.5169,-1.9272,-.7115;-3.4633,-2.268,.7735;-4.2699,-1.5037,-.6272;.6728,.3171,1.4666;1.8172,1.4749,-.7069;2.9876,-.685,.4504; /usr/local/CompChem/Gaussian/g16/g16 Output=93_OMe_a.log chk=93_OMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 11 14 12 1 1 12 1 1 12 1 1 12 12 1 1 1 1 1 16 12 1 1 1 1 1 1 11.0093053 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 1 1 0 1 1 0 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 3 6 6 6 9 9 9 10 12 12 12 13 13 17 19 20 20 20 2 17 18 3 6 9 4 5 26 7 8 25 10 11 24 19 13 15 16 14 19 21 20 21 22 23 1.6311 1.2172 1.2189 1.4977 1.4991 1.5025 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 2.3447 1.3357 1.0921 1.0898 1.0975 1.345 2.3482 1.4128 1.1025 1.0967 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 17 1 1 1 3 3 6 2 2 2 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 13 13 15 12 12 14 1 10 10 13 19 19 19 21 21 22 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 17 19 19 19 20 20 20 20 20 20 21 17 18 18 3 6 9 6 9 9 4 5 26 5 26 26 7 8 25 8 25 25 10 11 24 11 24 24 15 16 16 14 19 19 21 13 20 20 21 22 23 22 23 23 20 110.588 110.1842 121.1375 105.329 105.3785 105.8382 113.2395 113.0328 113.09 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 121.1128 119.6777 119.1929 121.704 122.5817 115.7081 103.111 90.0502 101.0487 116.4279 110.9233 106.8574 111.0927 109.289 109.8675 108.7267 134.5995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 9 9 10 10 19 19 1 1 -1 -2 184.2919 estimate D2E/DX2|estimate D2E/DX2 183.4203 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 17 17 17 18 18 18 2 18 1 1 1 6 6 6 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 6 6 6 2 2 11 11 24 24 15 15 16 16 12 12 14 14 1 10 10 10 13 13 13 19 22 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 12 12 12 12 13 13 13 13 17 19 19 19 19 19 19 20 20 20 2 2 2 2 2 2 17 17 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 13 13 13 13 19 19 19 19 21 20 20 20 20 20 20 21 21 21 3 6 9 3 6 9 21 21 4 5 26 4 5 26 4 5 26 7 8 25 7 8 25 7 8 25 10 11 24 10 11 24 10 11 24 13 20 13 20 13 20 14 19 14 19 10 20 10 20 20 21 22 23 21 22 23 17 17 17 -158.8742 -38.8929 81.1612 64.5234 -175.4953 -55.4411 -107.9975 23.1159 -41.3763 78.6237 -161.3763 -156.0196 -36.0196 83.9804 73.7138 -166.2862 -46.2862 79.1868 -40.8132 -160.8132 -166.1996 73.8004 -46.1996 -35.9617 -155.9617 84.0383 -40.7221 79.2779 -160.7221 -155.5068 -35.5068 84.4932 74.1511 -165.8489 -45.8489 -46.3474 70.6724 -168.7515 -51.7317 72.4001 -170.58 179.7331 -1.2201 1.2278 -179.7254 -79.1136 178.5036 99.9864 -2.3965 122.7487 -32.7778 86.2597 -155.2873 62.8487 -178.1137 -59.6607 -22.1923 -139.756 101.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 220 A 211 A 344 220 470.3905066468 26 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 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00199 0.00305 0.00382 0.00394 0.00470 0.00709 0.00998 0.01321 0.01679 0.02588 0.02853 0.02947 0.03045 0.03203 0.03847 0.04386 0.04805 0.05138 0.05481 0.05744 0.05775 0.05961 0.05983 0.06043 0.07381 0.07426 0.08476 0.08793 0.09685 0.10975 0.11349 0.11936 0.12853 0.13731 0.14027 0.15077 0.15947 0.15987 0.15996 0.15999 0.16006 0.16012 0.16046 0.16276 0.16783 0.17225 0.20649 0.22018 0.22911 0.23364 0.29465 0.32800 0.33312 0.33579 0.33985 0.34052 0.34571 0.34838 0.36550 0.36956 0.37155 0.37222 0.37232 0.37236 0.37249 0.37388 0.37710 0.38498 0.42428 0.56105 0.58198 -8.32329875e-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 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 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 3.05192 2.29599 2.30148 2.79343 2.79501 2.80256 2.07231 2.07210 2.08329 2.07319 2.07302 2.08188 2.07276 2.07251 2.08479 4.33279 2.52292 2.06386 2.05923 2.07340 2.54472 4.51502 2.66920 2.08431 2.07305 2.08477 1.94041 1.92723 2.14051 1.90064 1.90991 1.92412 1.91259 1.90813 1.90839 1.90083 1.89913 1.92538 1.89473 1.91762 1.92562 1.89941 1.89567 1.92235 1.90489 1.91666 1.92447 1.90949 1.89601 1.92675 1.90070 1.91772 1.91282 2.11527 2.08835 2.07938 2.12547 2.13858 2.01907 1.72179 1.68901 1.77337 2.03165 1.93634 1.86527 1.93903 1.90873 1.91691 1.89631 2.29082 2.95645 2.92440 -2.78334 -0.69307 1.40646 1.06342 -3.12950 -1.02997 -1.75294 0.58290 -1.01104 1.05148 -3.11697 -3.09965 -1.03713 1.07760 1.09222 -3.12845 -1.01372 1.10405 -0.96789 -3.07714 -3.09622 1.11503 -0.99422 -1.00507 -3.07701 1.09693 -1.01612 1.05675 -3.12859 -3.10498 -1.03210 1.06575 1.08432 -3.12599 -1.02814 -0.62027 1.44035 -2.59899 -0.53837 1.59360 -2.62895 3.13866 -0.01607 0.01812 -3.13661 -1.28240 3.14080 1.84680 -0.01319 2.24730 -0.69368 1.38581 -2.83137 1.11578 -3.08791 -1.02191 -0.36907 -2.42225 1.78141 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00007 -0.00001 -0.00000 -0.00003 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00210 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00003 0.00008 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00006 -0.00002 -0.00002 0.00003 0.00003 0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00065 -0.00016 -0.00013 0.00002 0.00008 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00038 0.00009 -0.00018 0.00028 0.00032 0.00032 0.00011 0.00016 0.00015 -0.00010 0.00006 0.00011 0.00011 0.00009 0.00006 0.00005 0.00003 0.00007 0.00007 0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00005 -0.00001 0.00001 0.00001 0.00005 0.00004 0.00006 0.00004 0.00004 0.00006 0.00006 0.00005 0.00007 0.00044 0.00039 0.00048 0.00043 0.00048 0.00044 0.00001 -0.00002 -0.00004 -0.00007 -0.00026 -0.00002 -0.00029 -0.00005 0.00026 -0.00004 -0.00004 -0.00006 -0.00029 -0.00030 -0.00031 0.00005 0.00003 0.00009 -0.00014 -0.00001 -0.00001 0.00004 -0.00003 0.00009 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00058 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00027 0.00001 -0.00000 -0.00000 0.00000 0.00006 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00006 -0.00001 0.00004 0.00001 -0.00002 -0.00000 -0.00002 -0.00003 -0.00003 -0.00000 0.00002 0.00003 0.00002 -0.00000 -0.00007 -0.00003 0.00004 0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00018 -0.00005 -0.00009 0.00004 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00020 0.00005 0.00008 0.00038 0.00039 0.00032 0.00022 0.00024 0.00016 0.00002 0.00021 0.00013 0.00012 0.00013 0.00011 0.00010 0.00011 0.00017 0.00017 0.00017 0.00003 0.00005 0.00005 0.00007 0.00009 0.00009 0.00007 0.00009 0.00009 -0.00001 -0.00000 -0.00001 -0.00008 -0.00007 -0.00008 -0.00005 -0.00004 -0.00005 -0.00026 -0.00024 -0.00022 -0.00020 -0.00033 -0.00031 -0.00009 0.00012 0.00005 0.00026 0.00021 0.00033 0.00041 0.00053 0.00030 0.00043 0.00046 0.00046 0.00034 0.00037 0.00037 -0.00062 -0.00065 -0.00063 -0.00021 -0.00003 -0.00001 0.00001 -0.00000 0.00015 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00081 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00237 -0.00003 0.00000 -0.00000 0.00001 0.00007 0.00007 0.00012 0.00007 0.00002 -0.00003 0.00000 -0.00001 -0.00006 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00006 -0.00009 -0.00005 0.00007 0.00005 0.00008 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00083 -0.00021 -0.00022 0.00006 0.00008 0.00000 0.00002 -0.00002 -0.00006 -0.00002 -0.00018 0.00014 -0.00010 0.00066 0.00072 0.00064 0.00033 0.00039 0.00031 -0.00007 0.00027 0.00024 0.00023 0.00022 0.00016 0.00015 0.00014 0.00024 0.00023 0.00022 -0.00000 0.00003 0.00003 0.00010 0.00014 0.00014 0.00006 0.00009 0.00009 0.00004 0.00004 0.00005 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00018 0.00015 0.00026 0.00023 0.00015 0.00012 -0.00008 0.00010 0.00002 0.00019 -0.00004 0.00031 0.00012 0.00048 0.00057 0.00039 0.00041 0.00040 0.00004 0.00007 0.00005 -0.00057 -0.00061 -0.00053 3.05171 2.29596 2.30147 2.79344 2.79501 2.80271 2.07231 2.07210 2.08328 2.07319 2.07302 2.08186 2.07274 2.07249 2.08477 4.33360 2.52293 2.06386 2.05923 2.07340 2.54471 4.51739 2.66916 2.08431 2.07305 2.08478 1.94049 1.92730 2.14063 1.90071 1.90993 1.92410 1.91259 1.90812 1.90833 1.90083 1.89916 1.92540 1.89471 1.91762 1.92559 1.89939 1.89565 1.92235 1.90489 1.91670 1.92447 1.90943 1.89592 1.92670 1.90077 1.91777 1.91290 2.11526 2.08834 2.07939 2.12546 2.13858 2.01907 1.72096 1.68881 1.77315 2.03170 1.93641 1.86527 1.93905 1.90871 1.91685 1.89629 2.29064 2.95659 2.92430 -2.78268 -0.69235 1.40710 1.06375 -3.12910 -1.02965 -1.75301 0.58317 -1.01080 1.05171 -3.11676 -3.09949 -1.03698 1.07774 1.09246 -3.12821 -1.01349 1.10405 -0.96786 -3.07710 -3.09612 1.11516 -0.99408 -1.00501 -3.07691 1.09703 -1.01609 1.05679 -3.12854 -3.10501 -1.03213 1.06573 1.08433 -3.12598 -1.02813 -0.62009 1.44050 -2.59873 -0.53814 1.59376 -2.62883 3.13858 -0.01597 0.01813 -3.13642 -1.28244 3.14111 1.84693 -0.01271 2.24786 -0.69329 1.38623 -2.83097 1.11583 -3.08784 -1.02185 -0.36964 -2.42287 1.78088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001077 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.161398e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 6 6 6 9 9 9 10 12 12 12 13 13 17 19 20 20 20 2 17 18 3 6 9 4 5 26 7 8 25 10 11 24 19 13 15 16 14 19 21 20 21 22 23 1.615 1.215 1.2179 1.4782 1.4791 1.483 1.0966 1.0965 1.1024 1.0971 1.097 1.1017 1.0969 1.0967 1.1032 2.2928 1.3351 1.0921 1.0897 1.0972 1.3466 2.3892 1.4125 1.103 1.097 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 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 2 2 17 1 1 1 3 3 6 2 2 2 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 13 13 15 12 12 14 1 10 10 13 19 19 19 21 21 22 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 17 19 19 19 20 20 20 20 20 20 21 17 18 18 3 6 9 6 9 9 4 5 26 5 26 26 7 8 25 8 25 25 10 11 24 11 24 24 15 16 16 14 19 19 21 13 20 20 21 22 23 22 23 23 20 111.1775 110.4223 122.6422 108.8985 109.4298 110.2442 109.5832 109.3278 109.3428 108.9094 108.8122 110.3162 108.5601 109.8713 110.3301 108.8284 108.6141 110.1424 109.1424 109.8164 110.2638 109.4059 108.6335 110.3949 108.9023 109.8771 109.5966 121.196 119.6536 119.1395 121.7803 122.5315 115.6843 98.6511 96.7732 101.6069 116.4048 110.9439 106.8721 111.0983 109.362 109.8307 108.6506 131.2545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 9 10 19 1 -1 169.3921 -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 17 17 17 18 18 18 2 18 1 1 1 6 6 6 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 6 6 6 2 2 11 11 24 24 15 15 16 16 12 12 14 14 1 10 10 10 13 13 13 19 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 12 12 12 12 13 13 13 13 17 19 19 19 19 19 19 20 20 2 2 2 2 2 2 17 17 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 13 13 13 13 19 19 19 19 21 20 20 20 20 20 20 21 21 3 6 9 3 6 9 21 21 4 5 26 4 5 26 4 5 26 7 8 25 7 8 25 7 8 25 10 11 24 10 11 24 10 11 24 13 20 13 20 13 20 14 19 14 19 10 20 10 20 20 21 22 23 21 22 23 17 17 -159.4736 -39.7098 80.5844 60.9293 -179.3069 -59.0128 -100.436 33.3977 -57.9282 60.2453 -178.5895 -177.5969 -59.4234 61.7419 62.5797 -179.2468 -58.0816 63.2572 -55.456 -176.3069 -177.4005 63.8863 -56.9646 -57.5862 -176.2994 62.8497 -58.2196 60.5474 -179.2548 -177.902 -59.1349 61.0628 62.1268 -179.1061 -58.9083 -35.539 82.5262 -148.9113 -30.8461 91.3068 -150.628 179.832 -0.9208 1.0381 -179.7147 -73.4759 179.9546 105.814 -0.7555 128.7606 -39.7449 79.4012 -162.2256 63.9297 -176.9242 -58.551 -21.146 -138.7849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0183378343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.8813 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2.103994 2.673938 3.652666 2.424079 1.096995 1.787819 0.000000 2.542679 1.483049 2.415725 2.664705 3.366806 2.416632 2.623199 3.365525 0.000000 2.739602 2.117426 3.370553 3.651479 4.200012 2.670443 2.402119 3.647741 1.096856 0.000000 2.747814 2.107514 2.633137 2.407417 3.638170 3.365400 3.631386 4.189816 1.096724 1.784741 0.000000 4.606537 4.438955 5.874043 6.475865 6.320764 3.854505 2.778116 4.483529 4.174198 3.231897 5.003971 0.000000 3.885297 4.096139 5.573109 5.989322 6.045712 3.922934 2.942510 4.531907 3.806967 2.792605 4.421554 1.335073 0.000000 3.712332 4.315712 5.761829 6.144187 6.077612 4.177965 3.256827 4.554891 4.327095 3.430366 4.859631 2.128194 1.097196 0.000000 5.140250 4.666286 6.023660 6.629667 6.594759 4.091528 3.117219 4.883381 4.135462 3.222204 4.985863 1.092147 2.117947 3.103056 0.000000 5.007293 4.907821 6.298427 7.003765 6.581878 4.066813 2.983185 4.471783 4.919817 4.084516 5.815184 1.089699 2.099865 2.452161 1.881289 0.000000 1.214985 2.345667 3.552710 3.872661 3.699450 2.698063 2.451291 2.834746 3.048578 2.798840 3.449649 3.751253 2.960999 2.595134 4.471707 4.058119 0.000000 1.217890 2.337552 2.837522 2.514628 3.165409 3.583690 3.855884 3.809730 2.849916 3.151583 2.556917 5.451490 4.552235 4.381467 5.924961 5.981885 2.134416 0.000000 3.902056 4.057833 5.458384 5.667213 6.119479 4.302807 3.520592 5.079916 3.361012 2.292814 3.716632 2.351464 1.346610 2.073143 2.632672 3.329785 3.268082 4.246924 0.000000 3.776624 4.376968 5.659688 5.633951 6.280832 4.963472 4.346489 5.615695 3.790000 2.924936 3.787195 3.600859 2.345246 2.465867 4.029678 4.444444 3.224973 3.770991 1.412477 0.000000 2.838657 3.713752 4.916211 4.838818 5.443518 4.454491 4.002331 4.980779 3.415650 2.773370 3.343875 3.949181 2.685269 2.540002 4.495078 4.672256 2.389246 2.750448 2.079759 1.102968 0.000000 4.344508 4.787320 5.932180 5.755532 6.677171 5.556194 5.048175 6.304590 3.934158 3.175619 3.691925 4.372990 3.242392 3.532770 4.581965 5.317996 4.043394 4.099726 2.024344 1.097012 1.795068 0.000000 4.530247 5.311726 6.619688 6.606775 7.151764 5.782162 5.070467 6.332860 4.851064 3.957671 4.872286 3.922381 2.649407 2.481434 4.481967 4.629925 3.794969 4.542973 2.081831 1.103212 1.805325 1.787336 0.000000 3.519350 2.134687 2.678347 3.058624 3.674422 2.661537 2.968162 3.680390 1.103225 1.800849 1.797644 4.517505 4.436396 5.106269 4.236073 5.247436 4.018914 3.873383 4.025064 4.667459 4.436552 4.725390 5.731101 0.000000 3.503227 2.126858 2.641898 3.659919 2.965352 1.101682 1.799105 1.803951 2.688460 3.077630 3.678115 4.281819 4.588789 5.021136 4.260146 4.505876 3.768775 4.438433 4.895875 5.708138 5.312417 6.190497 6.583816 2.458959 0.000000 3.499375 2.128872 1.102429 1.799942 1.804892 2.683409 3.668637 3.082065 2.651140 3.668406 2.973397 6.153386 6.044492 6.390723 6.123495 6.592204 4.424144 3.848717 5.906399 6.289229 5.677325 6.486268 7.300077 2.436477 2.432795 0.000000 C6H17BNO(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 0 112.8813 AuxInfo=1/0/N:3,6,9,1,2;12,20,13,19/E:(1,2,3);/CRV:5.4;1.3,3.3/rA:26nBN4CHHCHHCHHC3C3HHHHHOCHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s2;s9;s9;;s12;s13;s12;s12;s1;s1;s13;s19;s20;s20;s20;s9;s6;s3;/rC:1.1895,-.8301,-1.3324;1.7589,-.0184,-.0576;3.2026,-.3019,.0848;3.343,-1.3838,.1965;3.7186,.0247,-.8259;1.5568,1.4317,-.2673;.4801,1.6346,-.3247;2.0277,1.7172,-1.2161;1.0519,-.4394,1.1763;-.0243,-.2642,1.0575;1.2225,-1.5119,1.3293;-2.2546,1.8713,.1032;-2.2788,.6116,-.3385;-2.3208,.3754,-1.4092;-2.2155,2.0955,1.1713;-2.294,2.6937,-.6106;.1514,-.3435,-1.7347;1.3346,-2.0287,-1.1724;-2.2386,-.4478,.4918;-2.2721,-1.7229,-.1149;-1.3778,-1.886,-.7395;-2.2887,-2.4612,.6964;-3.1827,-1.8487,-.7249;1.4297,.1232,2.0468;2.0002,2.0009,.5652;3.6106,.2217,.9649; 2.2236910 0.7921506 0.6836540 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= 220 220 220 220 220 MxSgAt= 26 MxSgA2= 26. 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= 220 220 220 220 220 MxSgAt= 26 MxSgA2= 26. 1 0.7528 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 B N C H H C H H C H H C C H H H H H O C H H H H H H 11 14 13 1 1 13 1 1 13 1 1 13 13 1 1 1 1 1 17 13 1 1 1 1 1 1 0.22040 -0.01538 0.02862 0.00056 0.00065 0.01340 -0.00011 -0.00034 0.04427 0.00116 -0.00003 0.00043 0.00001 0.00011 -0.00003 -0.00003 -0.00529 -0.00513 0.00003 0.00661 -0.00025 -0.00007 0.00006 0.00438 -0.00019 0.00242 316.13537 -4.96830 32.17107 2.50479 2.89315 15.06926 -0.50039 -1.51011 49.76506 5.19462 -0.14812 0.47904 0.01199 0.49569 -0.14966 -0.14146 -23.66044 -22.92086 -0.01681 7.43391 -1.13534 -0.29856 0.28439 19.55888 -0.83442 10.82866 112.80496 -1.77281 11.47944 0.89377 1.03235 5.37709 -0.17855 -0.53884 17.75741 1.85357 -0.05285 0.17093 0.00428 0.17687 -0.05340 -0.05048 -8.44263 -8.17873 -0.00600 2.65260 -0.40512 -0.10653 0.10148 6.97910 -0.29774 3.86393 105.45141 -1.65725 10.73112 0.83551 0.96505 5.02656 -0.16691 -0.50372 16.59984 1.73274 -0.04941 0.15979 0.00400 0.16534 -0.04992 -0.04718 -7.89227 -7.64558 -0.00561 2.47969 -0.37871 -0.09959 0.09486 6.52414 -0.27833 3.61205 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 0.128540 -0.002360 0.002896 0.002312 0.007605 -0.010194 -0.002719 -0.010861 -0.011530 0.001940 -0.004915 0.003407 0.001056 0.003338 0.000348 0.000341 0.030880 -0.014906 0.001635 0.008587 0.010736 0.001679 0.002829 -0.003709 -0.002527 0.000270 -0.205696 -0.007892 -0.008508 -0.006050 -0.004984 0.008070 0.006037 0.016386 -0.014562 -0.006575 -0.003618 -0.001186 -0.000264 -0.001109 -0.000157 0.000591 -0.028110 0.026448 -0.001280 -0.005489 -0.005150 -0.001069 -0.001680 0.000426 0.004017 -0.002716 0.077156 0.010252 0.005612 0.003739 -0.002621 0.002124 -0.003318 -0.005525 0.026092 0.004635 0.008533 -0.002222 -0.000792 -0.002229 -0.000191 -0.000931 -0.002770 -0.011542 -0.000355 -0.003099 -0.005586 -0.000610 -0.001149 0.003283 -0.001491 0.002447 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 0.024346 -0.009704 0.003509 -0.003293 0.007429 -0.001834 -0.003446 0.002207 -0.000093 -0.000786 -0.000521 -0.001925 -0.002109 -0.002598 -0.001078 -0.001390 -0.020429 -0.001242 -0.000772 -0.001267 0.004212 0.001289 0.000497 0.000255 0.002405 0.001731 -0.311634 -0.014024 0.012146 0.010823 0.005275 -0.006005 -0.001400 -0.001395 -0.002220 -0.006262 0.000986 -0.000364 -0.000775 0.000315 -0.000812 -0.000306 0.004958 -0.020647 -0.002045 -0.006371 -0.002840 -0.001765 0.000112 -0.000377 0.000690 0.004169 -0.029449 0.000442 0.002759 -0.002822 0.002751 0.012228 0.003454 0.001235 0.006883 0.005497 -0.001762 0.000566 0.000539 -0.000250 0.000737 0.000097 -0.015379 -0.024106 0.000133 0.000924 -0.000205 -0.001000 0.000039 0.004181 0.003781 0.002359 0.4912 0.6406 0.5902 -0.4692 0.7655 -0.4403 0.7339 0.0606 -0.6766 -0.2142 -0.2037 0.4178 -36.668 -34.872 71.54 -13.084 -12.443 25.527 -12.231 -11.632 23.863 1 B 11 0.6911 0.6421 0.3317 -0.4396 0.7378 -0.5123 -0.5737 0.2083 0.7921 -0.0181 -0.0024 0.0205 -0.698 -0.093 0.792 -0.249 -0.033 0.282 -0.233 -0.031 0.264 2 N 14 -0.4145 0.8943 0.1687 -0.6255 -0.4146 0.661 0.661 0.1685 0.7312 -0.0096 -0.0076 0.0172 -1.29 -1.022 2.312 -0.46 -0.365 0.825 -0.43 -0.341 0.771 3 C 13 0.7226 0.3884 -0.5718 -0.1605 0.8989 0.4077 0.6724 -0.2029 0.7119 -0.008 -0.0067 0.0148 -4.281 -3.597 7.878 -1.527 -1.284 2.811 -1.428 -1.2 2.628 4 H 1 -0.4002 0.9138 -0.0693 -0.3477 -0.0815 0.9341 0.8479 0.3979 0.3503 -0.0084 -0.0048 0.0133 -4.506 -2.574 7.08 -1.608 -0.919 2.526 -1.503 -0.859 2.362 5 H 1 0.8416 -0.2123 0.4967 0.5097 0.6166 -0.6 -0.1789 0.7581 0.6271 -0.0133 -0.0053 0.0186 -1.781 -0.717 2.498 -0.636 -0.256 0.891 -0.594 -0.239 0.833 6 C 13 0.3562 -0.183 0.9163 0.8792 0.3977 -0.2623 -0.3164 0.8991 0.3025 -0.0046 -0.0039 0.0084 -2.428 -2.06 4.488 -0.867 -0.735 1.601 -0.81 -0.687 1.497 7 H 1 0.9651 -0.0876 0.2468 -0.2502 -0.0298 0.9677 0.0774 0.9957 0.0507 -0.0114 -0.0052 0.0166 -6.092 -2.776 8.868 -2.174 -0.99 3.164 -2.032 -0.926 2.958 8 H 1 -0.066 0.984 -0.1655 0.9962 0.0744 0.0451 -0.0566 0.1619 0.9852 -0.0157 -0.0116 0.0274 -2.109 -1.562 3.67 -0.752 -0.557 1.31 -0.703 -0.521 1.224 9 C 13 -0.1839 0.8812 -0.4356 0.8064 0.3886 0.4458 -0.5621 0.2693 0.782 -0.0091 -0.0019 0.011 -4.87 -1.014 5.884 -1.738 -0.362 2.1 -1.625 -0.338 1.963 10 H 1 0.9543 0.2971 -0.0306 -0.2889 0.9441 0.1586 0.076 -0.1425 0.9869 -0.0051 -0.0038 0.0089 -2.726 -2.003 4.729 -0.973 -0.715 1.688 -0.909 -0.668 1.578 11 H 1 -0.1195 -0.5275 0.8411 0.3353 0.776 0.5343 0.9345 -0.3459 -0.0841 -0.0025 -0.0016 0.0042 -0.339 -0.218 0.557 -0.121 -0.078 0.199 -0.113 -0.073 0.186 12 C 13 0.5971 0.8016 0.0299 0.1839 -0.1731 0.9676 0.7808 -0.5722 -0.2508 -0.0018 -0.001 0.0029 -0.244 -0.139 0.383 -0.087 -0.05 0.136 -0.081 -0.046 0.128 13 C 13 0.3025 0.7384 0.6027 -0.2945 -0.529 0.7959 0.9065 -0.4182 0.0575 -0.0024 -0.0022 0.0046 -1.268 -1.163 2.431 -0.453 -0.415 0.868 -0.423 -0.388 0.811 14 H 1 0.5098 0.8279 -0.2338 0.528 -0.0866 0.8448 0.6791 -0.5542 -0.4813 -0.001 -8.0E-4 0.0018 -0.549 -0.413 0.962 -0.196 -0.147 0.343 -0.183 -0.138 0.321 15 H 1 0.5441 0.4039 0.7354 -0.4975 -0.5504 0.6704 -0.6756 0.7307 0.0985 -0.0011 -8.0E-4 0.0019 -0.589 -0.418 1.008 -0.21 -0.149 0.36 -0.197 -0.139 0.336 16 H 1 0.2389 0.9065 0.3482 -0.3208 -0.2648 0.9094 0.9165 -0.329 0.2275 -0.0394 -0.0 0.0394 -21.023 -0.022 21.045 -7.502 -0.008 7.509 -7.013 -0.007 7.02 17 H 1 0.6339 0.278 0.7218 0.7566 -0.4165 -0.504 0.1605 0.8656 -0.4744 -0.039 -5.0E-4 0.0394 -20.788 -0.25 21.037 -7.418 -0.089 7.507 -6.934 -0.083 7.017 18 H 1 0.5106 0.5552 0.6566 -0.1762 0.8149 -0.5521 0.8416 -0.1662 -0.5139 -0.0018 -0.0012 0.003 0.133 0.087 -0.22 0.047 0.031 -0.078 0.044 0.029 -0.073 19 O 17 0.2898 -0.5552 0.7796 0.2934 0.8269 0.4798 0.911 -0.0897 -0.4025 -0.0061 -0.0054 0.0115 -0.822 -0.725 1.547 -0.293 -0.259 0.552 -0.274 -0.242 0.516 20 C 13 -0.279 0.7199 -0.6355 -0.0369 0.6532 0.7562 0.9596 0.2344 -0.1557 -0.0066 -0.0056 0.0122 -3.522 -3.001 6.523 -1.257 -1.071 2.328 -1.175 -1.001 2.176 21 H 1 0.0738 0.7288 0.6808 -0.577 0.588 -0.5669 0.8134 0.3509 -0.4639 -0.0019 -0.0014 0.0032 -0.999 -0.731 1.73 -0.356 -0.261 0.617 -0.333 -0.244 0.577 22 H 1 -0.107 0.9932 -0.0463 -0.0335 0.0429 0.9985 0.9937 0.1084 0.0287 -0.0017 -0.0012 0.0029 -0.926 -0.614 1.54 -0.33 -0.219 0.549 -0.309 -0.205 0.514 23 H 1 0.9492 -0.247 0.1948 0.3142 0.7755 -0.5476 -0.0159 0.581 0.8138 -0.0039 -0.0024 0.0063 -2.055 -1.293 3.348 -0.733 -0.461 1.195 -0.686 -0.431 1.117 24 H 1 0.5973 -0.4918 0.6336 0.7586 0.0899 -0.6453 0.2604 0.8661 0.4267 -0.0038 -0.0028 0.0066 -2.014 -1.509 3.523 -0.719 -0.539 1.257 -0.672 -0.503 1.175 25 H 1 5.29293676e-01 7.24001351e-01 9.33595729e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 5 7 6 1 1 6 1 1 6 1 1 6 6 1 1 1 1 1 8 6 1 1 1 1 1 1 -0.000202451 -0.000694826 -0.000664893 -0.014628133 -0.017020622 -0.017738859 -0.024284471 0.019482422 0.006094335 -0.003374473 -0.018165499 0.000883017 0.007151950 0.003922001 -0.017009275 0.008614455 -0.021152437 0.021533370 -0.018364311 0.005583005 0.003950040 0.002331843 -0.005249385 -0.018332471 0.020033197 0.008299839 -0.023033507 -0.017747874 0.001044559 -0.003637153 0.005134340 -0.017094479 0.006753108 0.000019125 -0.000304056 -0.000011132 -0.000111789 0.000583340 -0.000445459 -0.000059242 -0.000039622 -0.000014586 0.000129118 0.000040927 -0.000038972 -0.000070402 0.000035321 -0.000031680 -0.000158114 0.000168872 -0.000091550 0.000060509 -0.000274028 0.000113492 0.000430872 -0.000355826 0.000178526 0.000042413 -0.000018834 -0.000036875 -0.000025614 -0.000011160 -0.000020733 -0.000032046 -0.000012420 0.000009701 0.000008450 0.000007757 0.000019742 0.006946418 0.017463129 0.014121645 0.015604723 0.014053468 0.009605412 0.012551510 0.009708552 0.017844757 0.024284471 0.009879883 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7528 0.7528 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 open 1 1 1 -393.180180444416 -393.180182393364 -0.000001948948 -393.180182516579 -0.000000123215 -393.180182520586 -0.000000004008 -393.180182521744 -0.000000001157 -393.180182521897 -0.000000000154 -393.180182521930 -0.000000000032 -393.180182521932 -0.000000000002 -393.180182521935 -0.000000000003 -393.180182522 9 0.7529 3.886511007369e+02 -1.855270816004e+03 6.009727374545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572761354 LenY= 1572712513 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. 0.7529 (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 B N C H H C H H C H H C C H H H H H O C H H H H H H 11 14 13 1 1 13 1 1 13 1 1 13 13 1 1 1 1 1 17 13 1 1 1 1 1 1 0.20467 -0.02201 0.03157 0.00014 0.00025 0.01168 -0.00017 -0.00016 0.04631 0.00058 0.00053 0.00052 -0.00016 0.00011 -0.00004 -0.00004 -0.00636 -0.00628 0.00027 0.00898 -0.00035 -0.00009 0.00007 0.00500 0.00011 0.00187 293.57630 -7.11126 35.48601 0.61245 1.10790 13.13366 -0.77506 -0.70165 52.06597 2.59652 2.38375 0.58532 -0.17593 0.49153 -0.19215 -0.18864 -28.41133 -28.06626 -0.16249 10.09546 -1.58023 -0.40023 0.29494 22.34506 0.50714 8.36928 104.75532 -2.53747 12.66229 0.21854 0.39533 4.68642 -0.27656 -0.25037 18.57843 0.92650 0.85058 0.20886 -0.06278 0.17539 -0.06856 -0.06731 -10.13787 -10.01474 -0.05798 3.60231 -0.56387 -0.14281 0.10524 7.97327 0.18096 2.98637 97.92651 -2.37206 11.83686 0.20429 0.36956 4.38092 -0.25853 -0.23405 17.36734 0.86611 0.79513 0.19524 -0.05869 0.16396 -0.06410 -0.06292 -9.47700 -9.36190 -0.05420 3.36748 -0.52711 -0.13350 0.09838 7.45351 0.16917 2.79169 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 0.093531 -0.001534 0.000017 0.001532 0.009316 -0.006335 -0.002819 -0.008527 -0.011662 0.000770 -0.006077 0.004214 0.001010 0.003704 0.000363 0.000538 0.033567 -0.016015 0.001554 0.009418 0.010901 0.001179 0.002973 -0.002762 -0.002726 0.000221 -0.163685 -0.005258 -0.010653 -0.004056 -0.008478 0.003150 0.005117 0.012026 -0.013780 -0.005964 -0.001602 -0.001713 -0.000248 -0.001418 -0.000280 0.000376 -0.024105 0.035154 -0.001482 -0.007018 -0.005220 -0.000982 -0.001772 -0.002056 0.002106 -0.002581 0.070154 0.006792 0.010636 0.002524 -0.000839 0.003185 -0.002298 -0.003499 0.025442 0.005194 0.007679 -0.002501 -0.000762 -0.002286 -0.000083 -0.000914 -0.009462 -0.019140 -0.000072 -0.002400 -0.005682 -0.000197 -0.001202 0.004818 0.000620 0.002360 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 0.113633 -0.004101 0.000241 -0.003208 0.006537 -0.000779 -0.003837 0.003812 -0.000465 -0.001185 0.000206 -0.001668 -0.002045 -0.002150 -0.001041 -0.001437 -0.016891 -0.002882 -0.000710 -0.000746 0.005681 0.001412 0.000926 0.001121 0.001433 0.001871 -0.294774 -0.010218 0.013517 0.007765 0.006517 -0.006506 -0.002500 -0.000366 -0.007094 -0.005756 0.000761 -0.001120 -0.000874 0.000056 -0.000894 -0.000388 0.001556 -0.019830 -0.002253 -0.009185 -0.004953 -0.001996 -0.000087 0.000803 0.000694 0.004175 -0.116327 -0.002751 -0.002968 -0.003751 0.002503 0.010221 0.005003 0.005096 -0.001098 0.003530 -0.004649 0.000618 0.000522 -0.000168 0.000797 0.000080 -0.019760 -0.015007 0.000044 0.000789 -0.000939 -0.001442 0.000026 0.002707 0.004268 0.002119 0.4768 0.5262 0.7041 -0.5405 0.8072 -0.2373 0.6932 0.2674 -0.6693 -0.2164 -0.2056 0.422 -37.048 -35.198 72.246 -13.22 -12.56 25.779 -12.358 -11.741 24.099 1 B 11 0.67 0.5901 0.4504 -0.4895 0.8073 -0.3295 -0.558 3.0E-4 0.8298 -0.012 -0.0016 0.0137 -0.463 -0.064 0.527 -0.165 -0.023 0.188 -0.155 -0.021 0.176 2 N 14 -0.4181 0.8347 0.3584 0.7171 0.5455 -0.4338 0.5576 -0.0756 0.8267 -0.012 -0.008 0.02 -1.617 -1.07 2.687 -0.577 -0.382 0.959 -0.539 -0.357 0.896 3 C 13 -0.4581 0.5758 0.6773 0.6076 0.7589 -0.2342 0.6488 -0.3042 0.6975 -0.0059 -0.0055 0.0114 -3.157 -2.917 6.074 -1.126 -1.041 2.167 -1.053 -0.973 2.026 4 H 1 -0.2975 0.9536 -0.0457 -0.4057 -0.0829 0.9103 0.8642 0.2894 0.4115 -0.0106 -0.004 0.0146 -5.675 -2.119 7.794 -2.025 -0.756 2.781 -1.893 -0.707 2.6 5 H 1 0.7145 -0.3783 0.5886 0.6549 0.6575 -0.3725 -0.2461 0.6516 0.7175 -0.0113 -0.0034 0.0147 -1.514 -0.459 1.972 -0.54 -0.164 0.704 -0.505 -0.153 0.658 6 C 13 0.5584 -0.185 0.8087 0.7516 0.5252 -0.3989 -0.351 0.8306 0.4324 -0.0052 -0.0042 0.0093 -2.758 -2.227 4.985 -0.984 -0.795 1.779 -0.92 -0.743 1.663 7 H 1 0.9425 -0.2251 0.2472 -0.2959 -0.2176 0.9301 0.1555 0.9497 0.2717 -0.0095 -0.0046 0.0141 -5.087 -2.441 7.527 -1.815 -0.871 2.686 -1.697 -0.814 2.511 8 H 1 0.4699 0.876 0.1085 0.8639 -0.4816 0.1472 -0.1811 -0.0245 0.9832 -0.0142 -0.0126 0.0268 -1.901 -1.692 3.593 -0.678 -0.604 1.282 -0.634 -0.564 1.199 9 C 13 -0.0888 0.945 -0.3147 0.8382 0.2416 0.489 -0.5381 0.2204 0.8135 -0.007 -0.0029 0.01 -3.75 -1.563 5.313 -1.338 -0.558 1.896 -1.251 -0.521 1.772 10 H 1 0.9832 -0.1496 -0.1041 0.1779 0.9122 0.3691 0.0398 -0.3815 0.9235 -0.0062 -0.0034 0.0096 -3.302 -1.837 5.139 -1.178 -0.655 1.834 -1.102 -0.613 1.714 11 H 1 0.0414 -0.4304 0.9017 0.3035 0.8653 0.399 0.9519 -0.2571 -0.1664 -0.0028 -0.002 0.0049 -0.382 -0.27 0.652 -0.136 -0.096 0.233 -0.127 -0.09 0.218 12 C 13 0.6133 0.7794 0.128 0.1403 -0.267 0.9534 0.7773 -0.5668 -0.2731 -0.0018 -0.001 0.0028 -0.238 -0.139 0.377 -0.085 -0.05 0.134 -0.079 -0.046 0.126 13 C 13 0.1901 0.5599 0.8064 0.2852 0.7545 -0.5911 0.9394 -0.3424 0.0163 -0.0024 -0.0021 0.0045 -1.275 -1.12 2.395 -0.455 -0.4 0.855 -0.425 -0.374 0.799 14 H 1 0.4333 0.8527 -0.292 0.5985 -0.03 0.8006 0.6739 -0.5216 -0.5233 -0.0011 -8.0E-4 0.0019 -0.577 -0.417 0.994 -0.206 -0.149 0.355 -0.193 -0.139 0.332 15 H 1 0.5568 0.4808 0.6773 -0.4011 -0.5584 0.7261 0.7274 -0.676 -0.1181 -0.0012 -8.0E-4 0.0019 -0.627 -0.406 1.033 -0.224 -0.145 0.369 -0.209 -0.135 0.345 16 H 1 0.1793 0.8318 0.5253 -0.283 -0.4677 0.8373 0.9422 -0.2988 0.1516 -0.0402 0.001 0.0392 -21.462 0.56 20.902 -7.658 0.2 7.458 -7.159 0.187 6.972 17 H 1 0.6435 0.1741 0.7454 0.7642 -0.2025 -0.6124 0.0443 0.9637 -0.2633 -0.0398 6.0E-4 0.0391 -21.216 0.342 20.874 -7.57 0.122 7.448 -7.077 0.114 6.963 18 H 1 0.4948 0.6567 0.5691 -0.2956 0.7431 -0.6004 0.8172 -0.1288 -0.5618 -0.002 -0.0012 0.0032 0.143 0.089 -0.233 0.051 0.032 -0.083 0.048 0.03 -0.078 19 O 17 0.3877 -0.5197 0.7613 0.2855 0.853 0.4369 0.8764 -0.048 -0.4791 -0.0076 -0.0069 0.0145 -1.022 -0.921 1.943 -0.365 -0.329 0.693 -0.341 -0.307 0.648 20 C 13 0.3765 -0.643 0.6669 -0.032 0.7104 0.7031 0.9258 0.2861 -0.2469 -0.0076 -0.0064 0.014 -4.041 -3.417 7.458 -1.442 -1.219 2.661 -1.348 -1.14 2.488 21 H 1 0.0702 0.7566 0.6501 0.6834 -0.5112 0.5212 0.7267 0.4077 -0.5529 -0.0021 -0.0014 0.0035 -1.115 -0.747 1.862 -0.398 -0.266 0.664 -0.372 -0.249 0.621 22 H 1 -0.1857 0.981 -0.0563 0.0078 0.0588 0.9982 0.9826 0.1849 -0.0186 -0.0019 -0.0012 0.0031 -1.04 -0.641 1.68 -0.371 -0.229 0.6 -0.347 -0.214 0.561 23 H 1 -0.6827 0.7127 -0.1614 0.7191 0.616 -0.3217 0.1299 0.3356 0.933 -0.0037 -0.0022 0.0059 -1.997 -1.153 3.15 -0.713 -0.411 1.124 -0.666 -0.385 1.051 24 H 1 0.711 -0.5384 0.4523 0.6811 0.3672 -0.6335 0.175 0.7585 0.6278 -0.0034 -0.0026 0.006 -1.798 -1.387 3.185 -0.642 -0.495 1.136 -0.6 -0.463 1.062 25 H 1 PT3786.200S 2024-10-22T19:50:39.000 -19.28568 -14.52503 -10.35292 -10.34471 -10.34359 -10.33903 -10.33837 -10.28032 -6.80221 -1.16002 -1.07468 -0.86017 -0.82724 -0.82517 -0.77231 -0.72685 -0.66555 -0.63769 -0.60144 -0.58818 -0.58713 -0.55662 -0.55392 -0.51246 -0.50918 -0.49720 -0.48642 -0.47417 -0.47339 -0.47172 -0.47022 -0.42944 -0.41867 -0.40636 -0.36737 -0.30565 -0.18872 0.09703 0.11665 0.15741 0.16702 0.16958 0.18055 0.18129 0.18704 0.19119 0.19860 0.21020 0.21384 0.22594 0.22967 0.23494 0.24009 0.24697 0.26772 0.26931 0.28265 0.29107 0.29676 0.31698 0.36900 0.39949 0.40405 0.42802 0.45027 0.47907 0.49197 0.50782 0.51657 0.53536 0.55612 0.57440 0.59343 0.60398 0.61745 0.62387 0.66164 0.67719 0.68900 0.69968 0.70497 0.71403 0.71691 0.72527 0.73257 0.74061 0.74328 0.75093 0.75312 0.75614 0.76379 0.77203 0.78553 0.78981 0.79417 0.79989 0.81114 0.83684 0.85768 0.87456 0.89974 0.91554 0.92362 0.93688 0.94860 1.00919 1.05809 1.11153 1.12659 1.14873 1.14996 1.17827 1.21335 1.22622 1.28332 1.29571 1.31862 1.34198 1.35577 1.36750 1.38916 1.43086 1.46326 1.49443 1.53298 1.53773 1.56914 1.59065 1.60034 1.60340 1.61450 1.61989 1.63078 1.65045 1.69343 1.71137 1.72723 1.75798 1.79761 1.80051 1.83553 1.83873 1.84915 1.85293 1.86272 1.86924 1.89007 1.89335 1.89868 1.91355 1.92217 1.93624 1.95482 1.96211 1.97050 1.98258 1.98942 1.99804 2.01981 2.07230 2.08925 2.09324 2.10625 2.12361 2.12715 2.16106 2.20220 2.24431 2.26394 2.27409 2.31759 2.35546 2.36215 2.36643 2.38714 2.41335 2.41538 2.47208 2.49042 2.49883 2.50301 2.51156 2.52484 2.67173 2.68535 2.70246 2.72443 2.73150 2.74480 2.75352 2.78634 2.80652 2.84311 2.90716 2.94516 2.95668 2.96357 2.96765 2.97364 3.01174 3.03051 3.06289 3.13997 3.14729 3.16165 3.19158 3.20360 3.22012 3.24698 3.51301 3.70934 -19.28570 -14.52548 -10.35293 -10.34453 -10.34324 -10.33850 -10.33818 -10.28028 -6.79489 -1.16002 -1.07365 -0.86007 -0.82643 -0.82390 -0.77204 -0.72446 -0.66545 -0.63118 -0.60132 -0.58746 -0.58543 -0.55650 -0.55355 -0.51119 -0.50761 -0.48662 -0.48185 -0.47387 -0.47284 -0.47117 -0.47010 -0.42914 -0.41779 -0.40062 -0.35950 -0.30523 0.06608 0.09832 0.11722 0.15863 0.16821 0.17013 0.18069 0.18291 0.18855 0.19369 0.19903 0.21038 0.21564 0.22694 0.22998 0.23532 0.24112 0.24705 0.26990 0.27076 0.28688 0.29263 0.30553 0.32197 0.37073 0.40376 0.41351 0.42895 0.45462 0.48258 0.49955 0.51822 0.52838 0.53722 0.55641 0.57784 0.59631 0.60462 0.61817 0.62747 0.66277 0.67776 0.68998 0.69996 0.70547 0.71438 0.71794 0.72609 0.73305 0.74117 0.74377 0.75158 0.75561 0.75713 0.76557 0.77252 0.78678 0.79067 0.79760 0.80267 0.81239 0.84030 0.86259 0.87604 0.90389 0.91658 0.92918 0.93855 0.95325 1.01382 1.06088 1.11221 1.13360 1.15140 1.15265 1.18915 1.21602 1.22870 1.28821 1.29642 1.32512 1.34784 1.35659 1.36790 1.38983 1.44531 1.47394 1.50647 1.53350 1.54682 1.56983 1.59086 1.60057 1.60370 1.61562 1.62046 1.63196 1.65375 1.69348 1.71341 1.73073 1.75836 1.79828 1.80741 1.83689 1.83959 1.84930 1.85350 1.86404 1.87116 1.89035 1.89429 1.90089 1.91459 1.92281 1.93898 1.95632 1.96629 1.97334 1.98749 1.99341 2.00081 2.02002 2.07358 2.09040 2.10003 2.10679 2.12438 2.12979 2.16548 2.20249 2.24609 2.26512 2.27485 2.31841 2.35570 2.36240 2.36734 2.38821 2.41351 2.41569 2.47281 2.49080 2.49946 2.50367 2.51169 2.52507 2.67966 2.69025 2.70408 2.72728 2.73244 2.74585 2.75380 2.78711 2.80915 2.84317 2.90737 2.94571 2.95720 2.96446 2.96844 2.97430 3.01195 3.03064 3.06428 3.14070 3.14796 3.16180 3.19163 3.20381 3.22027 3.24707 3.51303 3.70936 2-A. 5.00716090e-01 4.52019292e-01 1.15558153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2727 1.1489 2.9372 3.4010 -54.7331 -57.8364 -65.6836 6.1575 8.7783 -4.1009 4.6846 1.5813 -6.2659 6.1575 8.7783 -4.1009 20.2073 4.7996 30.1479 -10.5630 -5.4895 3.6521 -13.7664 8.7963 9.4114 -6.8810 -1601.3403 -559.2108 -322.5857 56.4302 42.7568 34.3924 -28.2129 38.3469 -22.0652 -353.4462 -329.4523 -143.1248 -13.2960 11.2537 15.7049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -393.1801825 0.752901 0. 0.750006 3.411E-9 1.017E-5 6.1227103,-1.3754908,-4.7472195,4.0417971,4.197998,-5.0536127 C01[X(C6H17B1N1O1)] 0.6996008 0.4999424 1.0251942 -0.000000532 0.000009025 0.000034837 -0.000009385 -0.000017265 -0.000044090 0.000010450 -0.000002367 0.000000874 -0.000000478 0.000002036 -0.000000905 0.000001922 -0.000000575 0.000001412 -0.000000429 0.000005435 0.000003937 -0.000000161 -0.000002803 -0.000000535 -0.000000287 -0.000003158 0.000000038 -0.000018378 0.000000557 0.000036993 0.000015151 0.000001996 -0.000002654 0.000003213 0.000003662 -0.000005241 0.000008163 0.000001968 -0.000004092 0.000004492 -0.000006428 0.000011929 -0.000010038 0.000001834 -0.000000222 0.000000416 0.000000618 -0.000001636 -0.000003683 -0.000000193 -0.000001493 0.000010058 0.000005351 -0.000020571 0.000000409 0.000000293 -0.000000148 -0.000016321 0.000007195 -0.000008693 0.000004201 -0.000018639 0.000004406 0.000007790 0.000011101 0.000012137 -0.000007915 0.000002512 0.000001189 0.000003083 0.000000045 -0.000005216 -0.000000416 0.000001208 -0.000006665 -0.000000684 -0.000002418 -0.000003781 -0.000000641 -0.000000990 -0.000001811 112.8813 AuxInfo=1/0/N:3,6,9,1,2;12,20,13,19/E:(1,2,3);/CRV:5.4;1.3,3.3/rA:26nBN4CHHCHHCHHC3C3HHHHHOCHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s2;s9;s9;;s12;s13;s12;s12;s1;s1;s13;s19;s20;s20;s20;s9;s6;s3;/rC:.186,-1.399,-1.5633;1.0229,-.5443,-.4783;2.4119,-1.0487,-.4396;2.3954,-2.1165,-.1901;2.8592,-.9294,-1.4335;1.0242,.8818,-.8704;-.0071,1.2556,-.85;1.4164,.9639,-1.8916;.4124,-.6836,.8661;-.6301,-.3445,.8299;.432,-1.7422,1.1519;-2.6009,2.0035,-.1937;-2.8727,.7214,-.4481;-3.0788,.3652,-1.4652;-2.3997,2.3482,.8229;-2.5978,2.7261,-1.0094;-.8048,-.7971,-1.9266;.1619,-2.5758,-1.2502;-2.8978,-.2186,.5158;-3.2009,-1.5347,.1021;-2.424,-1.923,-.5779;-3.2341,-2.1533,1.0074;-4.1864,-1.5787,-.3917;.9745,-.0899,1.6069;1.647,1.4661,-.1744;2.9986,-.4971,.3133; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 72 C1[X(C6H17BNO)] 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 0 112.8813 AuxInfo=1/0/N:3,6,9,1,2;12,20,13,19/E:(1,2,3);/CRV:5.4;1.3,3.3/rA:26nBN4CHHCHHCHHC3C3HHHHHOCHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s2;s9;s9;;s12;s13;s12;s12;s1;s1;s13;s19;s20;s20;s20;s9;s6;s3;/rC:.186,-1.399,-1.5633;1.0229,-.5443,-.4783;2.4119,-1.0487,-.4396;2.3954,-2.1165,-.1901;2.8592,-.9294,-1.4335;1.0242,.8818,-.8704;-.0071,1.2556,-.85;1.4164,.9639,-1.8916;.4124,-.6836,.8661;-.6301,-.3445,.8299;.432,-1.7422,1.1519;-2.6009,2.0035,-.1937;-2.8727,.7214,-.4481;-3.0788,.3652,-1.4652;-2.3997,2.3482,.8229;-2.5978,2.7261,-1.0094;-.8048,-.7971,-1.9266;.1618,-2.5758,-1.2502;-2.8978,-.2186,.5158;-3.2009,-1.5347,.1021;-2.424,-1.923,-.5779;-3.2341,-2.1533,1.0074;-4.1864,-1.5787,-.3917;.9745,-.0899,1.6069;1.647,1.4661,-.1744;2.9986,-.4971,.3133; 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 11 14 12 1 1 12 1 1 12 1 1 12 12 1 1 1 1 1 16 12 1 1 1 1 1 1 11.0093053 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 1 1 0 1 1 0 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 2.7500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "93_OMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 6 6 6 9 9 9 10 12 12 12 13 13 17 19 20 20 20 2 17 18 3 6 9 4 5 26 7 8 25 10 11 24 19 13 15 16 14 19 21 20 21 22 23 1.615 1.215 1.2179 1.4782 1.4791 1.483 1.0966 1.0965 1.1024 1.0971 1.097 1.1017 1.0969 1.0967 1.1032 2.2928 1.3351 1.0921 1.0897 1.0972 1.3466 2.3892 1.4125 1.103 1.097 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 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 2 2 17 1 1 1 3 3 6 2 2 2 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 13 13 15 12 12 14 1 10 10 13 19 19 19 21 21 22 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 17 19 19 19 20 20 20 20 20 20 21 17 18 18 3 6 9 6 9 9 4 5 26 5 26 26 7 8 25 8 25 25 10 11 24 11 24 24 15 16 16 14 19 19 21 13 20 20 21 22 23 22 23 23 20 111.1775 110.4223 122.6422 108.8985 109.4298 110.2442 109.5832 109.3278 109.3428 108.9094 108.8122 110.3162 108.5601 109.8713 110.3301 108.8284 108.6141 110.1424 109.1424 109.8164 110.2638 109.4059 108.6335 110.3949 108.9023 109.8771 109.5966 121.196 119.6536 119.1395 121.7803 122.5315 115.6843 98.6511 96.7732 101.6069 116.4048 110.9439 106.8721 111.0983 109.362 109.8307 108.6506 131.2545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 9 9 10 10 19 19 1 1 -1 -2 169.3921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.5558 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 17 17 17 18 18 18 2 18 1 1 1 6 6 6 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 6 6 6 2 2 11 11 24 24 15 15 16 16 12 12 14 14 1 10 10 10 13 13 13 19 22 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 12 12 12 12 13 13 13 13 17 19 19 19 19 19 19 20 20 20 2 2 2 2 2 2 17 17 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 13 13 13 13 19 19 19 19 21 20 20 20 20 20 20 21 21 21 3 6 9 3 6 9 21 21 4 5 26 4 5 26 4 5 26 7 8 25 7 8 25 7 8 25 10 11 24 10 11 24 10 11 24 13 20 13 20 13 20 14 19 14 19 10 20 10 20 20 21 22 23 21 22 23 17 17 17 -159.4736 -39.7098 80.5844 60.9293 -179.3069 -59.0128 -100.436 33.3977 -57.9282 60.2453 -178.5895 -177.5969 -59.4234 61.7419 62.5797 -179.2468 -58.0816 63.2572 -55.456 -176.3069 -177.4005 63.8863 -56.9646 -57.5862 -176.2994 62.8497 -58.2196 60.5474 -179.2548 -177.902 -59.1349 61.0628 62.1268 -179.1061 -58.9083 -35.539 82.5262 -148.9113 -30.8461 91.3068 -150.628 179.832 -0.9208 1.0381 -179.7147 -73.4759 179.9546 105.814 -0.7555 128.7606 -39.7449 79.4012 -162.2256 63.9297 -176.9242 -58.551 -21.146 -138.7849 102.0674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00126 0.00162 0.00269 0.00362 0.00375 0.00408 0.00466 0.00493 0.00707 0.00943 0.01250 0.02453 0.02805 0.03169 0.03525 0.03922 0.04099 0.04267 0.04525 0.04628 0.04682 0.04743 0.04844 0.04902 0.05477 0.05921 0.06188 0.07653 0.08037 0.08409 0.09510 0.09611 0.10131 0.10296 0.11379 0.12863 0.12960 0.13481 0.13699 0.13755 0.14449 0.15346 0.16869 0.17529 0.17800 0.18398 0.19034 0.21416 0.22261 0.22942 0.30305 0.32813 0.33232 0.33440 0.33696 0.33939 0.34410 0.34913 0.35107 0.35304 0.35362 0.35472 0.35491 0.35554 0.35565 0.36296 0.36752 0.37336 0.37951 0.46658 0.65595 Angle between quadratic step and forces= 70.72 degrees. 1 2 3 0.00415567 0.00003807 0.00000000 0.00002730 0.00000826 0.00000826 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 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 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 3.05192 2.29599 2.30148 2.79343 2.79501 2.80256 2.07231 2.07210 2.08329 2.07319 2.07302 2.08188 2.07276 2.07251 2.08479 4.33279 2.52292 2.06386 2.05923 2.07340 2.54472 4.51502 2.66920 2.08431 2.07305 2.08477 1.94041 1.92723 2.14051 1.90064 1.90991 1.92412 1.91259 1.90813 1.90839 1.90083 1.89913 1.92538 1.89473 1.91762 1.92562 1.89941 1.89567 1.92235 1.90489 1.91666 1.92447 1.90949 1.89601 1.92675 1.90070 1.91772 1.91282 2.11527 2.08835 2.07938 2.12547 2.13858 2.01907 1.72179 1.68901 1.77337 2.03165 1.93634 1.86527 1.93903 1.90873 1.91691 1.89631 2.29082 2.95645 2.92440 -2.78334 -0.69307 1.40646 1.06342 -3.12950 -1.02997 -1.75294 0.58290 -1.01104 1.05148 -3.11697 -3.09965 -1.03713 1.07760 1.09222 -3.12845 -1.01372 1.10405 -0.96789 -3.07714 -3.09622 1.11503 -0.99422 -1.00507 -3.07701 1.09693 -1.01612 1.05675 -3.12859 -3.10498 -1.03210 1.06575 1.08432 -3.12599 -1.02814 -0.62027 1.44035 -2.59899 -0.53837 1.59360 -2.62895 3.13866 -0.01607 0.01812 -3.13661 -1.28240 3.14080 1.84680 -0.01319 2.24730 -0.69368 1.38581 -2.83137 1.11578 -3.08791 -1.02191 -0.36907 -2.42225 1.78141 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00001 -0.00008 0.00005 0.00004 -0.00993 -0.00360 -0.00228 0.00018 -0.00020 0.00003 0.00006 0.00053 -0.00036 -0.00004 -0.00180 -0.00021 -0.00314 0.00312 0.00312 0.00316 0.00187 0.00186 0.00190 0.00135 0.00264 0.00039 0.00038 0.00039 0.00040 0.00039 0.00040 0.00053 0.00052 0.00053 0.00038 0.00040 0.00041 0.00035 0.00036 0.00038 0.00019 0.00021 0.00023 -0.00003 0.00003 0.00003 -0.00004 0.00002 0.00002 0.00004 0.00010 0.00010 -0.00128 -0.00237 -0.00070 -0.00178 0.00035 -0.00074 -0.00002 0.00088 0.00056 0.00147 0.00235 0.00690 0.00320 0.00775 0.01909 0.01188 0.01242 0.01243 0.00647 0.00701 0.00702 -0.02044 -0.02068 -0.02074 3.05166 2.29592 2.30146 2.79351 2.79502 2.80268 2.07231 2.07209 2.08329 2.07319 2.07302 2.08186 2.07271 2.07249 2.08477 4.33637 2.52296 2.06386 2.05923 2.07341 2.54463 4.52228 2.66927 2.08432 2.07305 2.08477 1.94086 1.92737 2.14095 1.90061 1.90991 1.92430 1.91260 1.90803 1.90833 1.90080 1.89914 1.92538 1.89473 1.91763 1.92562 1.89931 1.89565 1.92235 1.90494 1.91674 1.92447 1.90956 1.89598 1.92671 1.90074 1.91766 1.91286 2.11530 2.08832 2.07936 2.12538 2.13863 2.01911 1.71186 1.68541 1.77110 2.03183 1.93614 1.86530 1.93910 1.90926 1.91655 1.89627 2.28903 2.95624 2.92126 -2.78022 -0.68995 1.40962 1.06528 -3.12763 -1.02807 -1.75159 0.58554 -1.01065 1.05186 -3.11658 -3.09925 -1.03674 1.07800 1.09275 -3.12793 -1.01319 1.10442 -0.96750 -3.07672 -3.09588 1.11539 -0.99384 -1.00487 -3.07679 1.09716 -1.01615 1.05678 -3.12856 -3.10501 -1.03207 1.06577 1.08436 -3.12589 -1.02804 -0.62155 1.43798 -2.59969 -0.54015 1.59396 -2.62969 3.13864 -0.01519 0.01868 -3.13515 -1.28005 -3.13548 1.85000 -0.00543 2.26638 -0.68180 1.39824 -2.81894 1.12225 -3.08090 -1.01489 -0.38950 -2.44293 1.76067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.020073 0.004163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.149900e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 220 A 211 A 211 344 220 37 36 472.4853772809 26 26 26 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 -0.0185819897 0.000000 1.615006 0.000000 2.517905 1.478218 0.000000 2.698429 2.106746 1.096620 0.000000 2.717226 2.105425 1.096508 1.780558 0.000000 2.526865 1.479055 2.416270 3.366418 2.639153 0.000000 2.755568 2.106793 3.365939 4.192591 3.651084 1.097087 0.000000 2.684178 2.103994 2.673938 3.652666 2.424079 1.096995 1.787819 0.000000 2.542679 1.483049 2.415725 2.664705 3.366806 2.416632 2.623199 3.365525 0.000000 2.739602 2.117426 3.370553 3.651479 4.200012 2.670443 2.402119 3.647741 1.096856 0.000000 2.747814 2.107514 2.633137 2.407417 3.638170 3.365400 3.631386 4.189816 1.096724 1.784741 0.000000 4.606537 4.438955 5.874043 6.475865 6.320764 3.854505 2.778116 4.483529 4.174198 3.231897 5.003971 0.000000 3.885297 4.096139 5.573109 5.989322 6.045712 3.922934 2.942510 4.531907 3.806967 2.792605 4.421554 1.335073 0.000000 3.712332 4.315712 5.761829 6.144187 6.077612 4.177965 3.256827 4.554891 4.327095 3.430366 4.859631 2.128194 1.097196 0.000000 5.140250 4.666286 6.023660 6.629667 6.594759 4.091528 3.117219 4.883381 4.135462 3.222204 4.985863 1.092147 2.117947 3.103056 0.000000 5.007293 4.907821 6.298427 7.003765 6.581878 4.066813 2.983185 4.471783 4.919817 4.084516 5.815184 1.089699 2.099865 2.452161 1.881289 0.000000 1.214985 2.345667 3.552710 3.872661 3.699450 2.698063 2.451291 2.834746 3.048578 2.798840 3.449649 3.751253 2.960999 2.595134 4.471707 4.058119 0.000000 1.217890 2.337552 2.837522 2.514628 3.165409 3.583690 3.855884 3.809730 2.849916 3.151583 2.556917 5.451490 4.552235 4.381467 5.924961 5.981885 2.134416 0.000000 3.902056 4.057833 5.458384 5.667213 6.119479 4.302807 3.520592 5.079916 3.361012 2.292814 3.716632 2.351464 1.346610 2.073143 2.632672 3.329785 3.268082 4.246924 0.000000 3.776624 4.376968 5.659688 5.633951 6.280832 4.963472 4.346489 5.615695 3.790000 2.924936 3.787195 3.600859 2.345246 2.465867 4.029678 4.444444 3.224973 3.770991 1.412477 0.000000 2.838657 3.713752 4.916211 4.838818 5.443518 4.454491 4.002331 4.980779 3.415650 2.773370 3.343875 3.949181 2.685269 2.540002 4.495078 4.672256 2.389246 2.750448 2.079759 1.102968 0.000000 4.344508 4.787320 5.932180 5.755532 6.677171 5.556194 5.048175 6.304590 3.934158 3.175619 3.691925 4.372990 3.242392 3.532770 4.581965 5.317996 4.043394 4.099726 2.024344 1.097012 1.795068 0.000000 4.530247 5.311726 6.619688 6.606775 7.151764 5.782162 5.070467 6.332860 4.851064 3.957671 4.872286 3.922381 2.649407 2.481434 4.481967 4.629925 3.794969 4.542973 2.081831 1.103212 1.805325 1.787336 0.000000 3.519350 2.134687 2.678347 3.058624 3.674422 2.661537 2.968162 3.680390 1.103225 1.800849 1.797644 4.517505 4.436396 5.106269 4.236073 5.247436 4.018914 3.873383 4.025064 4.667459 4.436552 4.725390 5.731101 0.000000 3.503227 2.126858 2.641898 3.659919 2.965352 1.101682 1.799105 1.803951 2.688460 3.077630 3.678115 4.281819 4.588789 5.021136 4.260146 4.505876 3.768775 4.438433 4.895875 5.708138 5.312417 6.190497 6.583816 2.458959 0.000000 3.499375 2.128872 1.102429 1.799942 1.804892 2.683409 3.668637 3.082065 2.651140 3.668406 2.973397 6.153386 6.044492 6.390723 6.123495 6.592204 4.424144 3.848717 5.906399 6.289229 5.677325 6.486268 7.300077 2.436477 2.432795 0.000000 C6H17BNO(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 0 112.8813 AuxInfo=1/0/N:3,6,9,1,2;12,20,13,19/E:(1,2,3);/CRV:5.4;1.3,3.3/rA:26nBN4CHHCHHCHHC3C3HHHHHOCHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s2;s9;s9;;s12;s13;s12;s12;s1;s1;s13;s19;s20;s20;s20;s9;s6;s3;/rC:1.1895,-.8301,-1.3324;1.7589,-.0184,-.0576;3.2026,-.3019,.0848;3.343,-1.3838,.1965;3.7186,.0247,-.8259;1.5568,1.4317,-.2673;.4801,1.6346,-.3247;2.0277,1.7172,-1.2161;1.0519,-.4394,1.1763;-.0243,-.2642,1.0575;1.2225,-1.5119,1.3293;-2.2546,1.8713,.1032;-2.2788,.6116,-.3385;-2.3208,.3754,-1.4092;-2.2155,2.0955,1.1713;-2.294,2.6937,-.6106;.1514,-.3435,-1.7347;1.3346,-2.0287,-1.1724;-2.2386,-.4478,.4918;-2.2721,-1.7229,-.1149;-1.3778,-1.886,-.7395;-2.2887,-2.4612,.6964;-3.1827,-1.8487,-.7249;1.4297,.1232,2.0468;2.0002,2.0009,.5652;3.6106,.2217,.9649; 2.2236910 0.7921506 0.6836540 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= 220 220 220 220 220 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -393.180182521933 -393.180182522 1 0.7529 3.886511004362e+02 -1.855270816512e+03 6.009727382627e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572761354 LenY= 1572712513 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. 0.7529 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7812 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1017895454. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.57D-14 1.23D-09 XBig12= 8.69D+01 3.54D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.57D-14 1.23D-09 XBig12= 5.04D+00 5.25D-01. 78 vectors produced by pass 2 Test12= 1.57D-14 1.23D-09 XBig12= 1.12D-01 6.52D-02. 78 vectors produced by pass 3 Test12= 1.57D-14 1.23D-09 XBig12= 1.16D-03 5.07D-03. 78 vectors produced by pass 4 Test12= 1.57D-14 1.23D-09 XBig12= 9.78D-06 3.39D-04. 78 vectors produced by pass 5 Test12= 1.57D-14 1.23D-09 XBig12= 8.01D-08 2.66D-05. 76 vectors produced by pass 6 Test12= 1.57D-14 1.23D-09 XBig12= 5.77D-10 2.04D-06. 27 vectors produced by pass 7 Test12= 1.57D-14 1.23D-09 XBig12= 4.25D-12 2.47D-07. 3 vectors produced by pass 8 Test12= 1.57D-14 1.23D-09 XBig12= 3.55D-14 1.81D-08. 2 vectors produced by pass 9 Test12= 1.57D-14 1.23D-09 XBig12= 3.23D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 576 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.197 1.056 107.033 0.611 3.593 86.412 90.037 1.421 111.076 0.513 3.318 93.230 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 B N C H H C H H C H H C C H H H H H O C H H H H H H 11 14 13 1 1 13 1 1 13 1 1 13 13 1 1 1 1 1 17 13 1 1 1 1 1 1 0.20467 -0.02201 0.03157 0.00014 0.00025 0.01168 -0.00017 -0.00016 0.04631 0.00058 0.00053 0.00052 -0.00016 0.00011 -0.00004 -0.00004 -0.00636 -0.00628 0.00027 0.00898 -0.00035 -0.00009 0.00007 0.00500 0.00011 0.00187 293.57630 -7.11126 35.48601 0.61244 1.10789 13.13367 -0.77506 -0.70165 52.06597 2.59652 2.38374 0.58546 -0.17607 0.49157 -0.19220 -0.18868 -28.41131 -28.06629 -0.16246 10.09547 -1.58024 -0.40023 0.29494 22.34505 0.50715 8.36929 104.75532 -2.53747 12.66229 0.21853 0.39532 4.68642 -0.27656 -0.25037 18.57843 0.92650 0.85058 0.20891 -0.06283 0.17540 -0.06858 -0.06733 -10.13786 -10.01475 -0.05797 3.60231 -0.56387 -0.14281 0.10524 7.97327 0.18096 2.98637 97.92651 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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)|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) 0 2-A -393.1801825 0.752901 0. 0.750006 1.316E-9 1.017E-5 0.2306503 0.2442032 -392.9359794 -392.9350352 -392.990258 6.1227103,-1.3754909,-4.7472194,4.0417974,4.197998,-5.0536126 C01 [X(C6H17B1N1O1)] 0.6996008 0.4999425 1.0251941 0.0491645 0.0482172 0.3894584 0.0311728 0.3190683 0.1350639 0.436033 0.0675967 -0.0251218 -0.5133394 -0.0364101 -0.0819091 -0.0801075 -0.5530106 -0.05656 -0.1803501 -0.0945008 -0.5274192 0.4069446 -0.0500923 0.0753251 -0.1139494 0.1460066 0.0299295 0.0290231 0.0549465 0.1319817 0.0502951 -0.0376341 0.0170147 0.0329426 -0.0374169 0.0363237 -0.0039988 0.0413087 0.0783936 0.0590148 0.0199396 0.001669 0.0028874 0.0803959 0.0322847 0.0788163 0.0190109 -0.0225955 0.0478215 0.0554019 0.0479553 0.0706721 0.3782839 -0.0161855 0.0500537 -0.088711 0.1448978 0.0819314 0.0333925 -0.0120019 -0.0261748 0.0191543 0.0163271 -0.0152801 0.0003787 0.0729782 0.0609984 -0.0128715 0.0513033 0.0362966 0.0665523 -0.0249252 0.0610969 0.0461839 -0.0245114 0.0736053 0.0486506 -0.0889399 0.0631114 0.0888526 -0.0205136 -0.072399 0.0203514 0.3547398 0.1388376 -0.0206397 0.0283815 0.0218918 0.0505048 0.0029561 -0.0124938 0.0104055 0.0348498 0.0792915 0.0115363 0.005768 0.0052564 -0.047962 0.0552839 0.0247229 -0.0030552 0.0506846 -0.5214098 -0.0225778 0.0720784 -0.0395105 -0.5498239 0.0225709 0.0508092 -0.0670789 -0.007198 0.0474658 0.0817055 0.0051942 0.156384 1.2411714 -0.1735277 -0.0389534 -0.7976061 0.4374972 0.1524084 -0.0225297 -0.0304014 -0.0332532 0.0153581 -0.0679016 -0.0206605 0.0048975 -0.032693 0.1839732 -0.0339576 -0.0426757 -0.0259591 0.0640171 0.0075935 -0.0414072 -0.031702 -0.0351633 0.1489857 -0.0190501 -0.0123854 -0.0172574 0.0243468 0.0211417 -0.0115466 0.06136 -0.0062808 -0.3094225 0.0878029 -0.1236444 0.1226395 -0.2072948 0.0049142 -0.0541573 -0.0339676 -0.0443185 -0.1036883 -0.0263618 -0.0725142 -0.0292069 -0.3352143 0.0105473 -0.0703589 0.1540869 -0.1005518 -0.4581478 -0.0977034 -0.0138467 -0.2426786 -1.6126155 0.0889698 0.0358344 0.7445424 -0.5655321 0.341976 0.1860129 0.0452187 0.2254519 0.9647705 0.0424317 0.0876203 0.1610047 0.2436164 0.0799704 0.0292969 0.0234954 0.0065355 -0.0415061 0.0015648 0.0059511 -0.0809494 0.02391 0.0745076 -0.0085199 -0.0167728 -0.022868 -0.0381275 0.0432449 0.0201423 0.0991781 -0.0510352 -0.1436061 -0.0795629 -0.0607293 0.0257996 -0.0255636 0.0182639 -0.0973457 -0.0689179 0.0276073 0.0063585 -0.0637366 -0.0910593 -0.0653841 0.0163891 -0.1049745 -0.0231482 -0.0581478 -0.1076679 0.0026884 -0.0751803 -0.0682286 -0.0302458 -0.0311179 -0.0134402 -0.1044812 -0.0905704 -0.022553 -0.0366247 0.0048715 -0.0477531 -0.0744461 0.0047814 -0.0913834 -0.1335227 -0.0700447 -0.0285148 96.9142845|3.0324206|106.8990038|-0.4862671|0.5209399|85.8282487 -0.000000525 0.000009035 0.000034842 -0.000009377 -0.000017258 -0.000044101 0.000010439 -0.000002362 0.000000873 -0.000000477 0.000002035 -0.000000905 0.000001921 -0.000000575 0.000001418 -0.000000430 0.000005425 0.000003940 -0.000000156 -0.000002804 -0.000000535 -0.000000289 -0.000003158 0.000000044 -0.000018372 0.000000562 0.000036984 0.000015145 0.000001998 -0.000002653 0.000003212 0.000003653 -0.000005237 0.000008164 0.000001969 -0.000004096 0.000004491 -0.000006430 0.000011928 -0.000010041 0.000001836 -0.000000220 0.000000421 0.000000618 -0.000001635 -0.000003686 -0.000000195 -0.000001490 0.000010058 0.000005349 -0.000020574 0.000000407 0.000000289 -0.000000147 -0.000016322 0.000007190 -0.000008696 0.000004205 -0.000018635 0.000004405 0.000007786 0.000011102 0.000012140 -0.000007914 0.000002512 0.000001189 0.000003085 0.000000046 -0.000005216 -0.000000416 0.000001209 -0.000006662 -0.000000686 -0.000002420 -0.000003784 -0.000000643 -0.000000992 -0.000001813 112.8813 AuxInfo=1/0/N:3,6,9,1,2;12,20,13,19/E:(1,2,3);/CRV:5.4;1.3,3.3/rA:26nBN4CHHCHHCHHC3C3HHHHHOCHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s2;s9;s9;;s12;s13;s12;s12;s1;s1;s13;s19;s20;s20;s20;s9;s6;s3;/rC:.186,-1.399,-1.5633;1.0229,-.5443,-.4783;2.4119,-1.0487,-.4396;2.3954,-2.1165,-.1901;2.8592,-.9294,-1.4335;1.0242,.8818,-.8704;-.0071,1.2556,-.85;1.4164,.9639,-1.8916;.4124,-.6836,.8661;-.6301,-.3445,.8299;.432,-1.7422,1.1519;-2.6009,2.0035,-.1937;-2.8727,.7214,-.4481;-3.0788,.3652,-1.4652;-2.3997,2.3482,.8229;-2.5978,2.7261,-1.0094;-.8048,-.7971,-1.9266;.1619,-2.5758,-1.2502;-2.8978,-.2186,.5158;-3.2009,-1.5347,.1021;-2.424,-1.923,-.5779;-3.2341,-2.1533,1.0074;-4.1864,-1.5787,-.3917;.9745,-.0899,1.6069;1.647,1.4661,-.1744;2.9986,-.4971,.3133; Gaussian 16 22-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 72 C1[X(C6H17BNO)] 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 0 112.8813 AuxInfo=1/0/N:3,6,9,1,2;12,20,13,19/E:(1,2,3);/CRV:5.4;1.3,3.3/rA:26nBN4CHHCHHCHHC3C3HHHHHOCHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s2;s9;s9;;s12;s13;s12;s12;s1;s1;s13;s19;s20;s20;s20;s9;s6;s3;/rC:.186,-1.399,-1.5633;1.0229,-.5443,-.4783;2.4119,-1.0487,-.4396;2.3954,-2.1165,-.1901;2.8592,-.9294,-1.4335;1.0242,.8818,-.8704;-.0071,1.2556,-.85;1.4164,.9639,-1.8916;.4124,-.6836,.8661;-.6301,-.3445,.8299;.432,-1.7422,1.1519;-2.6009,2.0035,-.1937;-2.8727,.7214,-.4481;-3.0788,.3652,-1.4652;-2.3997,2.3482,.8229;-2.5978,2.7261,-1.0094;-.8048,-.7971,-1.9266;.1618,-2.5758,-1.2502;-2.8978,-.2186,.5158;-3.2009,-1.5347,.1021;-2.424,-1.923,-.5779;-3.2341,-2.1533,1.0074;-4.1864,-1.5787,-.3917;.9745,-.0899,1.6069;1.647,1.4661,-.1744;2.9986,-.4971,.3133; chk=93_OMe_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 11 14 12 1 1 12 1 1 12 1 1 12 12 1 1 1 1 1 16 12 1 1 1 1 1 1 11.0093053 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 1 1 0 1 1 0 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 2.7500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "93_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 517 A 517 748 579 37 36 472.4853772809 26 26 26 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 -0.0185819897 0.000000 1.615006 0.000000 2.517905 1.478218 0.000000 2.698429 2.106746 1.096620 0.000000 2.717226 2.105425 1.096508 1.780558 0.000000 2.526865 1.479055 2.416270 3.366418 2.639153 0.000000 2.755568 2.106793 3.365939 4.192591 3.651084 1.097087 0.000000 2.684178 2.103994 2.673938 3.652666 2.424079 1.096995 1.787819 0.000000 2.542679 1.483049 2.415725 2.664705 3.366806 2.416632 2.623199 3.365525 0.000000 2.739602 2.117426 3.370553 3.651479 4.200012 2.670443 2.402119 3.647741 1.096856 0.000000 2.747814 2.107514 2.633137 2.407417 3.638170 3.365400 3.631386 4.189816 1.096724 1.784741 0.000000 4.606537 4.438955 5.874043 6.475865 6.320764 3.854505 2.778116 4.483529 4.174198 3.231897 5.003971 0.000000 3.885297 4.096139 5.573109 5.989322 6.045712 3.922934 2.942510 4.531907 3.806967 2.792605 4.421554 1.335073 0.000000 3.712332 4.315712 5.761829 6.144187 6.077612 4.177965 3.256827 4.554891 4.327095 3.430366 4.859631 2.128194 1.097196 0.000000 5.140250 4.666286 6.023660 6.629667 6.594759 4.091528 3.117219 4.883381 4.135462 3.222204 4.985863 1.092147 2.117947 3.103056 0.000000 5.007293 4.907821 6.298427 7.003765 6.581878 4.066813 2.983185 4.471783 4.919817 4.084516 5.815184 1.089699 2.099865 2.452161 1.881289 0.000000 1.214985 2.345667 3.552710 3.872661 3.699450 2.698063 2.451291 2.834746 3.048578 2.798840 3.449649 3.751253 2.960999 2.595134 4.471707 4.058119 0.000000 1.217890 2.337552 2.837522 2.514628 3.165409 3.583690 3.855884 3.809730 2.849916 3.151583 2.556917 5.451490 4.552235 4.381467 5.924961 5.981885 2.134416 0.000000 3.902056 4.057833 5.458384 5.667213 6.119479 4.302807 3.520592 5.079916 3.361012 2.292814 3.716632 2.351464 1.346610 2.073143 2.632672 3.329785 3.268082 4.246924 0.000000 3.776624 4.376968 5.659688 5.633951 6.280832 4.963472 4.346489 5.615695 3.790000 2.924936 3.787195 3.600859 2.345246 2.465867 4.029678 4.444444 3.224973 3.770991 1.412477 0.000000 2.838657 3.713752 4.916211 4.838818 5.443518 4.454491 4.002331 4.980779 3.415650 2.773370 3.343875 3.949181 2.685269 2.540002 4.495078 4.672256 2.389246 2.750448 2.079759 1.102968 0.000000 4.344508 4.787320 5.932180 5.755532 6.677171 5.556194 5.048175 6.304590 3.934158 3.175619 3.691925 4.372990 3.242392 3.532770 4.581965 5.317996 4.043394 4.099726 2.024344 1.097012 1.795068 0.000000 4.530247 5.311726 6.619688 6.606775 7.151764 5.782162 5.070467 6.332860 4.851064 3.957671 4.872286 3.922381 2.649407 2.481434 4.481967 4.629925 3.794969 4.542973 2.081831 1.103212 1.805325 1.787336 0.000000 3.519350 2.134687 2.678347 3.058624 3.674422 2.661537 2.968162 3.680390 1.103225 1.800849 1.797644 4.517505 4.436396 5.106269 4.236073 5.247436 4.018914 3.873383 4.025064 4.667459 4.436552 4.725390 5.731101 0.000000 3.503227 2.126858 2.641898 3.659919 2.965352 1.101682 1.799105 1.803951 2.688460 3.077630 3.678115 4.281819 4.588789 5.021136 4.260146 4.505876 3.768775 4.438433 4.895875 5.708138 5.312417 6.190497 6.583816 2.458959 0.000000 3.499375 2.128872 1.102429 1.799942 1.804892 2.683409 3.668637 3.082065 2.651140 3.668406 2.973397 6.153386 6.044492 6.390723 6.123495 6.592204 4.424144 3.848717 5.906399 6.289229 5.677325 6.486268 7.300077 2.436477 2.432795 0.000000 C6H17BNO(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 0 112.8813 AuxInfo=1/0/N:3,6,9,1,2;12,20,13,19/E:(1,2,3);/CRV:5.4;1.3,3.3/rA:26nBN4CHHCHHCHHC3C3HHHHHOCHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s2;s9;s9;;s12;s13;s12;s12;s1;s1;s13;s19;s20;s20;s20;s9;s6;s3;/rC:1.1895,-.8301,-1.3324;1.7589,-.0184,-.0576;3.2026,-.3019,.0848;3.343,-1.3838,.1965;3.7186,.0247,-.8259;1.5568,1.4317,-.2673;.4801,1.6346,-.3247;2.0277,1.7172,-1.2161;1.0519,-.4394,1.1763;-.0243,-.2642,1.0575;1.2225,-1.5119,1.3293;-2.2546,1.8713,.1032;-2.2788,.6116,-.3385;-2.3208,.3754,-1.4092;-2.2155,2.0955,1.1713;-2.294,2.6937,-.6106;.1514,-.3435,-1.7347;1.3346,-2.0287,-1.1724;-2.2386,-.4478,.4918;-2.2721,-1.7229,-.1149;-1.3778,-1.886,-.7395;-2.2887,-2.4612,.6964;-3.1827,-1.8487,-.7249;1.4297,.1232,2.0468;2.0002,2.0009,.5652;3.6106,.2217,.9649; 2.2236910 0.7921506 0.6836540 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= 578 578 578 578 578 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -393.411397766904 -393.462131162585 -0.050733395680 -393.619625377365 -0.157494214780 -393.620245747504 -0.000620370139 -393.620289824942 -0.000044077438 -393.620298276774 -0.000008451832 -393.620298729630 -0.000000452855 -393.620298858405 -0.000000128775 -393.620298888780 -0.000000030375 -393.620298895641 -0.000000006861 -393.620298896237 -0.000000000596 -393.620298896301 -0.000000000065 -393.620298896310 -0.000000000009 -393.620298896 13 0.7530 3.912789599280e+02 -1.858698272918e+03 6.013322188023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572180808 LenY= 1571844988 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. 0.7530 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 B N C H H C H H C H H C C H H H H H O C H H H H H H 11 14 13 1 1 13 1 1 13 1 1 13 13 1 1 1 1 1 17 13 1 1 1 1 1 1 0.11962 -0.01225 0.02557 0.00004 0.00023 0.00882 -0.00021 -0.00016 0.03746 0.00052 0.00046 0.00017 -0.00001 0.00010 -0.00004 -0.00004 -0.00611 -0.00604 0.00036 0.00700 -0.00038 -0.00010 0.00007 0.00545 0.00012 0.00199 171.58106 -3.95760 28.74456 0.16422 1.00935 9.91859 -0.94867 -0.70608 42.10985 2.32583 2.05780 0.19103 -0.01033 0.45677 -0.17575 -0.17535 -27.31658 -26.97733 -0.21778 7.86929 -1.71809 -0.44254 0.32514 24.38148 0.54560 8.91152 61.22439 -1.41217 10.25677 0.05860 0.36016 3.53920 -0.33851 -0.25195 15.02584 0.82992 0.73427 0.06817 -0.00369 0.16299 -0.06271 -0.06257 -9.74723 -9.62618 -0.07771 2.80796 -0.61306 -0.15791 0.11602 8.69992 0.19468 3.17985 57.23328 -1.32011 9.58815 0.05478 0.33668 3.30849 -0.31644 -0.23552 14.04633 0.77581 0.68641 0.06372 -0.00344 0.15236 -0.05862 -0.05849 -9.11183 -8.99867 -0.07264 2.62491 -0.57309 -0.14762 0.10845 8.13279 0.18199 2.97256 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 0.097059 -0.001953 -0.000775 0.001521 0.009192 -0.006245 -0.002788 -0.008597 -0.011838 0.000988 -0.006065 0.004369 0.000934 0.003686 0.000384 0.000551 0.030893 -0.014743 0.001520 0.009736 0.010862 0.001198 0.002898 -0.002528 -0.002647 0.000285 -0.170810 -0.004990 -0.010696 -0.003915 -0.008582 0.002497 0.005105 0.011877 -0.013746 -0.005971 -0.001353 -0.001789 -0.000226 -0.001416 -0.000286 0.000368 -0.024033 0.033275 -0.001449 -0.007241 -0.005172 -0.000984 -0.001766 -0.001899 0.002102 -0.002447 0.073751 0.006943 0.011471 0.002394 -0.000610 0.003747 -0.002317 -0.003280 0.025584 0.004983 0.007418 -0.002579 -0.000709 -0.002269 -0.000099 -0.000918 -0.006860 -0.018532 -0.000072 -0.002495 -0.005690 -0.000214 -0.001132 0.004427 0.000545 0.002162 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 0.118833 -0.003896 0.000343 -0.003237 0.006417 -0.000596 -0.003810 0.003725 -0.000700 -0.001223 0.000140 -0.001696 -0.002002 -0.002136 -0.001037 -0.001425 -0.015975 -0.004016 -0.000656 -0.000990 0.005704 0.001385 0.000928 0.001143 0.001452 0.001805 -0.306728 -0.008285 0.012904 0.007584 0.006264 -0.007131 -0.002435 -0.000440 -0.006785 -0.005705 0.000698 -0.001094 -0.000763 0.000066 -0.000890 -0.000388 0.000808 -0.021285 -0.002182 -0.009554 -0.005041 -0.001975 -0.000109 0.000630 0.000618 0.004030 -0.119677 -0.001316 -0.003356 -0.003810 0.002434 0.009803 0.004939 0.005029 -0.000683 0.003354 -0.004763 0.000614 0.000513 -0.000179 0.000793 0.000077 -0.021229 -0.013666 0.000039 0.000930 -0.000974 -0.001437 0.000034 0.002397 0.004201 0.001976 0.5026 0.4871 0.7142 -0.5165 0.8317 -0.2038 0.6933 0.2665 -0.6696 -0.2237 -0.2153 0.439 -38.299 -36.861 75.159 -13.666 -13.153 26.819 -12.775 -12.295 25.071 1 B 11 0.685 0.621 0.3811 -0.5078 0.782 -0.3614 -0.5224 0.0541 0.851 -0.0101 -0.0019 0.0119 -0.389 -0.071 0.461 -0.139 -0.025 0.164 -0.13 -0.024 0.154 2 N 14 -0.4127 0.8434 0.3441 0.7428 0.5303 -0.4087 0.5271 -0.0869 0.8453 -0.0122 -0.0076 0.0199 -1.642 -1.024 2.665 -0.586 -0.365 0.951 -0.548 -0.342 0.889 3 C 13 -0.4138 0.6198 0.6668 0.6392 0.7194 -0.272 0.6483 -0.3137 0.6938 -0.0059 -0.0054 0.0112 -3.123 -2.855 5.977 -1.114 -1.019 2.133 -1.042 -0.952 1.994 4 H 1 -0.2931 0.9548 -0.0485 -0.4061 -0.0784 0.9105 0.8656 0.2866 0.4107 -0.0107 -0.0036 0.0143 -5.696 -1.928 7.624 -2.032 -0.688 2.72 -1.9 -0.643 2.543 5 H 1 0.7288 -0.3703 0.576 0.6286 0.6953 -0.3483 -0.2715 0.6159 0.7395 -0.0116 -0.003 0.0145 -1.554 -0.396 1.95 -0.554 -0.141 0.696 -0.518 -0.132 0.65 6 C 13 0.5428 -0.193 0.8174 0.7634 0.5192 -0.3844 -0.3502 0.8326 0.4291 -0.0051 -0.0042 0.0093 -2.721 -2.216 4.937 -0.971 -0.791 1.762 -0.908 -0.739 1.647 7 H 1 0.9448 -0.2208 0.2422 -0.2904 -0.2219 0.9308 0.1517 0.9497 0.2738 -0.0096 -0.0043 0.0139 -5.112 -2.317 7.428 -1.824 -0.827 2.651 -1.705 -0.773 2.478 8 H 1 0.5334 0.8393 0.1052 0.828 -0.5435 0.1378 -0.1728 -0.0136 0.9849 -0.0143 -0.0125 0.0268 -1.916 -1.678 3.594 -0.684 -0.599 1.282 -0.639 -0.56 1.199 9 C 13 -0.0698 0.9511 -0.3009 0.8308 0.2224 0.5103 -0.5522 0.2143 0.8057 -0.0069 -0.0028 0.0098 -3.704 -1.517 5.221 -1.322 -0.541 1.863 -1.236 -0.506 1.742 10 H 1 0.9881 -0.1219 -0.0936 0.1491 0.9082 0.391 0.0374 -0.4003 0.9156 -0.0061 -0.0034 0.0095 -3.281 -1.803 5.084 -1.171 -0.644 1.814 -1.094 -0.602 1.696 11 H 1 0.0327 -0.4388 0.898 0.2964 0.8623 0.4106 0.9545 -0.2528 -0.1583 -0.0029 -0.0021 0.005 -0.392 -0.279 0.671 -0.14 -0.1 0.239 -0.131 -0.093 0.224 12 C 13 0.6101 0.7901 0.0592 0.1721 -0.205 0.9635 0.7734 -0.5776 -0.2611 -0.0017 -0.001 0.0027 -0.233 -0.128 0.361 -0.083 -0.046 0.129 -0.078 -0.043 0.12 13 C 13 0.1939 0.5755 0.7945 0.2821 0.7429 -0.607 0.9396 -0.3418 0.0183 -0.0024 -0.0021 0.0045 -1.271 -1.11 2.382 -0.454 -0.396 0.85 -0.424 -0.37 0.794 14 H 1 0.4132 0.8542 -0.3156 0.6074 -3.0E-4 0.7944 0.6785 -0.5199 -0.519 -0.0011 -8.0E-4 0.0019 -0.576 -0.416 0.992 -0.206 -0.148 0.354 -0.192 -0.139 0.331 15 H 1 0.5457 0.4705 0.6934 -0.4113 -0.5705 0.7109 0.7301 -0.6731 -0.1178 -0.0012 -8.0E-4 0.0019 -0.625 -0.403 1.028 -0.223 -0.144 0.367 -0.208 -0.135 0.343 16 H 1 0.1805 0.8351 0.5196 -0.3008 -0.4562 0.8375 0.9365 -0.3075 0.1688 -0.0407 0.0044 0.0363 -21.713 2.354 19.359 -7.748 0.84 6.908 -7.243 0.785 6.457 17 H 1 0.6468 0.1734 0.7427 0.7621 -0.1827 -0.6211 0.028 0.9678 -0.2503 -0.0403 0.0036 0.0367 -21.48 1.903 19.578 -7.665 0.679 6.986 -7.165 0.635 6.53 18 H 1 0.4897 0.66 0.5697 -0.3009 0.7412 -0.6 0.8183 -0.1224 -0.5616 -0.0019 -0.0012 0.0031 0.138 0.088 -0.225 0.049 0.031 -0.08 0.046 0.029 -0.075 19 O 17 0.3923 -0.4937 0.7761 0.2827 0.8676 0.4091 0.8753 -0.0589 -0.48 -0.0079 -0.0071 0.015 -1.062 -0.956 2.018 -0.379 -0.341 0.72 -0.354 -0.319 0.673 20 C 13 0.3791 -0.6166 0.69 -0.0438 0.7328 0.679 0.9243 0.2877 -0.2508 -0.0076 -0.0064 0.014 -4.049 -3.423 7.472 -1.445 -1.221 2.666 -1.351 -1.142 2.492 21 H 1 0.0766 0.7517 0.655 0.6797 -0.52 0.5173 0.7295 0.4056 -0.5508 -0.0021 -0.0014 0.0035 -1.118 -0.728 1.846 -0.399 -0.26 0.659 -0.373 -0.243 0.616 22 H 1 -0.1891 0.9797 -0.066 0.011 0.0693 0.9975 0.9819 0.1879 -0.0239 -0.0019 -0.0011 0.0031 -1.039 -0.603 1.642 -0.371 -0.215 0.586 -0.347 -0.201 0.548 23 H 1 -0.6906 0.7058 -0.1576 0.7127 0.6274 -0.3137 0.1226 0.3289 0.9364 -0.0036 -0.0018 0.0054 -1.895 -0.96 2.855 -0.676 -0.342 1.019 -0.632 -0.32 0.952 24 H 1 0.6839 -0.5492 0.4803 0.7082 0.3416 -0.6178 0.1752 0.7627 0.6226 -0.0034 -0.0025 0.0059 -1.803 -1.326 3.129 -0.643 -0.473 1.117 -0.601 -0.442 1.044 25 H 1 PT1900.900S 2024-10-22T19:55:27.000 -19.28264 -14.51854 -10.34140 -10.33109 -10.32849 -10.32458 -10.32331 -10.26708 -6.79310 -1.17395 -1.08191 -0.86865 -0.83325 -0.83138 -0.78061 -0.73374 -0.67274 -0.63961 -0.60262 -0.58816 -0.58711 -0.55944 -0.55638 -0.51316 -0.50985 -0.50324 -0.48783 -0.47411 -0.47382 -0.47233 -0.47145 -0.43147 -0.42250 -0.40937 -0.37381 -0.30888 -0.19372 0.08508 0.09725 0.13139 0.13940 0.14233 0.14676 0.14820 0.15457 0.16023 0.17049 0.17206 0.18517 0.19127 0.20111 0.20123 0.21044 0.21629 0.21868 0.22222 0.22925 0.23785 0.25087 0.25690 0.26276 0.27336 0.27356 0.29007 0.30428 0.31015 0.32030 0.32946 0.34160 0.35554 0.36550 0.37075 0.38436 0.38936 0.39639 0.40745 0.40963 0.41401 0.42249 0.43243 0.45443 0.45959 0.46768 0.46993 0.48472 0.49356 0.49558 0.49884 0.50488 0.51046 0.51205 0.51712 0.52246 0.52713 0.53826 0.54903 0.55387 0.56496 0.57161 0.57915 0.59279 0.60656 0.60968 0.62724 0.64121 0.65660 0.65756 0.66798 0.69042 0.69875 0.70581 0.71745 0.73088 0.73559 0.75278 0.75967 0.77310 0.77632 0.78462 0.81115 0.82682 0.84340 0.86321 0.86669 0.87761 0.87998 0.90034 0.91340 0.91659 0.92235 0.93250 0.94429 0.95278 0.95948 0.97528 0.98447 0.99796 1.00434 1.01593 1.02986 1.04092 1.04184 1.05306 1.06312 1.06767 1.07622 1.08002 1.08502 1.09209 1.11409 1.12486 1.14116 1.15046 1.15916 1.17150 1.17479 1.17821 1.19178 1.20521 1.21794 1.22872 1.23363 1.25080 1.25577 1.26774 1.27784 1.29120 1.30204 1.30579 1.32983 1.34614 1.36426 1.36847 1.39177 1.39734 1.40550 1.41535 1.42409 1.43111 1.43630 1.44932 1.46773 1.48470 1.49192 1.49440 1.50379 1.51258 1.51503 1.53459 1.54243 1.55140 1.55556 1.56555 1.57302 1.58355 1.58771 1.59303 1.61503 1.62293 1.63998 1.64980 1.67416 1.68648 1.69464 1.71246 1.72387 1.73207 1.74081 1.76051 1.78864 1.80693 1.80928 1.81567 1.84230 1.85871 1.86798 1.89344 1.93016 1.94531 1.96525 1.98636 2.00046 2.01231 2.04954 2.05401 2.08296 2.10016 2.11310 2.12319 2.13428 2.14074 2.17580 2.19846 2.21814 2.24209 2.24902 2.30255 2.30916 2.32057 2.34727 2.35842 2.37497 2.38102 2.41020 2.44012 2.45154 2.47582 2.48278 2.49101 2.51341 2.56902 2.58908 2.60671 2.62813 2.63578 2.67919 2.69689 2.70306 2.71453 2.74590 2.76504 2.78879 2.79741 2.80105 2.80865 2.82801 2.85565 2.86487 2.87075 2.87414 2.88322 2.89043 2.89486 2.91136 2.92171 2.92446 2.93438 2.94697 2.95334 2.96104 2.96576 2.98219 2.98262 2.99531 3.01010 3.02011 3.03084 3.04622 3.05255 3.07321 3.09425 3.11114 3.11831 3.12611 3.13276 3.15776 3.15962 3.16070 3.17195 3.19974 3.20441 3.22203 3.22786 3.24008 3.25422 3.26679 3.28463 3.29979 3.30770 3.32042 3.32541 3.34001 3.35877 3.37828 3.38880 3.39677 3.41140 3.42631 3.43123 3.44155 3.45001 3.45869 3.46435 3.48654 3.49788 3.50728 3.52166 3.52886 3.53676 3.54362 3.55178 3.55971 3.56230 3.57338 3.58964 3.60442 3.61066 3.61997 3.64806 3.66657 3.67868 3.68908 3.71228 3.72090 3.73475 3.74806 3.76087 3.76733 3.77116 3.77646 3.79344 3.79914 3.80826 3.81690 3.82971 3.83590 3.85032 3.86146 3.89175 3.89976 3.90522 3.91854 3.92639 3.94186 3.97132 3.97439 3.99459 4.00116 4.00954 4.02413 4.03512 4.04622 4.06161 4.06547 4.06971 4.10258 4.11295 4.11855 4.13210 4.14047 4.15223 4.16011 4.16125 4.18058 4.18943 4.19809 4.20747 4.22313 4.22874 4.23582 4.24861 4.26176 4.26609 4.28891 4.29464 4.30441 4.30636 4.32664 4.34332 4.34891 4.35901 4.36030 4.37833 4.38112 4.39743 4.41450 4.42127 4.45248 4.45689 4.48978 4.50024 4.53048 4.53743 4.55602 4.57948 4.58844 4.59887 4.62204 4.63698 4.66777 4.68815 4.70588 4.70865 4.71120 4.72146 4.74672 4.76816 4.77322 4.80224 4.80612 4.82254 4.84335 4.85142 4.90513 4.91386 4.94298 4.94777 4.96167 4.98099 5.01704 5.03662 5.05435 5.05490 5.07076 5.08085 5.08815 5.11523 5.13029 5.14117 5.17570 5.18264 5.21160 5.21868 5.25939 5.26577 5.27695 5.28016 5.29483 5.29962 5.30743 5.31875 5.32925 5.34640 5.35883 5.37102 5.38780 5.39178 5.40684 5.41876 5.44168 5.46854 5.48060 5.49924 5.53293 5.53620 5.57500 5.58702 5.60144 5.62184 5.63497 5.66167 5.67297 5.70298 5.71709 5.73363 5.74057 5.75970 5.77135 5.79250 5.80315 5.82230 5.84597 5.90427 6.00858 6.01404 6.05269 6.12061 6.13585 6.17014 6.19018 6.27299 6.62189 6.85021 6.90714 6.92988 7.03330 7.36703 7.57796 15.44583 23.17338 23.69776 23.70143 23.75180 23.77253 23.95349 32.88567 44.37745 -19.28265 -14.51895 -10.34141 -10.33091 -10.32817 -10.32409 -10.32313 -10.26705 -6.78631 -1.17395 -1.08084 -0.86855 -0.83234 -0.83013 -0.78033 -0.73141 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1.01623 1.03058 1.04151 1.04200 1.05310 1.06332 1.07019 1.07628 1.08334 1.08578 1.09488 1.11448 1.12533 1.14198 1.15140 1.16006 1.17204 1.17570 1.17884 1.19267 1.20608 1.21946 1.22944 1.23667 1.25279 1.25872 1.27034 1.27788 1.29301 1.30228 1.30659 1.33075 1.34650 1.36561 1.36917 1.39236 1.39779 1.40508 1.41656 1.42631 1.43184 1.43661 1.45114 1.46848 1.48532 1.49261 1.49458 1.50507 1.51438 1.51648 1.53584 1.54329 1.55227 1.55673 1.57003 1.57342 1.58379 1.58961 1.59538 1.61571 1.62333 1.64016 1.65061 1.67458 1.68827 1.69687 1.71633 1.72571 1.73533 1.74320 1.76394 1.78919 1.80870 1.81191 1.81743 1.84496 1.85962 1.87305 1.89568 1.93546 1.94609 1.97376 1.98805 2.00725 2.01957 2.05409 2.07080 2.08697 2.10226 2.11481 2.13377 2.14372 2.16113 2.17926 2.21024 2.23123 2.25063 2.26444 2.30548 2.31194 2.32641 2.35114 2.37396 2.37915 2.39159 2.41881 2.44199 2.45939 2.48831 2.49252 2.49918 2.52367 2.57401 2.59660 2.60776 2.62897 2.63712 2.67956 2.69772 2.70356 2.71576 2.74661 2.76636 2.78923 2.79838 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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)|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) GINC-NODO02 NSF 2024-10-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-393.6202989 S2=0.752974 S2-1=0. S2A=0.750006 RMSD=7.827e-09 Dipole=0.7001866,0.4838061,1.0336128 Quadrupole=5.6914816,-1.1858436,-4.505638,4.0609854,4.1390113,-4.9095962 PG=C01 [X(C6H17B1N1O1)] 0 0.1860300955 -1.3990455612 -1.5633200288 0 1.0229088482 -0.5442973951 -0.4782933117 0 2.4118568914 -1.0487293498 -0.4395675877 0 2.395350242 -2.1164705876 -0.1901029785 0 2.8592149936 -0.929414923 -1.4335316101 0 1.0241737292 0.881836271 -0.8703976757 0 -0.007089491 1.2555727264 -0.8499732467 0 1.4163593776 0.9638615446 -1.8916032557 0 0.4124480738 -0.683570925 0.8660932236 0 -0.6300533306 -0.3444968687 0.8298686248 0 0.4320026972 -1.7422301438 1.1518603045 0 -2.6009007206 2.0035158781 -0.1937301701 0 -2.87266392 0.721386808 -0.4481107288 0 -3.0788339858 0.3651649298 -1.4651840194 0 -2.3997294502 2.3482328222 0.8228749235 0 -2.5977596925 2.7260824454 -1.0094088602 0 -0.8048390432 -0.7970572425 -1.9266047498 0 0.1618500438 -2.5757569756 -1.2502373947 0 -2.8977650804 -0.2186006943 0.5158138544 0 -3.200858182 -1.5346677995 0.1020576858 0 -2.4240223759 -1.9229566148 -0.5778666961 0 -3.234114366 -2.1533413595 1.0073601772 0 -4.1864115048 -1.5786662531 -0.3917282831 0 0.97445542 -0.0898985705 1.6069075834 0 1.6470132961 1.4660916701 -0.1743950246 0 2.9985889944 -0.4970507216 0.3132576941